<?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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                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
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               </parameter>
               <parameter dictRef="cc:subversion">
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               <parameter dictRef="cc:rundate">
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               </parameter>
            </parameterList>
         </module>
         <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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                        z3="0.0000"
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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            </module>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.23129"
                           yFract="0.50133768"
                           z3="4.19759"
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                           z3="8.49042"
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                           y3="4.23231"
                           yFract="0.50145853"
                           z3="6.3716"
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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="8.4214"
                           yFract="0.99779621"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           yFract="0.74769668"
                           z3="4.18306"
                           zFract="0.18825653"/>
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                           y3="0.00583"
                           yFract="0.00069076"
                           z3="6.3838"
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                           xFract="0.25164573"
                           y3="8.43694"
                           yFract="0.99963744"
                           z3="8.46633"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           y3="2.13055"
                           yFract="0.25243483"
                           z3="8.44082"
                           zFract="0.37987489"/>
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                           x3="6.36432"
                           xFract="0.75406635"
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                           yFract="0.25081872"
                           z3="6.36879"
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                           yFract="0.49960427"
                           z3="4.21227"
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                           xFract="0.50018246"
                           y3="8.38494"
                           yFract="0.9934763"
                           z3="6.35697"
                           zFract="0.28609226"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           y3="6.31204"
                           yFract="0.74787204"
                           z3="8.47652"
                           zFract="0.38148155"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99955806"
                           y3="6.33876"
                           yFract="0.75103791"
                           z3="4.2637"
                           zFract="0.19188569"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49982583"
                           y3="6.31374"
                           yFract="0.74807346"
                           z3="8.65026"
                           zFract="0.38930063"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24767417"
                           y3="8.43143"
                           yFract="0.9989846"
                           z3="4.24652"
                           zFract="0.19111251"/>
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                           id="a28"
                           x3="0.01145"
                           xFract="0.00135664"
                           y3="2.11646"
                           yFract="0.2507654"
                           z3="8.63537"
                           zFract="0.38863051"/>
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                           xFract="0.99942536"
                           y3="2.10833"
                           yFract="0.24980213"
                           z3="4.18745"
                           zFract="0.1884541"/>
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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="0.74909953"
                           y3="4.20618"
                           yFract="0.49836256"
                           z3="8.64936"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a59" 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 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.11767"
                           xFract="0.48787559"
                           y3="4.23862"
                           yFract="0.50220616"
                           z3="9.43347"
                           zFract="0.4245486"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11956"
                           xFract="0.2511327"
                           y3="4.22853"
                           yFract="0.50101066"
                           z3="4.19789"
                           zFract="0.18892394"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.06943"
                           xFract="0.24519313"
                           y3="4.22842"
                           yFract="0.50099763"
                           z3="8.49709"
                           zFract="0.38240729"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.24051"
                           xFract="0.50243009"
                           y3="4.23333"
                           yFract="0.50157938"
                           z3="6.30391"
                           zFract="0.28370432"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33283"
                           xFract="0.75033531"
                           y3="8.42359"
                           yFract="0.99805569"
                           z3="4.22471"
                           zFract="0.19013096"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2263"
                           xFract="0.50074645"
                           y3="6.31191"
                           yFract="0.74785664"
                           z3="4.17877"
                           zFract="0.18806346"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="8.43743"
                           xFract="0.9996955"
                           y3="0.00802"
                           yFract="0.00095024"
                           z3="6.38213"
                           zFract="0.28722457"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12785"
                           xFract="0.25211493"
                           y3="8.43314"
                           yFract="0.9991872"
                           z3="8.46659"
                           zFract="0.38103465"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21079"
                           xFract="0.49890877"
                           y3="2.07534"
                           yFract="0.24589336"
                           z3="8.41896"
                           zFract="0.37889109"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36935"
                           xFract="0.75466232"
                           y3="2.11337"
                           yFract="0.25039929"
                           z3="6.36396"
                           zFract="0.28640684"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35308"
                           xFract="0.7527346"
                           y3="4.21534"
                           yFract="0.49944787"
                           z3="4.20817"
                           zFract="0.18938659"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22204"
                           xFract="0.50024171"
                           y3="8.38403"
                           yFract="0.99336848"
                           z3="6.35539"
                           zFract="0.28602115"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02667"
                           xFract="0.00315995"
                           y3="6.31259"
                           yFract="0.7479372"
                           z3="8.47402"
                           zFract="0.38136904"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.43747"
                           xFract="0.99970024"
                           y3="6.33871"
                           yFract="0.75103199"
                           z3="4.26145"
                           zFract="0.19178443"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2221"
                           xFract="0.50024882"
                           y3="6.3757"
                           yFract="0.75541469"
                           z3="8.64438"
                           zFract="0.389036"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08823"
                           xFract="0.24742062"
                           y3="8.43297"
                           yFract="0.99916706"
                           z3="4.24488"
                           zFract="0.1910387"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00774"
                           xFract="0.00091706"
                           y3="2.11565"
                           yFract="0.25066943"
                           z3="8.63648"
                           zFract="0.38868047"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.43741"
                           xFract="0.99969313"
                           y3="2.10844"
                           yFract="0.24981517"
                           z3="4.18379"
                           zFract="0.18828938"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.37014"
                           xFract="0.75475592"
                           y3="4.20597"
                           yFract="0.49833768"
                           z3="8.64519"
                           zFract="0.38907246"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21105"
                           xFract="0.49893957"
                           y3="2.09679"
                           yFract="0.24843483"
                           z3="4.23176"
                           zFract="0.19044824"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.30638"
                           xFract="0.74720142"
                           y3="6.27294"
                           yFract="0.74323934"
                           z3="6.42005"
                           zFract="0.28893114"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0694"
                           xFract="0.24518957"
                           y3="2.11592"
                           yFract="0.25070142"
                           z3="6.39398"
                           zFract="0.28775788"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13556"
                           xFract="0.25302844"
                           y3="6.30571"
                           yFract="0.74712204"
                           z3="6.38776"
                           zFract="0.28747795"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.42411"
                           xFract="0.9981173"
                           y3="4.17875"
                           yFract="0.49511256"
                           z3="6.41239"
                           zFract="0.28858641"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32939"
                           xFract="0.74992773"
                           y3="8.43527"
                           yFract="0.99943957"
                           z3="8.49545"
                           zFract="0.38233348"/>
                     <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="8.42503"
                           xFract="0.9982263"
                           y3="2.0658"
                           yFract="0.24476303"
                           z3="6.1778"
                           zFract="0.2780288"/>
                     <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="2.11359"
                           xFract="0.25042536"
                           y3="8.43046"
                           yFract="0.99886967"
                           z3="6.4004"
                           zFract="0.2880468"/>
                     <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="8.41316"
                           xFract="0.99681991"
                           y3="8.32975"
                           yFract="0.9869372"
                           z3="4.21993"
                           zFract="0.18991584"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05128"
                           xFract="0.00607583"
                           y3="0.01523"
                           yFract="0.0018045"
                           z3="8.49438"
                           zFract="0.38228533"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09666"
                           xFract="0.24841943"
                           y3="2.22434"
                           yFract="0.26354739"
                           z3="4.21517"
                           zFract="0.18970162"/>
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                           xFract="0.25188152"
                           y3="2.20502"
                           yFract="0.26125829"
                           z3="8.51552"
                           zFract="0.38323672"/>
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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="0.50410308"
                           y3="2.08802"
                           yFract="0.24739573"
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                           zFract="0.28665167"/>
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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="0.74916706"
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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.5">
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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="0.48849289"
                           y3="4.2471"
                           yFract="0.5032109"
                           z3="9.47306"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11923"
                           xFract="0.2510936"
                           y3="4.22735"
                           yFract="0.50087085"
                           z3="4.19718"
                           zFract="0.18889199"/>
                     <atom elementType="Ni"
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                           x3="2.03924"
                           xFract="0.24161611"
                           y3="4.22947"
                           yFract="0.50112204"
                           z3="8.50092"
                           zFract="0.38257966"/>
                     <atom elementType="Ni"
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                           x3="4.24188"
                           xFract="0.50259242"
                           y3="4.23377"
                           yFract="0.50163152"
                           z3="6.2671"
                           zFract="0.2820477"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.33212"
                           xFract="0.75025118"
                           y3="8.42473"
                           yFract="0.99819076"
                           z3="4.22347"
                           zFract="0.19007516"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2258"
                           xFract="0.5006872"
                           y3="6.31292"
                           yFract="0.7479763"
                           z3="4.17712"
                           zFract="0.1879892"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="8.43725"
                           xFract="0.99967417"
                           y3="0.00916"
                           yFract="0.00108531"
                           z3="6.3814"
                           zFract="0.28719172"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12834"
                           xFract="0.25217299"
                           y3="8.43133"
                           yFract="0.99897275"
                           z3="8.46668"
                           zFract="0.3810387"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21112"
                           xFract="0.49894787"
                           y3="2.04669"
                           yFract="0.24249882"
                           z3="8.4069"
                           zFract="0.37834833"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3720"
                           xFract="0.7549763"
                           y3="2.11183"
                           yFract="0.25021682"
                           z3="6.36152"
                           zFract="0.28629703"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35492"
                           xFract="0.75295261"
                           y3="4.21444"
                           yFract="0.49934123"
                           z3="4.20622"
                           zFract="0.18929883"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2222"
                           xFract="0.50026066"
                           y3="8.3833"
                           yFract="0.99328199"
                           z3="6.35314"
                           zFract="0.28591989"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02681"
                           xFract="0.00317654"
                           y3="6.3143"
                           yFract="0.74813981"
                           z3="8.4726"
                           zFract="0.38130513"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="8.4382"
                           xFract="0.99978673"
                           y3="6.33871"
                           yFract="0.75103199"
                           z3="4.26015"
                           zFract="0.19172592"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50048104"
                           y3="6.41035"
                           yFract="0.75952014"
                           z3="8.63992"
                           zFract="0.38883528"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.08692"
                           xFract="0.2472654"
                           y3="8.43386"
                           yFract="0.99927251"
                           z3="4.24383"
                           zFract="0.19099145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00547"
                           xFract="0.0006481"
                           y3="2.11398"
                           yFract="0.25047156"
                           z3="8.63737"
                           zFract="0.38872052"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.43879"
                           xFract="0.99985664"
                           y3="2.10856"
                           yFract="0.24982938"
                           z3="4.1819"
                           zFract="0.18820432"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.39808"
                           xFract="0.75806635"
                           y3="4.20565"
                           yFract="0.49829976"
                           z3="8.64205"
                           zFract="0.38893114"/>
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                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.49885071"
                           y3="2.09517"
                           yFract="0.24824289"
                           z3="4.22943"
                           zFract="0.19034338"/>
                     <atom elementType="Zn"
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                           x3="6.3080"
                           xFract="0.74739336"
                           y3="6.27502"
                           yFract="0.74348578"
                           z3="6.41856"
                           zFract="0.28886409"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
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                           xFract="0.2447891"
                           y3="2.1156"
                           yFract="0.25066351"
                           z3="6.39166"
                           zFract="0.28765347"/>
                     <atom elementType="Zn"
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                           xFract="0.25285427"
                           y3="6.30553"
                           yFract="0.74710071"
                           z3="6.38664"
                           zFract="0.28742754"/>
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                           xFract="0.99830332"
                           y3="4.17787"
                           yFract="0.49500829"
                           z3="6.4094"
                           zFract="0.28845185"/>
                     <atom elementType="Zn"
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                           x3="6.33093"
                           xFract="0.75011019"
                           y3="8.43469"
                           yFract="0.99937085"
                           z3="8.49457"
                           zFract="0.38229388"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99824289"
                           y3="2.06737"
                           yFract="0.24494905"
                           z3="6.18309"
                           zFract="0.27826688"/>
                     <atom elementType="O"
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                           x3="2.1100"
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                     <bond atomRefs2="a21 a69" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a59" 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 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.12786"
                           xFract="0.48908294"
                           y3="4.2546"
                           yFract="0.50409953"
                           z3="9.50144"
                           zFract="0.42760756"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11833"
                           xFract="0.25098697"
                           y3="4.2271"
                           yFract="0.50084123"
                           z3="4.19527"
                           zFract="0.18880603"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.03117"
                           xFract="0.24065995"
                           y3="4.2280"
                           yFract="0.50094787"
                           z3="8.50469"
                           zFract="0.38274932"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.24302"
                           xFract="0.50272749"
                           y3="4.23344"
                           yFract="0.50159242"
                           z3="6.24162"
                           zFract="0.28090099"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33143"
                           xFract="0.75016943"
                           y3="8.4254"
                           yFract="0.99827014"
                           z3="4.2225"
                           zFract="0.1900315"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22593"
                           xFract="0.50070261"
                           y3="6.31396"
                           yFract="0.74809953"
                           z3="4.17715"
                           zFract="0.18799055"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="8.43732"
                           xFract="0.99968246"
                           y3="0.00982"
                           yFract="0.00116351"
                           z3="6.38121"
                           zFract="0.28718317"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1259"
                           xFract="0.25188389"
                           y3="8.43051"
                           yFract="0.99887559"
                           z3="8.46662"
                           zFract="0.381036"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21084"
                           xFract="0.49891469"
                           y3="2.03089"
                           yFract="0.24062678"
                           z3="8.39883"
                           zFract="0.37798515"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.37342"
                           xFract="0.75514455"
                           y3="2.1116"
                           yFract="0.25018957"
                           z3="6.36042"
                           zFract="0.28624752"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3575"
                           xFract="0.75325829"
                           y3="4.21351"
                           yFract="0.49923104"
                           z3="4.20542"
                           zFract="0.18926283"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22214"
                           xFract="0.50025355"
                           y3="8.3824"
                           yFract="0.99317536"
                           z3="6.34914"
                           zFract="0.28573987"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02662"
                           xFract="0.00315403"
                           y3="6.31778"
                           yFract="0.74855213"
                           z3="8.47163"
                           zFract="0.38126148"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.4388"
                           xFract="0.99985782"
                           y3="6.33877"
                           yFract="0.7510391"
                           z3="4.25918"
                           zFract="0.19168227"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2254"
                           xFract="0.50063981"
                           y3="6.43532"
                           yFract="0.76247867"
                           z3="8.63532"
                           zFract="0.38862826"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08576"
                           xFract="0.24712796"
                           y3="8.43459"
                           yFract="0.999359"
                           z3="4.24282"
                           zFract="0.19094599"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00342"
                           xFract="0.00040521"
                           y3="2.11085"
                           yFract="0.25010071"
                           z3="8.63849"
                           zFract="0.38877093"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.43999"
                           xFract="0.99999882"
                           y3="2.10873"
                           yFract="0.24984953"
                           z3="4.18092"
                           zFract="0.18816022"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.42037"
                           xFract="0.76070735"
                           y3="4.20491"
                           yFract="0.49821209"
                           z3="8.63879"
                           zFract="0.38878443"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20967"
                           xFract="0.49877607"
                           y3="2.0926"
                           yFract="0.24793839"
                           z3="4.2279"
                           zFract="0.19027453"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.30917"
                           xFract="0.74753199"
                           y3="6.27588"
                           yFract="0.74358768"
                           z3="6.41745"
                           zFract="0.28881413"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06392"
                           xFract="0.24454028"
                           y3="2.11606"
                           yFract="0.25071801"
                           z3="6.39126"
                           zFract="0.28763546"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13325"
                           xFract="0.25275474"
                           y3="6.30464"
                           yFract="0.74699526"
                           z3="6.38626"
                           zFract="0.28741044"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.42665"
                           xFract="0.99841825"
                           y3="4.17729"
                           yFract="0.49493957"
                           z3="6.40519"
                           zFract="0.28826238"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33486"
                           xFract="0.75057583"
                           y3="8.43469"
                           yFract="0.99937085"
                           z3="8.49417"
                           zFract="0.38227588"/>
                     <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="8.42522"
                           xFract="0.99824882"
                           y3="2.06912"
                           yFract="0.2451564"
                           z3="6.18761"
                           zFract="0.2784703"/>
                     <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="2.11606"
                           xFract="0.25071801"
                           y3="8.43011"
                           yFract="0.9988282"
                           z3="6.39732"
                           zFract="0.28790819"/>
                     <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="8.41296"
                           xFract="0.99679621"
                           y3="8.33362"
                           yFract="0.98739573"
                           z3="4.22021"
                           zFract="0.18992844"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05198"
                           xFract="0.00615877"
                           y3="0.01248"
                           yFract="0.00147867"
                           z3="8.49695"
                           zFract="0.38240099"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10443"
                           xFract="0.24934005"
                           y3="2.22814"
                           yFract="0.26399763"
                           z3="4.21947"
                           zFract="0.18989514"/>
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                           xFract="0.25268602"
                           y3="2.21325"
                           yFract="0.26223341"
                           z3="8.5213"
                           zFract="0.38349685"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50429976"
                           y3="2.09636"
                           yFract="0.24838389"
                           z3="6.37519"
                           zFract="0.28691224"/>
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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="0.74889692"
                           y3="0.00445"
                           yFract="0.00052725"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50001777"
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                           yFract="0.99185308"
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                           xFract="0.49607464"
                           y3="0.02955"
                           yFract="0.00350118"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           x3="6.32245"
                           xFract="0.74910545"
                           y3="2.08309"
                           yFract="0.24681161"
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                           x3="6.30975"
                           xFract="0.74760071"
                           y3="2.14507"
                           yFract="0.25415521"
                           z3="8.51349"
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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="8.43579"
                           xFract="0.99950118"
                           y3="6.35934"
                           yFract="0.7534763"
                           z3="6.39963"
                           zFract="0.28801215"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.16898"
                           xFract="0.25698815"
                           y3="4.21859"
                           yFract="0.49983294"
                           z3="6.18535"
                           zFract="0.27836859"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00233175"
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                           yFract="0.51463507"
                           z3="4.25786"
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                           xFract="0.02023815"
                           y3="4.21993"
                           yFract="0.49999171"
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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.8">
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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="0.48990403"
                           y3="4.26405"
                           yFract="0.50521919"
                           z3="9.52569"
                           zFract="0.42869892"/>
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                           xFract="0.5000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11613"
                           xFract="0.2507263"
                           y3="4.22815"
                           yFract="0.50096564"
                           z3="4.19064"
                           zFract="0.18859766"/>
                     <atom elementType="Ni"
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                           x3="2.05338"
                           xFract="0.24329147"
                           y3="4.22197"
                           yFract="0.50023341"
                           z3="8.51007"
                           zFract="0.38299145"/>
                     <atom elementType="Ni"
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                           x3="4.24433"
                           xFract="0.5028827"
                           y3="4.23174"
                           yFract="0.501391"
                           z3="6.22177"
                           zFract="0.28000765"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500545"
                           y3="8.42567"
                           yFract="0.99830213"
                           z3="4.22147"
                           zFract="0.18998515"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22709"
                           xFract="0.50084005"
                           y3="6.31551"
                           yFract="0.74828318"
                           z3="4.17976"
                           zFract="0.18810801"/>
                     <atom elementType="Ni"
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                           x3="8.43777"
                           xFract="0.99973578"
                           y3="0.01005"
                           yFract="0.00119076"
                           z3="6.38176"
                           zFract="0.28720792"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11783"
                           xFract="0.25092773"
                           y3="8.43084"
                           yFract="0.99891469"
                           z3="8.4663"
                           zFract="0.3810216"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2095"
                           xFract="0.49875592"
                           y3="2.02756"
                           yFract="0.24023223"
                           z3="8.3932"
                           zFract="0.37773177"/>
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                           x3="6.3736"
                           xFract="0.75516588"
                           y3="2.11326"
                           yFract="0.25038626"
                           z3="6.36088"
                           zFract="0.28626823"/>
                     <atom elementType="Mg"
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                           x3="6.36239"
                           xFract="0.75383768"
                           y3="4.2121"
                           yFract="0.49906398"
                           z3="4.20602"
                           zFract="0.18928983"/>
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                           id="a17"
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                           xFract="0.50020616"
                           y3="8.38083"
                           yFract="0.99298934"
                           z3="6.3406"
                           zFract="0.28535554"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.02583"
                           xFract="0.00306043"
                           y3="6.32558"
                           yFract="0.7494763"
                           z3="8.47093"
                           zFract="0.38122997"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.43948"
                           xFract="0.99993839"
                           y3="6.33897"
                           yFract="0.7510628"
                           z3="4.2583"
                           zFract="0.19164266"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.50075711"
                           y3="6.45697"
                           yFract="0.76504384"
                           z3="8.62836"
                           zFract="0.38831503"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24694905"
                           y3="8.43538"
                           yFract="0.99945261"
                           z3="4.24143"
                           zFract="0.19088344"/>
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                           x3="0.00078"
                           xFract="0.00009242"
                           y3="2.10404"
                           yFract="0.24929384"
                           z3="8.6405"
                           zFract="0.38886139"/>
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                           id="a29"
                           x3="0.00148"
                           xFract="0.00017536"
                           y3="2.10906"
                           yFract="0.24988863"
                           z3="4.18088"
                           zFract="0.18815842"/>
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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="0.76354028"
                           y3="4.20317"
                           yFract="0.49800592"
                           z3="8.63388"
                           zFract="0.38856346"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49869194"
                           y3="2.08741"
                           yFract="0.24732346"
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                           zFract="0.19022817"/>
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                           x3="6.31018"
                           xFract="0.74765166"
                           y3="6.27527"
                           yFract="0.7435154"
                           z3="6.41643"
                           zFract="0.28876823"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
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                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
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                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
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                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.14051"
                           xFract="0.49058175"
                           y3="4.27186"
                           yFract="0.50614455"
                           z3="9.54571"
                           zFract="0.42959991"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11431"
                           xFract="0.25051066"
                           y3="4.22902"
                           yFract="0.50106872"
                           z3="4.18681"
                           zFract="0.18842529"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.07171"
                           xFract="0.24546327"
                           y3="4.21699"
                           yFract="0.49964336"
                           z3="8.51451"
                           zFract="0.38319127"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.24542"
                           xFract="0.50301185"
                           y3="4.23034"
                           yFract="0.50122512"
                           z3="6.20539"
                           zFract="0.27927048"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32965"
                           xFract="0.74995853"
                           y3="8.42589"
                           yFract="0.9983282"
                           z3="4.22062"
                           zFract="0.18994689"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22805"
                           xFract="0.50095379"
                           y3="6.31679"
                           yFract="0.74843483"
                           z3="4.18192"
                           zFract="0.18820522"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="8.43815"
                           xFract="0.99978081"
                           y3="0.01024"
                           yFract="0.00121327"
                           z3="6.38221"
                           zFract="0.28722817"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11118"
                           xFract="0.25013981"
                           y3="8.43112"
                           yFract="0.99894787"
                           z3="8.46604"
                           zFract="0.3810099"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20839"
                           xFract="0.49862441"
                           y3="2.0248"
                           yFract="0.23990521"
                           z3="8.38854"
                           zFract="0.37752205"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.37375"
                           xFract="0.75518365"
                           y3="2.11463"
                           yFract="0.25054858"
                           z3="6.36127"
                           zFract="0.28628578"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36643"
                           xFract="0.75431635"
                           y3="4.21094"
                           yFract="0.49892654"
                           z3="4.20652"
                           zFract="0.18931233"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22141"
                           xFract="0.50016706"
                           y3="8.37954"
                           yFract="0.99283649"
                           z3="6.33355"
                           zFract="0.28503825"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02518"
                           xFract="0.00298341"
                           y3="6.33201"
                           yFract="0.75023815"
                           z3="8.47035"
                           zFract="0.38120387"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00004"
                           xFract="0.00000474"
                           y3="6.33914"
                           yFract="0.75108294"
                           z3="4.25756"
                           zFract="0.19160936"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2272"
                           xFract="0.50085308"
                           y3="6.47483"
                           yFract="0.76715995"
                           z3="8.62261"
                           zFract="0.38805626"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08301"
                           xFract="0.24680213"
                           y3="8.43604"
                           yFract="0.99953081"
                           z3="4.24028"
                           zFract="0.19083168"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00141"
                           xFract="-0.00016706"
                           y3="2.09842"
                           yFract="0.24862796"
                           z3="8.64216"
                           zFract="0.38893609"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00271"
                           xFract="0.00032109"
                           y3="2.10933"
                           yFract="0.24992062"
                           z3="4.18084"
                           zFract="0.18815662"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.4640"
                           xFract="0.76587678"
                           y3="4.20174"
                           yFract="0.49783649"
                           z3="8.62982"
                           zFract="0.38838074"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20838"
                           xFract="0.49862322"
                           y3="2.08312"
                           yFract="0.24681517"
                           z3="4.22602"
                           zFract="0.19018992"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31102"
                           xFract="0.74775118"
                           y3="6.27477"
                           yFract="0.74345616"
                           z3="6.41558"
                           zFract="0.28872997"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06189"
                           xFract="0.24429976"
                           y3="2.11944"
                           yFract="0.25111848"
                           z3="6.39555"
                           zFract="0.28782853"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13281"
                           xFract="0.25270261"
                           y3="6.30033"
                           yFract="0.7464846"
                           z3="6.38733"
                           zFract="0.2874586"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.42754"
                           xFract="0.9985237"
                           y3="4.17655"
                           yFract="0.4948519"
                           z3="6.39057"
                           zFract="0.28760441"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.35204"
                           xFract="0.75261137"
                           y3="8.4363"
                           yFract="0.99956161"
                           z3="8.49441"
                           zFract="0.38228668"/>
                     <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="8.4251"
                           xFract="0.9982346"
                           y3="2.07431"
                           yFract="0.24577133"
                           z3="6.19757"
                           zFract="0.27891854"/>
                     <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="2.1197"
                           xFract="0.25114929"
                           y3="8.42852"
                           yFract="0.99863981"
                           z3="6.39414"
                           zFract="0.28776508"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.41217"
                           xFract="0.99670261"
                           y3="8.33964"
                           yFract="0.988109"
                           z3="4.22085"
                           zFract="0.18995725"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05293"
                           xFract="0.00627133"
                           y3="0.00853"
                           yFract="0.00101066"
                           z3="8.49858"
                           zFract="0.38247435"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25083175"
                           y3="2.23192"
                           yFract="0.2644455"
                           z3="4.22337"
                           zFract="0.19007066"/>
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                           xFract="0.2515391"
                           y3="2.2151"
                           yFract="0.26245261"
                           z3="8.52362"
                           zFract="0.38360126"/>
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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="0.50453199"
                           y3="2.0971"
                           yFract="0.24847156"
                           z3="6.36387"
                           zFract="0.28640279"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74854858"
                           y3="0.0042"
                           yFract="0.00049763"
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                           zFract="0.28564356"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5001327"
                           y3="8.36715"
                           yFract="0.99136848"
                           z3="4.23193"
                           zFract="0.1904559"/>
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                           xFract="0.49598934"
                           y3="0.03547"
                           yFract="0.00420261"
                           z3="8.47588"
                           zFract="0.38145275"/>
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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="6.31137"
                           xFract="0.74779265"
                           y3="2.08143"
                           yFract="0.24661493"
                           z3="4.24568"
                           zFract="0.19107471"/>
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                           x3="6.30849"
                           xFract="0.74745142"
                           y3="2.14461"
                           yFract="0.25410071"
                           z3="8.51791"
                           zFract="0.38334428"/>
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                           x3="0.0000"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
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                     <bond atomRefs2="a38 a65" order="S"/>
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                     <bond atomRefs2="a41 a81" 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.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.15304"
                           xFract="0.49206635"
                           y3="4.28285"
                           yFract="0.50744668"
                           z3="9.5603"
                           zFract="0.43025653"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11358"
                           xFract="0.25042417"
                           y3="4.22948"
                           yFract="0.50112322"
                           z3="4.17996"
                           zFract="0.18811701"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.05971"
                           xFract="0.24404147"
                           y3="4.20972"
                           yFract="0.49878199"
                           z3="8.52293"
                           zFract="0.38357021"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.24679"
                           xFract="0.50317417"
                           y3="4.2285"
                           yFract="0.50100711"
                           z3="6.2070"
                           zFract="0.27934293"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33037"
                           xFract="0.75004384"
                           y3="8.42577"
                           yFract="0.99831398"
                           z3="4.22179"
                           zFract="0.18999955"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22843"
                           xFract="0.50099882"
                           y3="6.31426"
                           yFract="0.74813507"
                           z3="4.18316"
                           zFract="0.18826103"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="8.43835"
                           xFract="0.9998045"
                           y3="0.00955"
                           yFract="0.00113152"
                           z3="6.38012"
                           zFract="0.28713411"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10736"
                           xFract="0.2496872"
                           y3="8.4302"
                           yFract="0.99883886"
                           z3="8.46486"
                           zFract="0.3809568"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20671"
                           xFract="0.49842536"
                           y3="2.04216"
                           yFract="0.24196209"
                           z3="8.3915"
                           zFract="0.37765527"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.37193"
                           xFract="0.75496801"
                           y3="2.11721"
                           yFract="0.25085427"
                           z3="6.36455"
                           zFract="0.28643339"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36952"
                           xFract="0.75468246"
                           y3="4.20891"
                           yFract="0.49868602"
                           z3="4.20613"
                           zFract="0.18929478"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2213"
                           xFract="0.50015403"
                           y3="8.37953"
                           yFract="0.99283531"
                           z3="6.32679"
                           zFract="0.28473402"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02661"
                           xFract="0.00315284"
                           y3="6.33297"
                           yFract="0.7503519"
                           z3="8.47136"
                           zFract="0.38124932"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00026"
                           xFract="0.00003081"
                           y3="6.34106"
                           yFract="0.75131043"
                           z3="4.25814"
                           zFract="0.19163546"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2262"
                           xFract="0.5007346"
                           y3="6.47815"
                           yFract="0.76755332"
                           z3="8.61516"
                           zFract="0.38772097"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08055"
                           xFract="0.24651066"
                           y3="8.43654"
                           yFract="0.99959005"
                           z3="4.23933"
                           zFract="0.19078893"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00346"
                           xFract="-0.00040995"
                           y3="2.09529"
                           yFract="0.24825711"
                           z3="8.64462"
                           zFract="0.3890468"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00424"
                           xFract="0.00050237"
                           y3="2.10858"
                           yFract="0.24983175"
                           z3="4.18398"
                           zFract="0.18829793"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.47992"
                           xFract="0.76776303"
                           y3="4.19838"
                           yFract="0.49743839"
                           z3="8.62579"
                           zFract="0.38819937"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20821"
                           xFract="0.49860308"
                           y3="2.07801"
                           yFract="0.24620972"
                           z3="4.2243"
                           zFract="0.19011251"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3116"
                           xFract="0.74781991"
                           y3="6.27236"
                           yFract="0.74317062"
                           z3="6.41749"
                           zFract="0.28881593"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0618"
                           xFract="0.2442891"
                           y3="2.12338"
                           yFract="0.25158531"
                           z3="6.40087"
                           zFract="0.28806796"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13255"
                           xFract="0.2526718"
                           y3="6.29533"
                           yFract="0.74589218"
                           z3="6.39284"
                           zFract="0.28770657"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.43137"
                           xFract="0.99897749"
                           y3="4.17842"
                           yFract="0.49507346"
                           z3="6.3893"
                           zFract="0.28754725"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.36122"
                           xFract="0.75369905"
                           y3="8.43856"
                           yFract="0.99982938"
                           z3="8.4952"
                           zFract="0.38232223"/>
                     <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="8.42474"
                           xFract="0.99819194"
                           y3="2.07511"
                           yFract="0.24586611"
                           z3="6.2004"
                           zFract="0.2790459"/>
                     <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="2.1200"
                           xFract="0.25118483"
                           y3="8.42737"
                           yFract="0.99850355"
                           z3="6.39098"
                           zFract="0.28762286"/>
                     <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="8.41091"
                           xFract="0.99655332"
                           y3="8.3452"
                           yFract="0.98876777"
                           z3="4.22163"
                           zFract="0.18999235"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05365"
                           xFract="0.00635664"
                           y3="0.00645"
                           yFract="0.00076422"
                           z3="8.49979"
                           zFract="0.3825288"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12543"
                           xFract="0.2518282"
                           y3="2.23464"
                           yFract="0.26476777"
                           z3="4.22345"
                           zFract="0.19007426"/>
                     <atom elementType="O"
                           id="a51"
                           x3="2.10688"
                           xFract="0.24963033"
                           y3="2.2100"
                           yFract="0.26184834"
                           z3="8.52144"
                           zFract="0.38350315"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.25782"
                           xFract="0.50448104"
                           y3="2.09492"
                           yFract="0.24821327"
                           z3="6.3542"
                           zFract="0.2859676"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a55"
                           x3="6.31797"
                           xFract="0.74857464"
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                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.1833"
                           xFract="0.49565166"
                           y3="4.31146"
                           yFract="0.51083649"
                           z3="9.62771"
                           zFract="0.43329028"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11333"
                           xFract="0.25039455"
                           y3="4.23011"
                           yFract="0.50119787"
                           z3="4.16728"
                           zFract="0.18754635"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.02995"
                           xFract="0.2405154"
                           y3="4.19666"
                           yFract="0.4972346"
                           z3="8.54193"
                           zFract="0.38442529"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.24869"
                           xFract="0.50339929"
                           y3="4.22562"
                           yFract="0.50066588"
                           z3="6.2137"
                           zFract="0.27964446"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33206"
                           xFract="0.75024408"
                           y3="8.42548"
                           yFract="0.99827962"
                           z3="4.22475"
                           zFract="0.19013276"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22905"
                           xFract="0.50107227"
                           y3="6.30848"
                           yFract="0.74745024"
                           z3="4.18456"
                           zFract="0.18832403"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="8.43858"
                           xFract="0.99983175"
                           y3="0.00828"
                           yFract="0.00098104"
                           z3="6.3755"
                           zFract="0.28692619"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10254"
                           xFract="0.24911611"
                           y3="8.42827"
                           yFract="0.99861019"
                           z3="8.4620"
                           zFract="0.38082808"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20323"
                           xFract="0.49801303"
                           y3="2.07819"
                           yFract="0.24623104"
                           z3="8.39944"
                           zFract="0.3780126"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36828"
                           xFract="0.75453555"
                           y3="2.1216"
                           yFract="0.25137441"
                           z3="6.37107"
                           zFract="0.28672682"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3741"
                           xFract="0.75522512"
                           y3="4.20499"
                           yFract="0.49822156"
                           z3="4.20441"
                           zFract="0.18921737"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22125"
                           xFract="0.5001481"
                           y3="8.38021"
                           yFract="0.99291588"
                           z3="6.31594"
                           zFract="0.28424572"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02983"
                           xFract="0.00353436"
                           y3="6.33292"
                           yFract="0.75034597"
                           z3="8.47357"
                           zFract="0.38134878"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00057"
                           xFract="0.00006754"
                           y3="6.34496"
                           yFract="0.75177251"
                           z3="4.25941"
                           zFract="0.19169262"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2238"
                           xFract="0.50045024"
                           y3="6.47928"
                           yFract="0.7676872"
                           z3="8.60086"
                           zFract="0.38707741"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07568"
                           xFract="0.24593365"
                           y3="8.43732"
                           yFract="0.99968246"
                           z3="4.23788"
                           zFract="0.19072367"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00737"
                           xFract="-0.00087322"
                           y3="2.09038"
                           yFract="0.24767536"
                           z3="8.64927"
                           zFract="0.38925608"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00718"
                           xFract="0.00085071"
                           y3="2.10691"
                           yFract="0.24963389"
                           z3="4.19057"
                           zFract="0.18859451"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.50671"
                           xFract="0.7709372"
                           y3="4.19175"
                           yFract="0.49665284"
                           z3="8.61868"
                           zFract="0.38787939"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20814"
                           xFract="0.49859479"
                           y3="2.06904"
                           yFract="0.24514692"
                           z3="4.22051"
                           zFract="0.18994194"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31241"
                           xFract="0.74791588"
                           y3="6.26793"
                           yFract="0.74264573"
                           z3="6.42209"
                           zFract="0.28902295"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06167"
                           xFract="0.2442737"
                           y3="2.13102"
                           yFract="0.25249052"
                           z3="6.41099"
                           zFract="0.2885234"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13244"
                           xFract="0.25265877"
                           y3="6.28541"
                           yFract="0.74471682"
                           z3="6.40455"
                           zFract="0.28823357"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.43971"
                           xFract="0.99996564"
                           y3="4.18233"
                           yFract="0.49553673"
                           z3="6.38815"
                           zFract="0.2874955"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3770"
                           xFract="0.75556872"
                           y3="0.00305"
                           yFract="0.00036137"
                           z3="8.49667"
                           zFract="0.38238839"/>
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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="8.42387"
                           xFract="0.99808886"
                           y3="2.07614"
                           yFract="0.24598815"
                           z3="6.20467"
                           zFract="0.27923807"/>
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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="2.11966"
                           xFract="0.25114455"
                           y3="8.42504"
                           yFract="0.99822749"
                           z3="6.38426"
                           zFract="0.28732043"/>
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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="0.99622749"
                           y3="8.35656"
                           yFract="0.99011374"
                           z3="4.22301"
                           zFract="0.19005446"/>
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                           xFract="0.00656754"
                           y3="0.00197"
                           yFract="0.00023341"
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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>
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               </molecule>
               <molecule id="calculation.position.16">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.49606043"
                           y3="4.31504"
                           yFract="0.51126066"
                           z3="9.63515"
                           zFract="0.43362511"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11428"
                           xFract="0.25050711"
                           y3="4.22999"
                           yFract="0.50118365"
                           z3="4.16701"
                           zFract="0.1875342"/>
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                           xFract="0.24057346"
                           y3="4.19587"
                           yFract="0.497141"
                           z3="8.54725"
                           zFract="0.38466472"/>
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                           x3="4.24808"
                           xFract="0.50332701"
                           y3="4.22603"
                           yFract="0.50071445"
                           z3="6.21311"
                           zFract="0.27961791"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.75024526"
                           y3="8.42546"
                           yFract="0.99827725"
                           z3="4.22529"
                           zFract="0.19015707"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.50109834"
                           y3="6.3082"
                           yFract="0.74741706"
                           z3="4.1839"
                           zFract="0.18829433"/>
                     <atom elementType="Ni"
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                           x3="8.43855"
                           xFract="0.9998282"
                           y3="0.00847"
                           yFract="0.00100355"
                           z3="6.3750"
                           zFract="0.28690369"/>
                     <atom elementType="Ni"
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                           x3="2.10379"
                           xFract="0.24926422"
                           y3="8.42833"
                           yFract="0.9986173"
                           z3="8.4611"
                           zFract="0.38078758"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2028"
                           xFract="0.49796209"
                           y3="2.07871"
                           yFract="0.24629265"
                           z3="8.40046"
                           zFract="0.37805851"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36819"
                           xFract="0.75452488"
                           y3="2.12119"
                           yFract="0.25132583"
                           z3="6.37117"
                           zFract="0.28673132"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37357"
                           xFract="0.75516232"
                           y3="4.20461"
                           yFract="0.49817654"
                           z3="4.20341"
                           zFract="0.18917237"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22137"
                           xFract="0.50016232"
                           y3="8.38083"
                           yFract="0.99298934"
                           z3="6.31672"
                           zFract="0.28428083"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03007"
                           xFract="0.0035628"
                           y3="6.33282"
                           yFract="0.75033412"
                           z3="8.47359"
                           zFract="0.38134968"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00059"
                           xFract="0.00006991"
                           y3="6.3451"
                           yFract="0.7517891"
                           z3="4.25923"
                           zFract="0.19168452"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50041351"
                           y3="6.47822"
                           yFract="0.76756161"
                           z3="8.59935"
                           zFract="0.38700945"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.07523"
                           xFract="0.24588033"
                           y3="8.43724"
                           yFract="0.99967299"
                           z3="4.23799"
                           zFract="0.19072862"/>
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                           id="a28"
                           x3="-0.00817"
                           xFract="-0.00096801"
                           y3="2.08988"
                           yFract="0.24761611"
                           z3="8.64965"
                           zFract="0.38927318"/>
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                           id="a29"
                           x3="0.00751"
                           xFract="0.00088981"
                           y3="2.10684"
                           yFract="0.24962559"
                           z3="4.19099"
                           zFract="0.18861341"/>
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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="0.77105806"
                           y3="4.19112"
                           yFract="0.4965782"
                           z3="8.61841"
                           zFract="0.38786724"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49862559"
                           y3="2.06896"
                           yFract="0.24513744"
                           z3="4.21968"
                           zFract="0.18990459"/>
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                           xFract="0.7478981"
                           y3="6.26808"
                           yFract="0.74266351"
                           z3="6.42294"
                           zFract="0.28906121"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24425355"
                           y3="2.13152"
                           yFract="0.25254976"
                           z3="6.41107"
                           zFract="0.288527"/>
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                           xFract="0.25272986"
                           y3="6.28447"
                           yFract="0.74460545"
                           z3="6.4059"
                           zFract="0.28829433"/>
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                           xFract="0.00011374"
                           y3="4.18253"
                           yFract="0.49556043"
                           z3="6.38715"
                           zFract="0.2874505"/>
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                           xFract="0.75553199"
                           y3="0.00326"
                           yFract="0.00038626"
                           z3="8.49653"
                           zFract="0.38238209"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99805806"
                           y3="2.07631"
                           yFract="0.24600829"
                           z3="6.20467"
                           zFract="0.27923807"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25105687"
                           y3="8.42462"
                           yFract="0.99817773"
                           z3="6.38261"
                           zFract="0.28724617"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.9961872"
                           y3="8.35828"
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                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a58" 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="4.21775"
                           xFract="0.49973341"
                           y3="4.34717"
                           yFract="0.51506754"
                           z3="9.70219"
                           zFract="0.43664221"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12278"
                           xFract="0.25151422"
                           y3="4.22892"
                           yFract="0.50105687"
                           z3="4.16462"
                           zFract="0.18742664"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.03489"
                           xFract="0.24110071"
                           y3="4.18876"
                           yFract="0.49629858"
                           z3="8.59509"
                           zFract="0.38681773"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.24256"
                           xFract="0.50267299"
                           y3="4.22974"
                           yFract="0.50115403"
                           z3="6.20771"
                           zFract="0.27937489"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33213"
                           xFract="0.75025237"
                           y3="8.42532"
                           yFract="0.99826066"
                           z3="4.23013"
                           zFract="0.19037489"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23132"
                           xFract="0.50134123"
                           y3="6.30571"
                           yFract="0.74712204"
                           z3="4.17799"
                           zFract="0.18802835"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="8.43828"
                           xFract="0.99979621"
                           y3="0.01016"
                           yFract="0.00120379"
                           z3="6.37057"
                           zFract="0.28670432"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11502"
                           xFract="0.25059479"
                           y3="8.42888"
                           yFract="0.99868246"
                           z3="8.45299"
                           zFract="0.38042259"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.1990"
                           xFract="0.49751185"
                           y3="2.08343"
                           yFract="0.2468519"
                           z3="8.40968"
                           zFract="0.37847345"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3674"
                           xFract="0.75443128"
                           y3="2.11746"
                           yFract="0.25088389"
                           z3="6.37208"
                           zFract="0.28677228"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36877"
                           xFract="0.7545936"
                           y3="4.20115"
                           yFract="0.49776659"
                           z3="4.19443"
                           zFract="0.18876823"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22246"
                           xFract="0.50029147"
                           y3="8.38643"
                           yFract="0.99365284"
                           z3="6.32373"
                           zFract="0.28459631"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03226"
                           xFract="0.00382227"
                           y3="6.33195"
                           yFract="0.75023104"
                           z3="8.47373"
                           zFract="0.38135599"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00083"
                           xFract="0.00009834"
                           y3="6.34642"
                           yFract="0.7519455"
                           z3="4.25763"
                           zFract="0.19161251"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22078"
                           xFract="0.50009242"
                           y3="6.46864"
                           yFract="0.76642654"
                           z3="8.58575"
                           zFract="0.38639739"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0712"
                           xFract="0.24540284"
                           y3="8.43646"
                           yFract="0.99958057"
                           z3="4.23905"
                           zFract="0.19077633"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01542"
                           xFract="-0.00182701"
                           y3="2.08531"
                           yFract="0.24707464"
                           z3="8.6531"
                           zFract="0.38942844"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01043"
                           xFract="0.00123578"
                           y3="2.10626"
                           yFract="0.24955687"
                           z3="4.19479"
                           zFract="0.18878443"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.51695"
                           xFract="0.77215047"
                           y3="4.18544"
                           yFract="0.49590521"
                           z3="8.6160"
                           zFract="0.38775878"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21072"
                           xFract="0.49890047"
                           y3="2.06826"
                           yFract="0.2450545"
                           z3="4.21224"
                           zFract="0.18956976"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31096"
                           xFract="0.74774408"
                           y3="6.26941"
                           yFract="0.74282109"
                           z3="6.43052"
                           zFract="0.28940234"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.05994"
                           xFract="0.24406872"
                           y3="2.13606"
                           yFract="0.25308768"
                           z3="6.41177"
                           zFract="0.28855851"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13844"
                           xFract="0.25336967"
                           y3="6.2760"
                           yFract="0.7436019"
                           z3="6.41806"
                           zFract="0.28884158"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01218"
                           xFract="0.00144313"
                           y3="4.18435"
                           yFract="0.49577607"
                           z3="6.37815"
                           zFract="0.28704545"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.37391"
                           xFract="0.75520261"
                           y3="0.00523"
                           yFract="0.00061967"
                           z3="8.49529"
                           zFract="0.38232628"/>
                     <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="8.42122"
                           xFract="0.99777488"
                           y3="2.07792"
                           yFract="0.24619905"
                           z3="6.20471"
                           zFract="0.27923987"/>
                     <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="2.11223"
                           xFract="0.25026422"
                           y3="8.42079"
                           yFract="0.99772393"
                           z3="6.36779"
                           zFract="0.28657921"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.40476"
                           xFract="0.99582464"
                           y3="8.37384"
                           yFract="0.99216114"
                           z3="4.22197"
                           zFract="0.19000765"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06323"
                           xFract="0.00749171"
                           y3="-0.01251"
                           yFract="-0.00148223"
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                           zFract="0.38271377"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25496327"
                           y3="2.24822"
                           yFract="0.26637678"
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                           yFract="0.24910782"
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                           yFract="0.49978673"
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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.19">
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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="0.50463152"
                           y3="4.39001"
                           yFract="0.52014336"
                           z3="9.79158"
                           zFract="0.44066517"/>
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                           yFract="0.7500"
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                           zFract="0.0000"/>
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                           y3="4.22749"
                           yFract="0.50088744"
                           z3="4.16143"
                           zFract="0.18728308"/>
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                           x3="2.04083"
                           xFract="0.2418045"
                           y3="4.17927"
                           yFract="0.49517417"
                           z3="8.65888"
                           zFract="0.38968857"/>
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                           xFract="0.50180095"
                           y3="4.23468"
                           yFract="0.50173934"
                           z3="6.20051"
                           zFract="0.27905086"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.75026185"
                           y3="8.42513"
                           yFract="0.99823815"
                           z3="4.23657"
                           zFract="0.19066472"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.50166351"
                           y3="6.30238"
                           yFract="0.74672749"
                           z3="4.1701"
                           zFract="0.18767327"/>
                     <atom elementType="Ni"
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                           x3="8.43792"
                           xFract="0.99975355"
                           y3="0.01242"
                           yFract="0.00147156"
                           z3="6.36466"
                           zFract="0.28643834"/>
                     <atom elementType="Ni"
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                           x3="2.13001"
                           xFract="0.25237085"
                           y3="8.42961"
                           yFract="0.99876896"
                           z3="8.44217"
                           zFract="0.37993564"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.19394"
                           xFract="0.49691232"
                           y3="2.08971"
                           yFract="0.24759597"
                           z3="8.42197"
                           zFract="0.37902655"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36635"
                           xFract="0.75430687"
                           y3="2.11248"
                           yFract="0.25029384"
                           z3="6.37329"
                           zFract="0.28682673"/>
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                           x3="6.36238"
                           xFract="0.75383649"
                           y3="4.19654"
                           yFract="0.49722038"
                           z3="4.18247"
                           zFract="0.18822997"/>
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                           xFract="0.50046445"
                           y3="8.39389"
                           yFract="0.99453673"
                           z3="6.33308"
                           zFract="0.2850171"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00416706"
                           y3="6.33079"
                           yFract="0.7500936"
                           z3="8.47392"
                           zFract="0.38136454"/>
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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="0.00013626"
                           y3="6.34819"
                           yFract="0.75215521"
                           z3="4.2555"
                           zFract="0.19151665"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49966351"
                           y3="6.45586"
                           yFract="0.76491232"
                           z3="8.56762"
                           zFract="0.38558146"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.06583"
                           xFract="0.24476659"
                           y3="8.43542"
                           yFract="0.99945735"
                           z3="4.24046"
                           zFract="0.19083978"/>
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                           id="a28"
                           x3="-0.02508"
                           xFract="-0.00297156"
                           y3="2.07923"
                           yFract="0.24635427"
                           z3="8.6577"
                           zFract="0.38963546"/>
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                           x3="0.01432"
                           xFract="0.00169668"
                           y3="2.10548"
                           yFract="0.24946445"
                           z3="4.19985"
                           zFract="0.18901215"/>
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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="0.77360782"
                           y3="4.17786"
                           yFract="0.49500711"
                           z3="8.61279"
                           zFract="0.38761431"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49926659"
                           y3="2.06732"
                           yFract="0.24494313"
                           z3="4.20233"
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                           xFract="0.74753791"
                           y3="6.27118"
                           yFract="0.74303081"
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                           zFract="0.28985779"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1421"
                           yFract="0.25380332"
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                           xFract="0.25422156"
                           y3="6.26471"
                           yFract="0.74226422"
                           z3="6.43426"
                           zFract="0.28957066"/>
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                     <bond atomRefs2="a16 a77" order="S"/>
                     <bond atomRefs2="a17 a57" order="S"/>
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                     <bond atomRefs2="a19 a21" order="S"/>
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                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a58" 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="4.2294"
                           xFract="0.50111374"
                           y3="4.36066"
                           yFract="0.51666588"
                           z3="9.73198"
                           zFract="0.4379829"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12745"
                           xFract="0.25206754"
                           y3="4.22922"
                           yFract="0.50109242"
                           z3="4.16096"
                           zFract="0.18726193"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.03869"
                           xFract="0.24155095"
                           y3="4.18592"
                           yFract="0.49596209"
                           z3="8.63007"
                           zFract="0.38839199"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.24111"
                           xFract="0.50250118"
                           y3="4.23053"
                           yFract="0.50124763"
                           z3="6.20397"
                           zFract="0.27920657"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33068"
                           xFract="0.75008057"
                           y3="8.42407"
                           yFract="0.99811256"
                           z3="4.22986"
                           zFract="0.19036274"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23227"
                           xFract="0.50145379"
                           y3="6.30807"
                           yFract="0.74740166"
                           z3="4.17913"
                           zFract="0.18807966"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="8.43905"
                           xFract="0.99988744"
                           y3="0.0103"
                           yFract="0.00122038"
                           z3="6.37137"
                           zFract="0.28674032"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11857"
                           xFract="0.2510154"
                           y3="8.43081"
                           yFract="0.99891114"
                           z3="8.44809"
                           zFract="0.38020207"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.1966"
                           xFract="0.49722749"
                           y3="2.08472"
                           yFract="0.24700474"
                           z3="8.41783"
                           zFract="0.37884023"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36794"
                           xFract="0.75449526"
                           y3="2.11685"
                           yFract="0.25081161"
                           z3="6.36944"
                           zFract="0.28665347"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36763"
                           xFract="0.75445853"
                           y3="4.20027"
                           yFract="0.49766232"
                           z3="4.19461"
                           zFract="0.18877633"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22157"
                           xFract="0.50018602"
                           y3="8.38919"
                           yFract="0.99397986"
                           z3="6.32821"
                           zFract="0.28479793"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03312"
                           xFract="0.00392417"
                           y3="6.33126"
                           yFract="0.75014929"
                           z3="8.47133"
                           zFract="0.38124797"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00114"
                           xFract="0.00013507"
                           y3="6.34596"
                           yFract="0.751891"
                           z3="4.25663"
                           zFract="0.19156751"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21968"
                           xFract="0.49996209"
                           y3="6.4635"
                           yFract="0.76581754"
                           z3="8.57913"
                           zFract="0.38609946"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07031"
                           xFract="0.24529739"
                           y3="8.43444"
                           yFract="0.99934123"
                           z3="4.23958"
                           zFract="0.19080018"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01983"
                           xFract="-0.00234953"
                           y3="2.08272"
                           yFract="0.24676777"
                           z3="8.6530"
                           zFract="0.38942394"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01113"
                           xFract="0.00131872"
                           y3="2.10726"
                           yFract="0.24967536"
                           z3="4.19308"
                           zFract="0.18870747"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.51624"
                           xFract="0.77206635"
                           y3="4.18319"
                           yFract="0.49563863"
                           z3="8.61453"
                           zFract="0.38769262"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21238"
                           xFract="0.49909716"
                           y3="2.06868"
                           yFract="0.24510427"
                           z3="4.2109"
                           zFract="0.18950945"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31139"
                           xFract="0.74779502"
                           y3="6.26846"
                           yFract="0.74270853"
                           z3="6.43348"
                           zFract="0.28953555"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.05836"
                           xFract="0.24388152"
                           y3="2.1382"
                           yFract="0.25334123"
                           z3="6.4088"
                           zFract="0.28842484"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14098"
                           xFract="0.25367062"
                           y3="6.27164"
                           yFract="0.74308531"
                           z3="6.42353"
                           zFract="0.28908776"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01725"
                           xFract="0.00204384"
                           y3="4.18496"
                           yFract="0.49584834"
                           z3="6.37118"
                           zFract="0.28673177"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.36847"
                           xFract="0.75455806"
                           y3="0.00253"
                           yFract="0.00029976"
                           z3="8.49414"
                           zFract="0.38227453"/>
                     <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="8.42033"
                           xFract="0.99766943"
                           y3="2.07812"
                           yFract="0.24622275"
                           z3="6.2029"
                           zFract="0.27915842"/>
                     <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="2.10933"
                           xFract="0.24992062"
                           y3="8.41882"
                           yFract="0.99749052"
                           z3="6.35631"
                           zFract="0.28606256"/>
                     <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="8.4038"
                           xFract="0.9957109"
                           y3="8.38239"
                           yFract="0.99317417"
                           z3="4.21962"
                           zFract="0.18990189"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06898"
                           xFract="0.00817299"
                           y3="-0.02088"
                           yFract="-0.00247393"
                           z3="8.50256"
                           zFract="0.38265347"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25571801"
                           y3="2.25311"
                           yFract="0.26695616"
                           z3="4.21346"
                           zFract="0.18962466"/>
                     <atom elementType="O"
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                           x3="2.0215"
                           xFract="0.23951422"
                           y3="2.17547"
                           yFract="0.25775711"
                           z3="8.5046"
                           zFract="0.38274527"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.24639"
                           xFract="0.50312678"
                           y3="2.11042"
                           yFract="0.25004976"
                           z3="6.3656"
                           zFract="0.28648065"/>
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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="0.74927488"
                           y3="0.00203"
                           yFract="0.00024052"
                           z3="6.34568"
                           zFract="0.28558416"/>
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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="4.21575"
                           xFract="0.49949645"
                           y3="8.32052"
                           yFract="0.9858436"
                           z3="4.21789"
                           zFract="0.18982403"/>
                     <atom elementType="O"
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                           x3="4.1425"
                           xFract="0.49081754"
                           y3="0.08791"
                           yFract="0.01041588"
                           z3="8.43386"
                           zFract="0.37956166"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.27825"
                           xFract="0.74386848"
                           y3="2.06405"
                           yFract="0.24455569"
                           z3="4.24772"
                           zFract="0.19116652"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.34456"
                           xFract="0.75172512"
                           y3="2.10731"
                           yFract="0.24968128"
                           z3="8.50891"
                           zFract="0.38293924"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a63"
                           x3="0.00185"
                           xFract="0.00021919"
                           y3="6.35597"
                           yFract="0.75307701"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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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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                           y3="8.38902"
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                           yFract="0.2496481"
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                           y3="4.18325"
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                           z3="8.61466"
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                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
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                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
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                     <bond atomRefs2="a39 a71" order="S"/>
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                     <bond atomRefs2="a40 a65" order="S"/>
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                     <bond atomRefs2="a41 a58" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.23564"
                           xFract="0.50185308"
                           y3="4.37279"
                           yFract="0.51810308"
                           z3="9.77694"
                           zFract="0.4400063"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13027"
                           xFract="0.25240166"
                           y3="4.23063"
                           yFract="0.50125948"
                           z3="4.15375"
                           zFract="0.18693744"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.04326"
                           xFract="0.24209242"
                           y3="4.18646"
                           yFract="0.49602607"
                           z3="8.66951"
                           zFract="0.39016697"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.24292"
                           xFract="0.50271564"
                           y3="4.2286"
                           yFract="0.50101896"
                           z3="6.20082"
                           zFract="0.27906481"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32724"
                           xFract="0.74967299"
                           y3="8.42111"
                           yFract="0.99776185"
                           z3="4.22401"
                           zFract="0.19009946"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23239"
                           xFract="0.50146801"
                           y3="6.31473"
                           yFract="0.74819076"
                           z3="4.18824"
                           zFract="0.18848965"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00065"
                           xFract="0.00007701"
                           y3="0.00879"
                           yFract="0.00104147"
                           z3="6.37788"
                           zFract="0.2870333"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11476"
                           xFract="0.25056398"
                           y3="8.4354"
                           yFract="0.99945498"
                           z3="8.44445"
                           zFract="0.38003825"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.19434"
                           xFract="0.49695972"
                           y3="2.08452"
                           yFract="0.24698104"
                           z3="8.43035"
                           zFract="0.37940369"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36999"
                           xFract="0.75473815"
                           y3="2.11891"
                           yFract="0.25105569"
                           z3="6.36207"
                           zFract="0.28632178"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37002"
                           xFract="0.75474171"
                           y3="4.20195"
                           yFract="0.49786137"
                           z3="4.20464"
                           zFract="0.18922772"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21809"
                           xFract="0.4997737"
                           y3="8.39053"
                           yFract="0.99413863"
                           z3="6.33206"
                           zFract="0.2849712"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0333"
                           xFract="0.0039455"
                           y3="6.3298"
                           yFract="0.7499763"
                           z3="8.46468"
                           zFract="0.38094869"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00176"
                           xFract="0.00020853"
                           y3="6.34361"
                           yFract="0.75161256"
                           z3="4.25567"
                           zFract="0.1915243"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21955"
                           xFract="0.49994668"
                           y3="6.45997"
                           yFract="0.76539929"
                           z3="8.57702"
                           zFract="0.3860045"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07233"
                           xFract="0.24553673"
                           y3="8.4299"
                           yFract="0.99880332"
                           z3="4.23934"
                           zFract="0.19078938"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.02311"
                           xFract="-0.00273815"
                           y3="2.08127"
                           yFract="0.24659597"
                           z3="8.64856"
                           zFract="0.38922412"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00961"
                           xFract="0.00113863"
                           y3="2.11007"
                           yFract="0.25000829"
                           z3="4.1841"
                           zFract="0.18830333"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.50398"
                           xFract="0.77061374"
                           y3="4.1836"
                           yFract="0.4956872"
                           z3="8.61312"
                           zFract="0.38762916"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21394"
                           xFract="0.49928199"
                           y3="2.07064"
                           yFract="0.24533649"
                           z3="4.21603"
                           zFract="0.18974032"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31399"
                           xFract="0.74810308"
                           y3="6.26476"
                           yFract="0.74227014"
                           z3="6.43238"
                           zFract="0.28948605"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.05595"
                           xFract="0.24359597"
                           y3="2.1394"
                           yFract="0.25348341"
                           z3="6.40067"
                           zFract="0.28805896"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14152"
                           xFract="0.2537346"
                           y3="6.26875"
                           yFract="0.74274289"
                           z3="6.42456"
                           zFract="0.28913411"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01878"
                           xFract="0.00222512"
                           y3="4.18436"
                           yFract="0.49577725"
                           z3="6.36365"
                           zFract="0.28639289"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.35736"
                           xFract="0.75324171"
                           y3="-0.00671"
                           yFract="-0.00079502"
                           z3="8.49215"
                           zFract="0.38218497"/>
                     <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="8.42084"
                           xFract="0.99772986"
                           y3="2.0765"
                           yFract="0.24603081"
                           z3="6.19768"
                           zFract="0.27892349"/>
                     <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="2.10938"
                           xFract="0.24992654"
                           y3="8.41816"
                           yFract="0.99741232"
                           z3="6.34246"
                           zFract="0.28543924"/>
                     <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="8.4047"
                           xFract="0.99581754"
                           y3="8.38779"
                           yFract="0.99381398"
                           z3="4.2144"
                           zFract="0.18966697"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07622"
                           xFract="0.00903081"
                           y3="-0.02805"
                           yFract="-0.00332346"
                           z3="8.49667"
                           zFract="0.38238839"/>
                     <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="2.16509"
                           xFract="0.25652725"
                           y3="2.25811"
                           yFract="0.26754858"
                           z3="4.20953"
                           zFract="0.18944779"/>
                     <atom elementType="O"
                           id="a51"
                           x3="2.02855"
                           xFract="0.24034953"
                           y3="2.1851"
                           yFract="0.2588981"
                           z3="8.5069"
                           zFract="0.38284878"/>
                     <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="4.24332"
                           xFract="0.50276303"
                           y3="2.11995"
                           yFract="0.25117891"
                           z3="6.38348"
                           zFract="0.28728533"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.23731"
                           xFract="0.50205095"
                           y3="4.37759"
                           yFract="0.5186718"
                           z3="9.80314"
                           zFract="0.44118542"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13208"
                           xFract="0.25261611"
                           y3="4.23004"
                           yFract="0.50118957"
                           z3="4.15035"
                           zFract="0.18678443"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.04367"
                           xFract="0.242141"
                           y3="4.18647"
                           yFract="0.49602725"
                           z3="8.69081"
                           zFract="0.39112556"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.24238"
                           xFract="0.50265166"
                           y3="4.22784"
                           yFract="0.50092891"
                           z3="6.20153"
                           zFract="0.27909676"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3263"
                           xFract="0.74956161"
                           y3="8.41992"
                           yFract="0.99762085"
                           z3="4.22166"
                           zFract="0.1899937"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23232"
                           xFract="0.50145972"
                           y3="6.31403"
                           yFract="0.74810782"
                           z3="4.19217"
                           zFract="0.18866652"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00009"
                           xFract="-0.00001066"
                           y3="0.00831"
                           yFract="0.0009846"
                           z3="6.3800"
                           zFract="0.28712871"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11235"
                           xFract="0.25027844"
                           y3="8.4385"
                           yFract="0.99982227"
                           z3="8.44316"
                           zFract="0.3799802"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.19338"
                           xFract="0.49684597"
                           y3="2.08338"
                           yFract="0.24684597"
                           z3="8.43899"
                           zFract="0.37979253"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.37029"
                           xFract="0.7547737"
                           y3="2.11863"
                           yFract="0.25102251"
                           z3="6.35947"
                           zFract="0.28620477"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3710"
                           xFract="0.75485782"
                           y3="4.20327"
                           yFract="0.49801777"
                           z3="4.20889"
                           zFract="0.18941899"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21623"
                           xFract="0.49955332"
                           y3="8.39222"
                           yFract="0.99433886"
                           z3="6.33439"
                           zFract="0.28507606"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03411"
                           xFract="0.00404147"
                           y3="6.32755"
                           yFract="0.74970972"
                           z3="8.46079"
                           zFract="0.38077363"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00232"
                           xFract="0.00027488"
                           y3="6.34302"
                           yFract="0.75154265"
                           z3="4.25481"
                           zFract="0.1914856"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21896"
                           xFract="0.49987678"
                           y3="6.45603"
                           yFract="0.76493246"
                           z3="8.57681"
                           zFract="0.38599505"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07328"
                           xFract="0.24564929"
                           y3="8.42728"
                           yFract="0.99849289"
                           z3="4.23812"
                           zFract="0.19073447"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.02415"
                           xFract="-0.00286137"
                           y3="2.0814"
                           yFract="0.24661137"
                           z3="8.64528"
                           zFract="0.38907651"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00845"
                           xFract="0.00100118"
                           y3="2.1104"
                           yFract="0.25004739"
                           z3="4.17876"
                           zFract="0.18806301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.49604"
                           xFract="0.76967299"
                           y3="4.18381"
                           yFract="0.49571209"
                           z3="8.61216"
                           zFract="0.38758596"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21427"
                           xFract="0.49932109"
                           y3="2.07194"
                           yFract="0.24549052"
                           z3="4.21972"
                           zFract="0.18990639"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31523"
                           xFract="0.74825"
                           y3="6.26358"
                           yFract="0.74213033"
                           z3="6.43061"
                           zFract="0.28940639"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.05505"
                           xFract="0.24348934"
                           y3="2.14136"
                           yFract="0.25371564"
                           z3="6.39707"
                           zFract="0.28789694"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14185"
                           xFract="0.2537737"
                           y3="6.26559"
                           yFract="0.74236848"
                           z3="6.4254"
                           zFract="0.28917192"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02122"
                           xFract="0.00251422"
                           y3="4.18338"
                           yFract="0.49566114"
                           z3="6.36138"
                           zFract="0.28629073"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.35082"
                           xFract="0.75246682"
                           y3="-0.01118"
                           yFract="-0.00132464"
                           z3="8.49019"
                           zFract="0.38209676"/>
                     <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="8.42147"
                           xFract="0.9978045"
                           y3="2.07481"
                           yFract="0.24583057"
                           z3="6.19392"
                           zFract="0.27875428"/>
                     <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="2.10979"
                           xFract="0.24997512"
                           y3="8.41825"
                           yFract="0.99742299"
                           z3="6.33514"
                           zFract="0.28510981"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.40525"
                           xFract="0.9958827"
                           y3="8.39097"
                           yFract="0.99419076"
                           z3="4.21166"
                           zFract="0.18954365"/>
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                           id="a48"
                           x3="0.08016"
                           xFract="0.00949763"
                           y3="-0.03106"
                           yFract="-0.00368009"
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                           zFract="0.38219667"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.26795024"
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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.27">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50182938"
                           y3="4.37849"
                           yFract="0.51877844"
                           z3="9.83218"
                           zFract="0.44249235"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.13411"
                           xFract="0.25285664"
                           y3="4.22665"
                           yFract="0.50078791"
                           z3="4.14844"
                           zFract="0.18669847"/>
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                           x3="2.03954"
                           xFract="0.24165166"
                           y3="4.1860"
                           yFract="0.49597156"
                           z3="8.70866"
                           zFract="0.39192889"/>
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                           x3="4.23873"
                           xFract="0.50221919"
                           y3="4.22771"
                           yFract="0.50091351"
                           z3="6.20739"
                           zFract="0.27936049"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
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                           xFract="0.74970024"
                           y3="8.41976"
                           yFract="0.9976019"
                           z3="4.22128"
                           zFract="0.1899766"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23189"
                           xFract="0.50140877"
                           y3="6.30412"
                           yFract="0.74693365"
                           z3="4.19354"
                           zFract="0.18872817"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0042"
                           xFract="-0.00049763"
                           y3="0.00856"
                           yFract="0.00101422"
                           z3="6.37894"
                           zFract="0.28708101"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10924"
                           xFract="0.24990995"
                           y3="0.00253"
                           yFract="0.00029976"
                           z3="8.44365"
                           zFract="0.38000225"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.19315"
                           xFract="0.49681872"
                           y3="2.08023"
                           yFract="0.24647275"
                           z3="8.45049"
                           zFract="0.38031008"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36881"
                           xFract="0.75459834"
                           y3="2.11543"
                           yFract="0.25064336"
                           z3="6.36018"
                           zFract="0.28623672"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3713"
                           xFract="0.75489336"
                           y3="4.2054"
                           yFract="0.49827014"
                           z3="4.21027"
                           zFract="0.1894811"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21466"
                           xFract="0.4993673"
                           y3="8.39569"
                           yFract="0.99475"
                           z3="6.33683"
                           zFract="0.28518587"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03631"
                           xFract="0.00430213"
                           y3="6.32244"
                           yFract="0.74910427"
                           z3="8.45673"
                           zFract="0.38059091"/>
                     <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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                           id="a22"
                           x3="0.00326"
                           xFract="0.00038626"
                           y3="6.34394"
                           yFract="0.75165166"
                           z3="4.25334"
                           zFract="0.19141944"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4996872"
                           y3="6.44838"
                           yFract="0.76402607"
                           z3="8.57886"
                           zFract="0.38608731"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.07384"
                           xFract="0.24571564"
                           y3="8.42462"
                           yFract="0.99817773"
                           z3="4.23469"
                           zFract="0.19058011"/>
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                           id="a28"
                           x3="-0.02337"
                           xFract="-0.00276896"
                           y3="2.08354"
                           yFract="0.24686493"
                           z3="8.64044"
                           zFract="0.38885869"/>
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                           id="a29"
                           x3="0.00664"
                           xFract="0.00078673"
                           y3="2.10813"
                           yFract="0.24977844"
                           z3="4.17295"
                           zFract="0.18780153"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.48614"
                           xFract="0.7685"
                           y3="4.18406"
                           yFract="0.49574171"
                           z3="8.61093"
                           zFract="0.3875306"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49922156"
                           y3="2.07363"
                           yFract="0.24569076"
                           z3="4.22507"
                           zFract="0.19014716"/>
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                           xFract="0.74833768"
                           y3="6.26427"
                           yFract="0.74221209"
                           z3="6.42643"
                           zFract="0.28921827"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24350237"
                           y3="2.14585"
                           yFract="0.25424763"
                           z3="6.39565"
                           zFract="0.28783303"/>
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                           xFract="0.25380332"
                           y3="6.25951"
                           yFract="0.7416481"
                           z3="6.42657"
                           zFract="0.28922457"/>
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                           xFract="0.00315403"
                           y3="4.18108"
                           yFract="0.49538863"
                           z3="6.36341"
                           zFract="0.28638209"/>
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                           xFract="0.75166232"
                           y3="-0.0140"
                           yFract="-0.00165877"
                           z3="8.48655"
                           zFract="0.38193294"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99796682"
                           y3="2.07152"
                           yFract="0.24544076"
                           z3="6.18859"
                           zFract="0.2785144"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.25012796"
                           y3="8.41937"
                           yFract="0.99755569"
                           z3="6.32932"
                           zFract="0.28484788"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a58" 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="4.23428"
                           xFract="0.50169194"
                           y3="4.37948"
                           yFract="0.51889573"
                           z3="9.86135"
                           zFract="0.44380513"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13476"
                           xFract="0.25293365"
                           y3="4.22552"
                           yFract="0.50065403"
                           z3="4.14622"
                           zFract="0.18659856"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.03977"
                           xFract="0.24167891"
                           y3="4.18548"
                           yFract="0.49590995"
                           z3="8.71995"
                           zFract="0.39243699"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23679"
                           xFract="0.50198934"
                           y3="4.22808"
                           yFract="0.50095735"
                           z3="6.21222"
                           zFract="0.27957786"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3280"
                           xFract="0.74976303"
                           y3="8.42049"
                           yFract="0.99768839"
                           z3="4.2217"
                           zFract="0.1899955"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23167"
                           xFract="0.5013827"
                           y3="6.29979"
                           yFract="0.74642062"
                           z3="4.19369"
                           zFract="0.18873492"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00687"
                           xFract="-0.00081398"
                           y3="0.00883"
                           yFract="0.00104621"
                           z3="6.37693"
                           zFract="0.28699055"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10709"
                           xFract="0.24965521"
                           y3="0.00571"
                           yFract="0.00067654"
                           z3="8.44421"
                           zFract="0.38002745"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.19334"
                           xFract="0.49684123"
                           y3="2.07859"
                           yFract="0.24627844"
                           z3="8.45969"
                           zFract="0.38072412"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36726"
                           xFract="0.75441469"
                           y3="2.11348"
                           yFract="0.25041232"
                           z3="6.36207"
                           zFract="0.28632178"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37138"
                           xFract="0.75490284"
                           y3="4.20629"
                           yFract="0.49837559"
                           z3="4.21066"
                           zFract="0.18949865"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21315"
                           xFract="0.49918839"
                           y3="8.39816"
                           yFract="0.99504265"
                           z3="6.33828"
                           zFract="0.28525113"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03794"
                           xFract="0.00449526"
                           y3="6.31913"
                           yFract="0.74871209"
                           z3="8.45421"
                           zFract="0.3804775"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00425"
                           xFract="0.00050355"
                           y3="6.34427"
                           yFract="0.75169076"
                           z3="4.25231"
                           zFract="0.19137309"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21602"
                           xFract="0.49952844"
                           y3="6.44129"
                           yFract="0.76318602"
                           z3="8.58119"
                           zFract="0.38619217"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0746"
                           xFract="0.24580569"
                           y3="8.42299"
                           yFract="0.9979846"
                           z3="4.23214"
                           zFract="0.19046535"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.02223"
                           xFract="-0.00263389"
                           y3="2.0853"
                           yFract="0.24707346"
                           z3="8.63693"
                           zFract="0.38870072"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00512"
                           xFract="0.00060664"
                           y3="2.1057"
                           yFract="0.24949052"
                           z3="4.16945"
                           zFract="0.18764401"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.47861"
                           xFract="0.76760782"
                           y3="4.18405"
                           yFract="0.49574052"
                           z3="8.60957"
                           zFract="0.3874694"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21267"
                           xFract="0.49913152"
                           y3="2.07449"
                           yFract="0.24579265"
                           z3="4.22878"
                           zFract="0.19031413"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31635"
                           xFract="0.7483827"
                           y3="6.26534"
                           yFract="0.74233886"
                           z3="6.42278"
                           zFract="0.28905401"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.05599"
                           xFract="0.24360071"
                           y3="2.14888"
                           yFract="0.25460664"
                           z3="6.3961"
                           zFract="0.28785329"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14252"
                           xFract="0.25385308"
                           y3="6.25599"
                           yFract="0.74123104"
                           z3="6.42779"
                           zFract="0.28927948"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03051"
                           xFract="0.00361493"
                           y3="4.17886"
                           yFract="0.49512559"
                           z3="6.36566"
                           zFract="0.28648335"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33996"
                           xFract="0.75118009"
                           y3="-0.01529"
                           yFract="-0.00181161"
                           z3="8.48402"
                           zFract="0.38181908"/>
                     <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="8.42395"
                           xFract="0.99809834"
                           y3="2.0692"
                           yFract="0.24516588"
                           z3="6.18449"
                           zFract="0.27832988"/>
                     <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="2.11171"
                           xFract="0.25020261"
                           y3="8.42046"
                           yFract="0.99768483"
                           z3="6.32657"
                           zFract="0.28472412"/>
                     <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="8.40639"
                           xFract="0.99601777"
                           y3="8.39667"
                           yFract="0.99486611"
                           z3="4.2080"
                           zFract="0.18937894"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08555"
                           xFract="0.01013626"
                           y3="-0.0310"
                           yFract="-0.00367299"
                           z3="8.48152"
                           zFract="0.38170657"/>
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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="0.25876777"
                           y3="2.26866"
                           yFract="0.26879858"
                           z3="4.20007"
                           zFract="0.18902205"/>
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                           xFract="0.24253791"
                           y3="2.20761"
                           yFract="0.26156517"
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                           zFract="0.38302565"/>
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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="0.50243128"
                           y3="2.12818"
                           yFract="0.25215403"
                           z3="6.40925"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.00514"
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                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           yFract="0.24581754"
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                           xFract="0.75083768"
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                           yFract="0.24872038"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25977725"
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                           yFract="0.49994431"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.30">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50166825"
                           y3="4.37974"
                           yFract="0.51892654"
                           z3="9.86866"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           y3="4.22553"
                           yFract="0.50065521"
                           z3="4.14562"
                           zFract="0.18657156"/>
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                           x3="2.04039"
                           xFract="0.24175237"
                           y3="4.18535"
                           yFract="0.49589455"
                           z3="8.72192"
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                     <atom elementType="Ni"
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                           x3="4.23653"
                           xFract="0.50195853"
                           y3="4.22823"
                           yFract="0.50097512"
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                           zFract="0.27962601"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.74976896"
                           y3="8.42078"
                           yFract="0.99772275"
                           z3="4.22191"
                           zFract="0.19000495"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50137915"
                           y3="6.29942"
                           yFract="0.74637678"
                           z3="4.19357"
                           zFract="0.18872952"/>
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                           xFract="-0.00086967"
                           y3="0.00891"
                           yFract="0.00105569"
                           z3="6.37631"
                           zFract="0.28696265"/>
                     <atom elementType="Ni"
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                           x3="2.10668"
                           xFract="0.24960664"
                           y3="0.0064"
                           yFract="0.00075829"
                           z3="8.44436"
                           zFract="0.3800342"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.19344"
                           xFract="0.49685308"
                           y3="2.07838"
                           yFract="0.24625355"
                           z3="8.46169"
                           zFract="0.38081413"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36686"
                           xFract="0.7543673"
                           y3="2.11315"
                           yFract="0.25037322"
                           z3="6.3627"
                           zFract="0.28635014"/>
                     <atom elementType="Mg"
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                           x3="6.37138"
                           xFract="0.75490284"
                           y3="4.20635"
                           yFract="0.4983827"
                           z3="4.21063"
                           zFract="0.1894973"/>
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                           xFract="0.49914455"
                           y3="8.39866"
                           yFract="0.9951019"
                           z3="6.33852"
                           zFract="0.28526193"/>
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                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.03827"
                           xFract="0.00453436"
                           y3="6.31853"
                           yFract="0.748641"
                           z3="8.45378"
                           zFract="0.38045815"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0045"
                           xFract="0.00053318"
                           y3="6.34428"
                           yFract="0.75169194"
                           z3="4.2521"
                           zFract="0.19136364"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           id="a24"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.49949289"
                           y3="6.43958"
                           yFract="0.76298341"
                           z3="8.5818"
                           zFract="0.38621962"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.07481"
                           xFract="0.24583057"
                           y3="8.42272"
                           yFract="0.99795261"
                           z3="4.23162"
                           zFract="0.19044194"/>
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                           xFract="-0.00259479"
                           y3="2.08568"
                           yFract="0.24711848"
                           z3="8.63623"
                           zFract="0.38866922"/>
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                           x3="0.00477"
                           xFract="0.00056517"
                           y3="2.10506"
                           yFract="0.24941469"
                           z3="4.16887"
                           zFract="0.18761791"/>
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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="0.76742062"
                           y3="4.18402"
                           yFract="0.49573697"
                           z3="8.60921"
                           zFract="0.3874532"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49911019"
                           y3="2.07461"
                           yFract="0.24580687"
                           z3="4.2295"
                           zFract="0.19034653"/>
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                           xFract="0.74838863"
                           y3="6.26565"
                           yFract="0.74237559"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24363626"
                           y3="2.14945"
                           yFract="0.25467417"
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                           x3="2.14265"
                           xFract="0.25386848"
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                     <bond atomRefs2="a22 a67" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
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                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
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                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
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                     <bond atomRefs2="a26 a56" order="S"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
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                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
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                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a58" 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="4.22461"
                           xFract="0.50054621"
                           y3="4.37082"
                           yFract="0.51786967"
                           z3="9.91879"
                           zFract="0.44639019"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13279"
                           xFract="0.25270024"
                           y3="4.2285"
                           yFract="0.50100711"
                           z3="4.13918"
                           zFract="0.18628173"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.05247"
                           xFract="0.24318365"
                           y3="4.18395"
                           yFract="0.49572867"
                           z3="8.73429"
                           zFract="0.39308236"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23682"
                           xFract="0.50199289"
                           y3="4.23042"
                           yFract="0.5012346"
                           z3="6.22155"
                           zFract="0.27999775"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32713"
                           xFract="0.74965995"
                           y3="8.4252"
                           yFract="0.99824645"
                           z3="4.22474"
                           zFract="0.19013231"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23156"
                           xFract="0.50136967"
                           y3="6.30447"
                           yFract="0.74697512"
                           z3="4.19125"
                           zFract="0.18862511"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00944"
                           xFract="-0.00111848"
                           y3="0.0093"
                           yFract="0.0011019"
                           z3="6.36866"
                           zFract="0.28661836"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10403"
                           xFract="0.24929265"
                           y3="0.01251"
                           yFract="0.00148223"
                           z3="8.44579"
                           zFract="0.38009856"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.19539"
                           xFract="0.49708412"
                           y3="2.07744"
                           yFract="0.24614218"
                           z3="8.47989"
                           zFract="0.38163321"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36276"
                           xFract="0.75388152"
                           y3="2.11234"
                           yFract="0.25027725"
                           z3="6.37086"
                           zFract="0.28671737"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37096"
                           xFract="0.75485308"
                           y3="4.20479"
                           yFract="0.49819787"
                           z3="4.20981"
                           zFract="0.1894604"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20857"
                           xFract="0.49864573"
                           y3="8.40205"
                           yFract="0.99550355"
                           z3="6.34019"
                           zFract="0.28533708"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.04048"
                           xFract="0.00479621"
                           y3="6.31509"
                           yFract="0.74823341"
                           z3="8.45129"
                           zFract="0.38034608"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00732"
                           xFract="0.0008673"
                           y3="6.34292"
                           yFract="0.75153081"
                           z3="4.2508"
                           zFract="0.19130513"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21326"
                           xFract="0.49920142"
                           y3="6.4223"
                           yFract="0.76093602"
                           z3="8.5890"
                           zFract="0.38654365"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07753"
                           xFract="0.24615284"
                           y3="8.42156"
                           yFract="0.99781517"
                           z3="4.22784"
                           zFract="0.19027183"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01795"
                           xFract="-0.00212678"
                           y3="2.08917"
                           yFract="0.24753199"
                           z3="8.63068"
                           zFract="0.38841944"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00163"
                           xFract="0.00019313"
                           y3="2.09847"
                           yFract="0.24863389"
                           z3="4.16602"
                           zFract="0.18748965"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.46315"
                           xFract="0.76577607"
                           y3="4.1833"
                           yFract="0.49565166"
                           z3="8.60491"
                           zFract="0.38725968"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21085"
                           xFract="0.49891588"
                           y3="2.07499"
                           yFract="0.2458519"
                           z3="4.23468"
                           zFract="0.19057966"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3167"
                           xFract="0.74842417"
                           y3="6.26932"
                           yFract="0.74281043"
                           z3="6.41387"
                           zFract="0.28865302"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06082"
                           xFract="0.24417299"
                           y3="2.15318"
                           yFract="0.25511611"
                           z3="6.40268"
                           zFract="0.28814941"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14427"
                           xFract="0.25406043"
                           y3="6.25391"
                           yFract="0.7409846"
                           z3="6.43157"
                           zFract="0.28944959"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03703"
                           xFract="0.00438744"
                           y3="4.17258"
                           yFract="0.49438152"
                           z3="6.3723"
                           zFract="0.28678218"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33594"
                           xFract="0.75070379"
                           y3="-0.01509"
                           yFract="-0.00178791"
                           z3="8.48027"
                           zFract="0.38165032"/>
                     <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="8.42629"
                           xFract="0.99837559"
                           y3="2.0654"
                           yFract="0.24471564"
                           z3="6.17597"
                           zFract="0.27794644"/>
                     <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="2.11145"
                           xFract="0.2501718"
                           y3="8.42345"
                           yFract="0.9980391"
                           z3="6.32736"
                           zFract="0.28475968"/>
                     <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="8.40742"
                           xFract="0.99613981"
                           y3="8.40353"
                           yFract="0.99567891"
                           z3="4.20568"
                           zFract="0.18927453"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08749"
                           xFract="0.01036611"
                           y3="-0.02539"
                           yFract="-0.00300829"
                           z3="8.47077"
                           zFract="0.38122277"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26013507"
                           y3="2.27298"
                           yFract="0.26931043"
                           z3="4.19593"
                           zFract="0.18883573"/>
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                           xFract="0.24342654"
                           y3="2.21767"
                           yFract="0.26275711"
                           z3="8.51073"
                           zFract="0.38302115"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.23893"
                           xFract="0.50224289"
                           y3="2.12923"
                           yFract="0.25227844"
                           z3="6.42279"
                           zFract="0.28905446"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74788507"
                           y3="0.00604"
                           yFract="0.00071564"
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                           zFract="0.2849685"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49896327"
                           y3="8.33564"
                           yFract="0.98763507"
                           z3="4.23645"
                           zFract="0.19065932"/>
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                           xFract="0.48961019"
                           y3="0.05656"
                           yFract="0.00670142"
                           z3="8.45828"
                           zFract="0.38066067"/>
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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="6.23218"
                           xFract="0.73840995"
                           y3="2.07828"
                           yFract="0.24624171"
                           z3="4.25671"
                           zFract="0.19157111"/>
                     <atom elementType="O"
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                           x3="6.33716"
                           xFract="0.75084834"
                           y3="2.0869"
                           yFract="0.24726303"
                           z3="8.51649"
                           zFract="0.38328038"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01157"
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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="0.7500"
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                           yFract="0.0000"
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                           y3="8.40304"
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                           yFract="0.99777488"
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                           yFract="0.24840403"
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                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
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                     <bond atomRefs2="a39 a71" order="S"/>
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                     <bond atomRefs2="a40 a65" order="S"/>
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                     <bond atomRefs2="a41 a58" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="4.21681"
                           xFract="0.49962204"
                           y3="4.36171"
                           yFract="0.51679028"
                           z3="9.93746"
                           zFract="0.44723042"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13255"
                           xFract="0.2526718"
                           y3="4.22854"
                           yFract="0.50101185"
                           z3="4.13878"
                           zFract="0.18626373"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.05481"
                           xFract="0.2434609"
                           y3="4.1843"
                           yFract="0.49577014"
                           z3="8.73717"
                           zFract="0.39321197"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23799"
                           xFract="0.50213152"
                           y3="4.2304"
                           yFract="0.50123223"
                           z3="6.2208"
                           zFract="0.279964"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32592"
                           xFract="0.74951659"
                           y3="8.42771"
                           yFract="0.99854384"
                           z3="4.22526"
                           zFract="0.19015572"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23131"
                           xFract="0.50134005"
                           y3="6.3072"
                           yFract="0.74729858"
                           z3="4.19125"
                           zFract="0.18862511"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00771"
                           xFract="-0.00091351"
                           y3="0.00883"
                           yFract="0.00104621"
                           z3="6.36553"
                           zFract="0.2864775"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1045"
                           xFract="0.24934834"
                           y3="0.01446"
                           yFract="0.00171327"
                           z3="8.44632"
                           zFract="0.38012241"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.19691"
                           xFract="0.49726422"
                           y3="2.07827"
                           yFract="0.24624052"
                           z3="8.48686"
                           zFract="0.38194689"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36147"
                           xFract="0.75372867"
                           y3="2.11401"
                           yFract="0.25047512"
                           z3="6.37424"
                           zFract="0.28686949"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37044"
                           xFract="0.75479147"
                           y3="4.20273"
                           yFract="0.49795379"
                           z3="4.21082"
                           zFract="0.18950585"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20657"
                           xFract="0.49840877"
                           y3="8.40195"
                           yFract="0.99549171"
                           z3="6.34231"
                           zFract="0.28543249"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.04018"
                           xFract="0.00476066"
                           y3="6.31484"
                           yFract="0.74820379"
                           z3="8.45084"
                           zFract="0.38032583"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00855"
                           xFract="0.00101303"
                           y3="6.3410"
                           yFract="0.75130332"
                           z3="4.25094"
                           zFract="0.19131143"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21325"
                           xFract="0.49920024"
                           y3="6.41583"
                           yFract="0.76016943"
                           z3="8.59244"
                           zFract="0.38669847"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07862"
                           xFract="0.24628199"
                           y3="8.42242"
                           yFract="0.99791706"
                           z3="4.22776"
                           zFract="0.19026823"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01624"
                           xFract="-0.00192417"
                           y3="2.09031"
                           yFract="0.24766706"
                           z3="8.62943"
                           zFract="0.38836319"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00083"
                           xFract="0.00009834"
                           y3="2.0966"
                           yFract="0.24841232"
                           z3="4.1660"
                           zFract="0.18748875"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.45782"
                           xFract="0.76514455"
                           y3="4.18301"
                           yFract="0.4956173"
                           z3="8.60231"
                           zFract="0.38714266"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2103"
                           xFract="0.49885071"
                           y3="2.07613"
                           yFract="0.24598697"
                           z3="4.23581"
                           zFract="0.19063051"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31743"
                           xFract="0.74851066"
                           y3="6.27086"
                           yFract="0.74299289"
                           z3="6.41096"
                           zFract="0.28852205"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06351"
                           xFract="0.24449171"
                           y3="2.15378"
                           yFract="0.2551872"
                           z3="6.40527"
                           zFract="0.28826598"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14479"
                           xFract="0.25412204"
                           y3="6.25528"
                           yFract="0.74114692"
                           z3="6.43321"
                           zFract="0.2895234"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03803"
                           xFract="0.00450592"
                           y3="4.17055"
                           yFract="0.494141"
                           z3="6.3742"
                           zFract="0.28686769"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33575"
                           xFract="0.75068128"
                           y3="-0.01596"
                           yFract="-0.001891"
                           z3="8.48013"
                           zFract="0.38164401"/>
                     <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="8.42655"
                           xFract="0.9984064"
                           y3="2.06501"
                           yFract="0.24466943"
                           z3="6.1737"
                           zFract="0.27784428"/>
                     <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="2.11118"
                           xFract="0.25013981"
                           y3="8.42425"
                           yFract="0.99813389"
                           z3="6.32911"
                           zFract="0.28483843"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.40768"
                           xFract="0.99617062"
                           y3="8.40655"
                           yFract="0.99603673"
                           z3="4.20469"
                           zFract="0.18922997"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08806"
                           xFract="0.01043365"
                           y3="-0.02228"
                           yFract="-0.00263981"
                           z3="8.4670"
                           zFract="0.38105311"/>
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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="2.1977"
                           xFract="0.260391"
                           y3="2.27431"
                           yFract="0.26946801"
                           z3="4.19492"
                           zFract="0.18879028"/>
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                           x3="2.05607"
                           xFract="0.24361019"
                           y3="2.21956"
                           yFract="0.26298104"
                           z3="8.51107"
                           zFract="0.38303645"/>
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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="4.23837"
                           xFract="0.50217654"
                           y3="2.12966"
                           yFract="0.25232938"
                           z3="6.42861"
                           zFract="0.28931638"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74777251"
                           y3="0.00604"
                           yFract="0.00071564"
                           z3="6.33064"
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                     <atom elementType="O"
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                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a58" 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="4.20919"
                           xFract="0.49871919"
                           y3="4.35233"
                           yFract="0.51567891"
                           z3="9.95951"
                           zFract="0.44822277"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13344"
                           xFract="0.25277725"
                           y3="4.22674"
                           yFract="0.50079858"
                           z3="4.1427"
                           zFract="0.18644014"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.05191"
                           xFract="0.2431173"
                           y3="4.18611"
                           yFract="0.4959846"
                           z3="8.73444"
                           zFract="0.39308911"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2402"
                           xFract="0.50239336"
                           y3="4.22856"
                           yFract="0.50101422"
                           z3="6.2125"
                           zFract="0.27959046"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32394"
                           xFract="0.74928199"
                           y3="8.42997"
                           yFract="0.99881161"
                           z3="4.22431"
                           zFract="0.19011296"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2307"
                           xFract="0.50126777"
                           y3="6.30934"
                           yFract="0.74755213"
                           z3="4.19286"
                           zFract="0.18869757"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00228"
                           xFract="-0.00027014"
                           y3="0.00763"
                           yFract="0.00090403"
                           z3="6.36431"
                           zFract="0.28642259"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10752"
                           xFract="0.24970616"
                           y3="0.01412"
                           yFract="0.00167299"
                           z3="8.44659"
                           zFract="0.38013456"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.1989"
                           xFract="0.4975"
                           y3="2.08167"
                           yFract="0.24664336"
                           z3="8.48893"
                           zFract="0.38204005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36181"
                           xFract="0.75376896"
                           y3="2.11803"
                           yFract="0.25095142"
                           z3="6.37575"
                           zFract="0.28693744"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36966"
                           xFract="0.75469905"
                           y3="4.19928"
                           yFract="0.49754502"
                           z3="4.21356"
                           zFract="0.18962916"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20555"
                           xFract="0.49828791"
                           y3="8.3989"
                           yFract="0.99513033"
                           z3="6.3461"
                           zFract="0.28560306"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03763"
                           xFract="0.00445853"
                           y3="6.31701"
                           yFract="0.7484609"
                           z3="8.45187"
                           zFract="0.38037219"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00917"
                           xFract="0.00108649"
                           y3="6.33762"
                           yFract="0.75090284"
                           z3="4.25217"
                           zFract="0.19136679"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21514"
                           xFract="0.49942417"
                           y3="6.41435"
                           yFract="0.75999408"
                           z3="8.59487"
                           zFract="0.38680783"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07891"
                           xFract="0.24631635"
                           y3="8.42547"
                           yFract="0.99827844"
                           z3="4.23056"
                           zFract="0.19039424"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01533"
                           xFract="-0.00181635"
                           y3="2.09011"
                           yFract="0.24764336"
                           z3="8.63114"
                           zFract="0.38844014"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00152"
                           xFract="0.00018009"
                           y3="2.09758"
                           yFract="0.24852844"
                           z3="4.16821"
                           zFract="0.18758821"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.45636"
                           xFract="0.76497156"
                           y3="4.18294"
                           yFract="0.495609"
                           z3="8.59973"
                           zFract="0.38702655"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21033"
                           xFract="0.49885427"
                           y3="2.07833"
                           yFract="0.24624763"
                           z3="4.23419"
                           zFract="0.19055761"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31879"
                           xFract="0.7486718"
                           y3="6.27182"
                           yFract="0.74310664"
                           z3="6.41051"
                           zFract="0.2885018"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06613"
                           xFract="0.24480213"
                           y3="2.15229"
                           yFract="0.25501066"
                           z3="6.40646"
                           zFract="0.28831953"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14475"
                           xFract="0.2541173"
                           y3="6.25951"
                           yFract="0.7416481"
                           z3="6.43431"
                           zFract="0.28957291"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03591"
                           xFract="0.00425474"
                           y3="4.17037"
                           yFract="0.49411967"
                           z3="6.37394"
                           zFract="0.28685599"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33819"
                           xFract="0.75097038"
                           y3="-0.01814"
                           yFract="-0.00214929"
                           z3="8.48237"
                           zFract="0.38174482"/>
                     <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="8.42556"
                           xFract="0.9982891"
                           y3="2.0669"
                           yFract="0.24489336"
                           z3="6.17487"
                           zFract="0.27789694"/>
                     <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="2.1109"
                           xFract="0.25010664"
                           y3="8.42399"
                           yFract="0.99810308"
                           z3="6.33253"
                           zFract="0.28499235"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.40756"
                           xFract="0.9961564"
                           y3="8.40867"
                           yFract="0.99628791"
                           z3="4.20411"
                           zFract="0.18920387"/>
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                           id="a48"
                           x3="0.08824"
                           xFract="0.01045498"
                           y3="-0.01927"
                           yFract="-0.00228318"
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                           zFract="0.38100855"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26001777"
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                           yFract="0.26944313"
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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.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="0.49736493"
                           y3="4.33824"
                           yFract="0.51400948"
                           z3="9.99259"
                           zFract="0.44971152"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.13476"
                           xFract="0.25293365"
                           y3="4.22405"
                           yFract="0.50047986"
                           z3="4.14859"
                           zFract="0.18670522"/>
                     <atom elementType="Ni"
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                           x3="2.04755"
                           xFract="0.24260071"
                           y3="4.18882"
                           yFract="0.49630569"
                           z3="8.73033"
                           zFract="0.39290414"/>
                     <atom elementType="Ni"
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                           x3="4.24353"
                           xFract="0.50278791"
                           y3="4.22579"
                           yFract="0.50068602"
                           z3="6.20005"
                           zFract="0.27903015"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.74892891"
                           y3="8.43336"
                           yFract="0.99921327"
                           z3="4.22288"
                           zFract="0.1900486"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22979"
                           xFract="0.50115995"
                           y3="6.31256"
                           yFract="0.74793365"
                           z3="4.19527"
                           zFract="0.18880603"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00586"
                           xFract="0.00069431"
                           y3="0.00581"
                           yFract="0.00068839"
                           z3="6.36248"
                           zFract="0.28634023"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11206"
                           xFract="0.25024408"
                           y3="0.0136"
                           yFract="0.00161137"
                           z3="8.4470"
                           zFract="0.38015302"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20189"
                           xFract="0.49785427"
                           y3="2.08676"
                           yFract="0.24724645"
                           z3="8.49204"
                           zFract="0.38218002"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36231"
                           xFract="0.7538282"
                           y3="2.12406"
                           yFract="0.25166588"
                           z3="6.37803"
                           zFract="0.28704005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3685"
                           xFract="0.75456161"
                           y3="4.19411"
                           yFract="0.49693246"
                           z3="4.21768"
                           zFract="0.18981458"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20403"
                           xFract="0.49810782"
                           y3="8.39433"
                           yFract="0.99458886"
                           z3="6.35179"
                           zFract="0.28585914"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0338"
                           xFract="0.00400474"
                           y3="6.32027"
                           yFract="0.74884716"
                           z3="8.45342"
                           zFract="0.38044194"/>
                     <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="Cu"
                           id="a22"
                           x3="0.0101"
                           xFract="0.00119668"
                           y3="6.33256"
                           yFract="0.75030332"
                           z3="4.2540"
                           zFract="0.19144914"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49976066"
                           y3="6.41214"
                           yFract="0.75973223"
                           z3="8.59852"
                           zFract="0.3869721"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.07935"
                           xFract="0.24636848"
                           y3="8.43005"
                           yFract="0.99882109"
                           z3="4.23476"
                           zFract="0.19058326"/>
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                           id="a28"
                           x3="-0.01396"
                           xFract="-0.00165403"
                           y3="2.08981"
                           yFract="0.24760782"
                           z3="8.63372"
                           zFract="0.38855626"/>
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                           id="a29"
                           x3="0.00255"
                           xFract="0.00030213"
                           y3="2.09906"
                           yFract="0.24870379"
                           z3="4.17152"
                           zFract="0.18773717"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.45417"
                           xFract="0.76471209"
                           y3="4.18283"
                           yFract="0.49559597"
                           z3="8.59585"
                           zFract="0.38685194"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21037"
                           xFract="0.498859"
                           y3="2.08164"
                           yFract="0.24663981"
                           z3="4.23176"
                           zFract="0.19044824"/>
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                           x3="6.32083"
                           xFract="0.74891351"
                           y3="6.27326"
                           yFract="0.74327725"
                           z3="6.40983"
                           zFract="0.2884712"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24526659"
                           y3="2.15005"
                           yFract="0.25474526"
                           z3="6.40825"
                           zFract="0.28840009"/>
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                           xFract="0.254109"
                           y3="6.26586"
                           yFract="0.74240047"
                           z3="6.43595"
                           zFract="0.28964671"/>
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                           xFract="0.00387796"
                           y3="4.17011"
                           yFract="0.49408886"
                           z3="6.37355"
                           zFract="0.28683843"/>
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                           xFract="0.75140403"
                           y3="-0.02141"
                           yFract="-0.00253673"
                           z3="8.48573"
                           zFract="0.38189604"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99811374"
                           y3="2.06973"
                           yFract="0.24522867"
                           z3="6.17663"
                           zFract="0.27797615"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25005687"
                           y3="8.42361"
                           yFract="0.99805806"
                           z3="6.33768"
                           zFract="0.28522412"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99613744"
                           y3="8.41185"
                           yFract="0.99666469"
                           z3="4.20323"
                           zFract="0.18916427"/>
                     <atom elementType="O"
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                           x3="0.0885"
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                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a58" 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="4.20261"
                           xFract="0.49793957"
                           y3="4.34417"
                           yFract="0.51471209"
                           z3="9.97701"
                           zFract="0.44901035"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13361"
                           xFract="0.25279739"
                           y3="4.22657"
                           yFract="0.50077844"
                           z3="4.1448"
                           zFract="0.18653465"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.05203"
                           xFract="0.24313152"
                           y3="4.18661"
                           yFract="0.49604384"
                           z3="8.73274"
                           zFract="0.3930126"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.24093"
                           xFract="0.50247986"
                           y3="4.2274"
                           yFract="0.50087678"
                           z3="6.20739"
                           zFract="0.27936049"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32281"
                           xFract="0.7491481"
                           y3="8.43137"
                           yFract="0.99897749"
                           z3="4.22383"
                           zFract="0.19009136"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23021"
                           xFract="0.50120972"
                           y3="6.31053"
                           yFract="0.74769313"
                           z3="4.19335"
                           zFract="0.18871962"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0008"
                           xFract="0.00009479"
                           y3="0.00731"
                           yFract="0.00086611"
                           z3="6.3634"
                           zFract="0.28638164"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10935"
                           xFract="0.24992299"
                           y3="0.0137"
                           yFract="0.00162322"
                           z3="8.44735"
                           zFract="0.38016877"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2003"
                           xFract="0.49766588"
                           y3="2.08409"
                           yFract="0.24693009"
                           z3="8.4903"
                           zFract="0.38210171"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36218"
                           xFract="0.7538128"
                           y3="2.11956"
                           yFract="0.2511327"
                           z3="6.37706"
                           zFract="0.2869964"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36952"
                           xFract="0.75468246"
                           y3="4.1972"
                           yFract="0.49729858"
                           z3="4.21477"
                           zFract="0.18968362"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20558"
                           xFract="0.49829147"
                           y3="8.39672"
                           yFract="0.99487204"
                           z3="6.34887"
                           zFract="0.28572772"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03586"
                           xFract="0.00424882"
                           y3="6.31843"
                           yFract="0.74862915"
                           z3="8.45276"
                           zFract="0.38041224"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00953"
                           xFract="0.00112915"
                           y3="6.33541"
                           yFract="0.750641"
                           z3="4.2527"
                           zFract="0.19139064"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21644"
                           xFract="0.4995782"
                           y3="6.41323"
                           yFract="0.75986137"
                           z3="8.59682"
                           zFract="0.38689559"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07893"
                           xFract="0.24631872"
                           y3="8.42783"
                           yFract="0.99855806"
                           z3="4.23246"
                           zFract="0.19047975"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01466"
                           xFract="-0.00173697"
                           y3="2.08978"
                           yFract="0.24760427"
                           z3="8.63284"
                           zFract="0.38851665"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00207"
                           xFract="0.00024526"
                           y3="2.09845"
                           yFract="0.24863152"
                           z3="4.1698"
                           zFract="0.18765977"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.4554"
                           xFract="0.76485782"
                           y3="4.1830"
                           yFract="0.49561611"
                           z3="8.59814"
                           zFract="0.386955"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21032"
                           xFract="0.49885308"
                           y3="2.07941"
                           yFract="0.24637559"
                           z3="4.23279"
                           zFract="0.1904946"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31943"
                           xFract="0.74874763"
                           y3="6.27297"
                           yFract="0.74324289"
                           z3="6.4100"
                           zFract="0.28847885"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06771"
                           xFract="0.24498934"
                           y3="2.15142"
                           yFract="0.25490758"
                           z3="6.40751"
                           zFract="0.28836679"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14485"
                           xFract="0.25412915"
                           y3="6.26192"
                           yFract="0.74193365"
                           z3="6.4350"
                           zFract="0.28960396"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03467"
                           xFract="0.00410782"
                           y3="4.17039"
                           yFract="0.49412204"
                           z3="6.3741"
                           zFract="0.28686319"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34027"
                           xFract="0.75121682"
                           y3="-0.01921"
                           yFract="-0.00227607"
                           z3="8.48377"
                           zFract="0.38180783"/>
                     <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="8.42514"
                           xFract="0.99823934"
                           y3="2.06827"
                           yFract="0.24505569"
                           z3="6.17649"
                           zFract="0.27796985"/>
                     <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="2.1109"
                           xFract="0.25010664"
                           y3="8.42387"
                           yFract="0.99808886"
                           z3="6.33524"
                           zFract="0.28511431"/>
                     <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="8.4074"
                           xFract="0.99613744"
                           y3="8.41002"
                           yFract="0.99644787"
                           z3="4.20405"
                           zFract="0.18920117"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0885"
                           xFract="0.01048578"
                           y3="-0.01734"
                           yFract="-0.0020545"
                           z3="8.4656"
                           zFract="0.3809901"/>
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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="0.25979976"
                           y3="2.27323"
                           yFract="0.26934005"
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                           zFract="0.18887849"/>
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                           xFract="0.24329384"
                           y3="2.21448"
                           yFract="0.26237915"
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                           zFract="0.38312826"/>
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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="0.50214573"
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                           yFract="0.25237796"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75134716"
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                           yFract="0.24674408"
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                           xFract="0.0000"
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                           xFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.25963626"
                           y3="4.21757"
                           yFract="0.49971209"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <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="0.49718602"
                           y3="4.3362"
                           yFract="0.51376777"
                           z3="9.99078"
                           zFract="0.44963006"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1326"
                           xFract="0.25267773"
                           y3="4.2292"
                           yFract="0.50109005"
                           z3="4.14418"
                           zFract="0.18650675"/>
                     <atom elementType="Ni"
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                           x3="2.05751"
                           xFract="0.24378081"
                           y3="4.18494"
                           yFract="0.49584597"
                           z3="8.73244"
                           zFract="0.3929991"/>
                     <atom elementType="Ni"
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                           x3="4.23923"
                           xFract="0.50227844"
                           y3="4.22718"
                           yFract="0.50085071"
                           z3="6.20665"
                           zFract="0.27932718"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32291"
                           xFract="0.74915995"
                           y3="8.43158"
                           yFract="0.99900237"
                           z3="4.22408"
                           zFract="0.19010261"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
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                           xFract="0.50116232"
                           y3="6.31033"
                           yFract="0.74766943"
                           z3="4.1920"
                           zFract="0.18865887"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00051"
                           xFract="0.00006043"
                           y3="0.00847"
                           yFract="0.00100355"
                           z3="6.36281"
                           zFract="0.28635509"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10953"
                           xFract="0.24994431"
                           y3="0.01305"
                           yFract="0.00154621"
                           z3="8.44914"
                           zFract="0.38024932"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2010"
                           xFract="0.49774882"
                           y3="2.08538"
                           yFract="0.24708294"
                           z3="8.49078"
                           zFract="0.38212331"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36269"
                           xFract="0.75387322"
                           y3="2.11707"
                           yFract="0.25083768"
                           z3="6.3783"
                           zFract="0.28705221"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37044"
                           xFract="0.75479147"
                           y3="4.19703"
                           yFract="0.49727844"
                           z3="4.21358"
                           zFract="0.18963006"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20745"
                           xFract="0.49851303"
                           y3="8.39553"
                           yFract="0.99473104"
                           z3="6.35051"
                           zFract="0.28580153"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.03502"
                           xFract="0.00414929"
                           y3="6.31885"
                           yFract="0.74867891"
                           z3="8.45362"
                           zFract="0.38045095"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00954"
                           xFract="0.00113033"
                           y3="6.33469"
                           yFract="0.75055569"
                           z3="4.25213"
                           zFract="0.19136499"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49964455"
                           y3="6.41246"
                           yFract="0.75977014"
                           z3="8.59838"
                           zFract="0.3869658"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.07847"
                           xFract="0.24626422"
                           y3="8.42955"
                           yFract="0.99876185"
                           z3="4.23323"
                           zFract="0.1905144"/>
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                           id="a28"
                           x3="-0.01426"
                           xFract="-0.00168957"
                           y3="2.08913"
                           yFract="0.24752725"
                           z3="8.6349"
                           zFract="0.38860936"/>
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                           id="a29"
                           x3="0.00252"
                           xFract="0.00029858"
                           y3="2.09933"
                           yFract="0.24873578"
                           z3="4.17067"
                           zFract="0.18769892"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.45509"
                           xFract="0.76482109"
                           y3="4.1833"
                           yFract="0.49565166"
                           z3="8.59791"
                           zFract="0.38694464"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49884597"
                           y3="2.07877"
                           yFract="0.24629976"
                           z3="4.23142"
                           zFract="0.19043294"/>
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                           xFract="0.74869431"
                           y3="6.27473"
                           yFract="0.74345142"
                           z3="6.40929"
                           zFract="0.28844689"/>
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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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                           xFract="0.24500948"
                           y3="2.15145"
                           yFract="0.25491114"
                           z3="6.40857"
                           zFract="0.28841449"/>
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                           xFract="0.25417299"
                           y3="6.26173"
                           yFract="0.74191114"
                           z3="6.43513"
                           zFract="0.28960981"/>
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                           x3="0.03467"
                           xFract="0.00410782"
                           y3="4.17076"
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                     <bond atomRefs2="a23 a54" order="S"/>
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                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
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                     <bond atomRefs2="a25 a81" order="S"/>
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                     <bond atomRefs2="a26 a76" order="S"/>
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                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
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                     <bond atomRefs2="a31 a61" order="S"/>
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                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
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                     <bond atomRefs2="a34 a44" order="S"/>
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                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
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                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a58" 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="4.19184"
                           xFract="0.49666351"
                           y3="4.33059"
                           yFract="0.51310308"
                           z3="9.9986"
                           zFract="0.449982"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13192"
                           xFract="0.25259716"
                           y3="4.23072"
                           yFract="0.50127014"
                           z3="4.14391"
                           zFract="0.1864946"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.06072"
                           xFract="0.24416114"
                           y3="4.18389"
                           yFract="0.49572156"
                           z3="8.73219"
                           zFract="0.39298785"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23815"
                           xFract="0.50215047"
                           y3="4.22706"
                           yFract="0.50083649"
                           z3="6.20626"
                           zFract="0.27930963"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3230"
                           xFract="0.74917062"
                           y3="8.43166"
                           yFract="0.99901185"
                           z3="4.22425"
                           zFract="0.19011026"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22959"
                           xFract="0.50113626"
                           y3="6.3102"
                           yFract="0.74765403"
                           z3="4.19115"
                           zFract="0.18862061"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00029"
                           xFract="0.00003436"
                           y3="0.0092"
                           yFract="0.00109005"
                           z3="6.36249"
                           zFract="0.28634068"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10964"
                           xFract="0.24995735"
                           y3="0.01259"
                           yFract="0.00149171"
                           z3="8.4503"
                           zFract="0.38030153"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20144"
                           xFract="0.49780095"
                           y3="2.0861"
                           yFract="0.24716825"
                           z3="8.49102"
                           zFract="0.38213411"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36301"
                           xFract="0.75391114"
                           y3="2.11548"
                           yFract="0.25064929"
                           z3="6.37908"
                           zFract="0.28708731"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37102"
                           xFract="0.75486019"
                           y3="4.19697"
                           yFract="0.49727133"
                           z3="4.21281"
                           zFract="0.18959541"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20864"
                           xFract="0.49865403"
                           y3="8.39481"
                           yFract="0.99464573"
                           z3="6.35152"
                           zFract="0.28584698"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03452"
                           xFract="0.00409005"
                           y3="6.31904"
                           yFract="0.74870142"
                           z3="8.45415"
                           zFract="0.3804748"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00952"
                           xFract="0.00112796"
                           y3="6.33429"
                           yFract="0.75050829"
                           z3="4.25179"
                           zFract="0.19134968"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21734"
                           xFract="0.49968483"
                           y3="6.41198"
                           yFract="0.75971327"
                           z3="8.5994"
                           zFract="0.3870117"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07816"
                           xFract="0.24622749"
                           y3="8.43065"
                           yFract="0.99889218"
                           z3="4.23374"
                           zFract="0.19053735"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0140"
                           xFract="-0.00165877"
                           y3="2.08875"
                           yFract="0.24748223"
                           z3="8.63625"
                           zFract="0.38867012"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00281"
                           xFract="0.00033294"
                           y3="2.09988"
                           yFract="0.24880095"
                           z3="4.17126"
                           zFract="0.18772547"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.45491"
                           xFract="0.76479976"
                           y3="4.18353"
                           yFract="0.49567891"
                           z3="8.59779"
                           zFract="0.38693924"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21021"
                           xFract="0.49884005"
                           y3="2.07831"
                           yFract="0.24624526"
                           z3="4.23058"
                           zFract="0.19039514"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31868"
                           xFract="0.74865877"
                           y3="6.27582"
                           yFract="0.74358057"
                           z3="6.40882"
                           zFract="0.28842574"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06796"
                           xFract="0.24501896"
                           y3="2.15147"
                           yFract="0.25491351"
                           z3="6.40925"
                           zFract="0.28844509"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14545"
                           xFract="0.25420024"
                           y3="6.26157"
                           yFract="0.74189218"
                           z3="6.43524"
                           zFract="0.28961476"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03468"
                           xFract="0.004109"
                           y3="4.17103"
                           yFract="0.49419787"
                           z3="6.37568"
                           zFract="0.28693429"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34348"
                           xFract="0.75159716"
                           y3="-0.01814"
                           yFract="-0.00214929"
                           z3="8.4842"
                           zFract="0.38182718"/>
                     <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="8.42593"
                           xFract="0.99833294"
                           y3="2.06956"
                           yFract="0.24520853"
                           z3="6.18112"
                           zFract="0.27817822"/>
                     <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="2.11169"
                           xFract="0.25020024"
                           y3="8.4240"
                           yFract="0.99810427"
                           z3="6.33866"
                           zFract="0.28526823"/>
                     <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="8.40694"
                           xFract="0.99608294"
                           y3="8.41057"
                           yFract="0.99651303"
                           z3="4.20551"
                           zFract="0.18926688"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0893"
                           xFract="0.01058057"
                           y3="-0.01656"
                           yFract="-0.00196209"
                           z3="8.4665"
                           zFract="0.3810306"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25981043"
                           y3="2.26956"
                           yFract="0.26890521"
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                           zFract="0.1890288"/>
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                           xFract="0.24314573"
                           y3="2.2111"
                           yFract="0.26197867"
                           z3="8.51508"
                           zFract="0.38321692"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50217062"
                           y3="2.12983"
                           yFract="0.25234953"
                           z3="6.43356"
                           zFract="0.28953915"/>
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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="0.74736611"
                           y3="0.00436"
                           yFract="0.00051659"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49885545"
                           y3="8.32083"
                           yFract="0.98588033"
                           z3="4.23511"
                           zFract="0.19059901"/>
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                           xFract="0.48862678"
                           y3="0.05388"
                           yFract="0.00638389"
                           z3="8.46384"
                           zFract="0.38091089"/>
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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="6.23054"
                           xFract="0.73821564"
                           y3="2.07782"
                           yFract="0.2461872"
                           z3="4.26743"
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                           x3="6.34275"
                           xFract="0.75151066"
                           y3="2.08335"
                           yFract="0.24684242"
                           z3="8.52076"
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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="0.01745"
                           xFract="0.00206754"
                           y3="6.34894"
                           yFract="0.75224408"
                           z3="6.37063"
                           zFract="0.28670702"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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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="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="8.39429"
                           yFract="0.99458412"
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                           z3="4.17184"
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                           yFract="0.49571209"
                           z3="8.59776"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
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                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
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                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
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                     <bond atomRefs2="a40 a65" order="S"/>
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                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.1804"
                           xFract="0.49530806"
                           y3="4.31573"
                           yFract="0.51134242"
                           z3="10.01008"
                           zFract="0.45049865"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13032"
                           xFract="0.25240758"
                           y3="4.2332"
                           yFract="0.50156398"
                           z3="4.14403"
                           zFract="0.1865"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.06609"
                           xFract="0.24479739"
                           y3="4.18178"
                           yFract="0.49547156"
                           z3="8.73131"
                           zFract="0.39294824"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23594"
                           xFract="0.50188863"
                           y3="4.22698"
                           yFract="0.50082701"
                           z3="6.20587"
                           zFract="0.27929208"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32332"
                           xFract="0.74920853"
                           y3="8.43158"
                           yFract="0.99900237"
                           z3="4.22468"
                           zFract="0.19012961"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22927"
                           xFract="0.50109834"
                           y3="6.30983"
                           yFract="0.74761019"
                           z3="4.18941"
                           zFract="0.1885423"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00039"
                           xFract="-0.00004621"
                           y3="0.01064"
                           yFract="0.00126066"
                           z3="6.3621"
                           zFract="0.28632313"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10989"
                           xFract="0.24998697"
                           y3="0.01136"
                           yFract="0.00134597"
                           z3="8.45289"
                           zFract="0.38041809"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20235"
                           xFract="0.49790877"
                           y3="2.08708"
                           yFract="0.24728436"
                           z3="8.4912"
                           zFract="0.38214221"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36369"
                           xFract="0.75399171"
                           y3="2.11206"
                           yFract="0.25024408"
                           z3="6.38066"
                           zFract="0.28715842"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3722"
                           xFract="0.7550"
                           y3="4.19712"
                           yFract="0.4972891"
                           z3="4.21118"
                           zFract="0.18952205"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21123"
                           xFract="0.4989609"
                           y3="8.3935"
                           yFract="0.99449052"
                           z3="6.35356"
                           zFract="0.28593879"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03369"
                           xFract="0.00399171"
                           y3="6.31903"
                           yFract="0.74870024"
                           z3="8.45524"
                           zFract="0.38052385"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00938"
                           xFract="0.00111137"
                           y3="6.33366"
                           yFract="0.75043365"
                           z3="4.25113"
                           zFract="0.19131998"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21795"
                           xFract="0.49975711"
                           y3="6.41094"
                           yFract="0.75959005"
                           z3="8.60173"
                           zFract="0.38711656"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07748"
                           xFract="0.24614692"
                           y3="8.43298"
                           yFract="0.99916825"
                           z3="4.23485"
                           zFract="0.19058731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01338"
                           xFract="-0.00158531"
                           y3="2.08811"
                           yFract="0.2474064"
                           z3="8.63936"
                           zFract="0.38881008"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00342"
                           xFract="0.00040521"
                           y3="2.10109"
                           yFract="0.24894431"
                           z3="4.17272"
                           zFract="0.18779118"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.45462"
                           xFract="0.7647654"
                           y3="4.18423"
                           yFract="0.49576185"
                           z3="8.59771"
                           zFract="0.38693564"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21003"
                           xFract="0.49881872"
                           y3="2.07705"
                           yFract="0.24609597"
                           z3="4.22894"
                           zFract="0.19032133"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31794"
                           xFract="0.74857109"
                           y3="6.27797"
                           yFract="0.74383531"
                           z3="6.40775"
                           zFract="0.28837759"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06799"
                           xFract="0.24502251"
                           y3="2.15159"
                           yFract="0.25492773"
                           z3="6.41069"
                           zFract="0.2885099"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14588"
                           xFract="0.25425118"
                           y3="6.26103"
                           yFract="0.7418282"
                           z3="6.4356"
                           zFract="0.28963096"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03467"
                           xFract="0.00410782"
                           y3="4.17175"
                           yFract="0.49428318"
                           z3="6.3775"
                           zFract="0.2870162"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34622"
                           xFract="0.7519218"
                           y3="-0.01699"
                           yFract="-0.00201303"
                           z3="8.48462"
                           zFract="0.38184608"/>
                     <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="8.42672"
                           xFract="0.99842654"
                           y3="2.07048"
                           yFract="0.24531754"
                           z3="6.18535"
                           zFract="0.27836859"/>
                     <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="2.11236"
                           xFract="0.25027962"
                           y3="8.42419"
                           yFract="0.99812678"
                           z3="6.34159"
                           zFract="0.28540009"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="8.40658"
                           xFract="0.99604028"
                           y3="8.41095"
                           yFract="0.99655806"
                           z3="4.20696"
                           zFract="0.18933213"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08998"
                           xFract="0.01066114"
                           y3="-0.01609"
                           yFract="-0.0019064"
                           z3="8.46751"
                           zFract="0.38107606"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25987915"
                           y3="2.26666"
                           yFract="0.26856161"
                           z3="4.20333"
                           zFract="0.18916877"/>
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                           x3="2.05144"
                           xFract="0.24306161"
                           y3="2.20828"
                           yFract="0.26164455"
                           z3="8.51721"
                           zFract="0.38331278"/>
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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="4.23863"
                           xFract="0.50220735"
                           y3="2.12952"
                           yFract="0.2523128"
                           z3="6.43238"
                           zFract="0.28948605"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.30872"
                           xFract="0.74747867"
                           y3="0.00395"
                           yFract="0.00046801"
                           z3="6.33502"
                           zFract="0.28510441"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a58" 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="4.17205"
                           xFract="0.49431872"
                           y3="4.30509"
                           yFract="0.51008175"
                           z3="10.02187"
                           zFract="0.45102925"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12957"
                           xFract="0.25231872"
                           y3="4.2316"
                           yFract="0.50137441"
                           z3="4.14661"
                           zFract="0.18661611"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.06376"
                           xFract="0.24452133"
                           y3="4.18172"
                           yFract="0.49546445"
                           z3="8.73004"
                           zFract="0.39289109"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23563"
                           xFract="0.5018519"
                           y3="4.22729"
                           yFract="0.50086374"
                           z3="6.2057"
                           zFract="0.27928443"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32354"
                           xFract="0.7492346"
                           y3="8.43107"
                           yFract="0.99894194"
                           z3="4.22491"
                           zFract="0.19013996"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22938"
                           xFract="0.50111137"
                           y3="6.30984"
                           yFract="0.74761137"
                           z3="4.18928"
                           zFract="0.18853645"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00043"
                           xFract="-0.00005095"
                           y3="0.01054"
                           yFract="0.00124882"
                           z3="6.36273"
                           zFract="0.28635149"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11043"
                           xFract="0.25005095"
                           y3="0.00996"
                           yFract="0.00118009"
                           z3="8.45447"
                           zFract="0.3804892"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20277"
                           xFract="0.49795853"
                           y3="2.08698"
                           yFract="0.24727251"
                           z3="8.4908"
                           zFract="0.38212421"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36395"
                           xFract="0.75402251"
                           y3="2.11151"
                           yFract="0.25017891"
                           z3="6.38115"
                           zFract="0.28718047"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37223"
                           xFract="0.75500355"
                           y3="4.19751"
                           yFract="0.49733531"
                           z3="4.21095"
                           zFract="0.1895117"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21209"
                           xFract="0.4990628"
                           y3="8.39325"
                           yFract="0.9944609"
                           z3="6.35452"
                           zFract="0.285982"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03368"
                           xFract="0.00399052"
                           y3="6.31812"
                           yFract="0.74859242"
                           z3="8.45563"
                           zFract="0.3805414"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0091"
                           xFract="0.0010782"
                           y3="6.33373"
                           yFract="0.75044194"
                           z3="4.25134"
                           zFract="0.19132943"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21812"
                           xFract="0.49977725"
                           y3="6.41014"
                           yFract="0.75949526"
                           z3="8.60351"
                           zFract="0.38719667"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07712"
                           xFract="0.24610427"
                           y3="8.43418"
                           yFract="0.99931043"
                           z3="4.23591"
                           zFract="0.19063501"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01283"
                           xFract="-0.00152014"
                           y3="2.08832"
                           yFract="0.24743128"
                           z3="8.64146"
                           zFract="0.38890459"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0037"
                           xFract="0.00043839"
                           y3="2.10169"
                           yFract="0.2490154"
                           z3="4.17424"
                           zFract="0.18785959"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.45439"
                           xFract="0.76473815"
                           y3="4.18522"
                           yFract="0.49587915"
                           z3="8.59795"
                           zFract="0.38694644"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20989"
                           xFract="0.49880213"
                           y3="2.07601"
                           yFract="0.24597275"
                           z3="4.22861"
                           zFract="0.19030648"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31758"
                           xFract="0.74852844"
                           y3="6.27829"
                           yFract="0.74387322"
                           z3="6.4072"
                           zFract="0.28835284"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06797"
                           xFract="0.24502014"
                           y3="2.15154"
                           yFract="0.2549218"
                           z3="6.41156"
                           zFract="0.28854905"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14582"
                           xFract="0.25424408"
                           y3="6.26101"
                           yFract="0.74182583"
                           z3="6.43628"
                           zFract="0.28966157"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03419"
                           xFract="0.00405095"
                           y3="4.1725"
                           yFract="0.49437204"
                           z3="6.37931"
                           zFract="0.28709766"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34784"
                           xFract="0.75211374"
                           y3="-0.01619"
                           yFract="-0.00191825"
                           z3="8.48543"
                           zFract="0.38188254"/>
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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="8.42711"
                           xFract="0.99847275"
                           y3="2.07067"
                           yFract="0.24534005"
                           z3="6.18767"
                           zFract="0.278473"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
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                           xFract="0.25030806"
                           y3="8.42444"
                           yFract="0.9981564"
                           z3="6.34321"
                           zFract="0.285473"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.40643"
                           xFract="0.99602251"
                           y3="8.41131"
                           yFract="0.99660071"
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                           zFract="0.18938164"/>
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                           id="a48"
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                           xFract="0.01069194"
                           y3="-0.01598"
                           yFract="-0.00189336"
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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>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.49283531"
                           y3="4.28914"
                           yFract="0.50819194"
                           z3="10.03955"
                           zFract="0.45182493"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.12845"
                           xFract="0.25218602"
                           y3="4.22921"
                           yFract="0.50109123"
                           z3="4.15047"
                           zFract="0.18678983"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.06027"
                           xFract="0.24410782"
                           y3="4.18164"
                           yFract="0.49545498"
                           z3="8.72812"
                           zFract="0.39280468"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23515"
                           xFract="0.50179502"
                           y3="4.22776"
                           yFract="0.50091943"
                           z3="6.20544"
                           zFract="0.27927273"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32387"
                           xFract="0.7492737"
                           y3="8.4303"
                           yFract="0.99885071"
                           z3="4.22525"
                           zFract="0.19015527"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22956"
                           xFract="0.5011327"
                           y3="6.30985"
                           yFract="0.74761256"
                           z3="4.18907"
                           zFract="0.188527"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00049"
                           xFract="-0.00005806"
                           y3="0.0104"
                           yFract="0.00123223"
                           z3="6.36368"
                           zFract="0.28639424"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11124"
                           xFract="0.25014692"
                           y3="0.00786"
                           yFract="0.00093128"
                           z3="8.45684"
                           zFract="0.38059586"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2034"
                           xFract="0.49803318"
                           y3="2.08684"
                           yFract="0.24725592"
                           z3="8.4902"
                           zFract="0.38209721"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36434"
                           xFract="0.75406872"
                           y3="2.11069"
                           yFract="0.25008175"
                           z3="6.3819"
                           zFract="0.28721422"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37228"
                           xFract="0.75500948"
                           y3="4.1981"
                           yFract="0.49740521"
                           z3="4.2106"
                           zFract="0.18949595"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21339"
                           xFract="0.49921682"
                           y3="8.39286"
                           yFract="0.99441469"
                           z3="6.35595"
                           zFract="0.28604635"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03368"
                           xFract="0.00399052"
                           y3="6.31675"
                           yFract="0.74843009"
                           z3="8.45621"
                           zFract="0.38056751"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00868"
                           xFract="0.00102844"
                           y3="6.33384"
                           yFract="0.75045498"
                           z3="4.25165"
                           zFract="0.19134338"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21837"
                           xFract="0.49980687"
                           y3="6.40894"
                           yFract="0.75935308"
                           z3="8.60617"
                           zFract="0.38731638"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07657"
                           xFract="0.2460391"
                           y3="8.43598"
                           yFract="0.9995237"
                           z3="4.2375"
                           zFract="0.19070657"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0120"
                           xFract="-0.0014218"
                           y3="2.08864"
                           yFract="0.24746919"
                           z3="8.64461"
                           zFract="0.38904635"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0041"
                           xFract="0.00048578"
                           y3="2.1026"
                           yFract="0.24912322"
                           z3="4.17652"
                           zFract="0.1879622"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.45405"
                           xFract="0.76469787"
                           y3="4.18669"
                           yFract="0.49605332"
                           z3="8.59832"
                           zFract="0.3869631"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20969"
                           xFract="0.49877844"
                           y3="2.07446"
                           yFract="0.2457891"
                           z3="4.22812"
                           zFract="0.19028443"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31705"
                           xFract="0.74846564"
                           y3="6.27878"
                           yFract="0.74393128"
                           z3="6.40638"
                           zFract="0.28831593"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06794"
                           xFract="0.24501659"
                           y3="2.15148"
                           yFract="0.25491469"
                           z3="6.41286"
                           zFract="0.28860756"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14572"
                           xFract="0.25423223"
                           y3="6.26097"
                           yFract="0.74182109"
                           z3="6.4373"
                           zFract="0.28970747"/>
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                           id="a40"
                           x3="0.03349"
                           xFract="0.00396801"
                           y3="4.17363"
                           yFract="0.49450592"
                           z3="6.38204"
                           zFract="0.28722052"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.35028"
                           xFract="0.75240284"
                           y3="-0.01499"
                           yFract="-0.00177607"
                           z3="8.48665"
                           zFract="0.38193744"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.42769"
                           xFract="0.99854147"
                           y3="2.07095"
                           yFract="0.24537322"
                           z3="6.19117"
                           zFract="0.27863051"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11295"
                           xFract="0.25034953"
                           y3="8.42482"
                           yFract="0.99820142"
                           z3="6.34565"
                           zFract="0.28558281"/>
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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="8.40622"
                           xFract="0.99599763"
                           y3="8.41184"
                           yFract="0.99666351"
                           z3="4.20971"
                           zFract="0.1894559"/>
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                           id="a48"
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                           xFract="0.01073815"
                           y3="-0.01581"
                           yFract="-0.00187322"
                           z3="8.47011"
                           zFract="0.38119307"/>
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                           x3="2.1100"
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                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" 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="4.14748"
                           xFract="0.49140758"
                           y3="4.27379"
                           yFract="0.50637322"
                           z3="10.05657"
                           zFract="0.45259091"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12736"
                           xFract="0.25205687"
                           y3="4.22691"
                           yFract="0.50081872"
                           z3="4.15419"
                           zFract="0.18695725"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.05691"
                           xFract="0.24370972"
                           y3="4.18156"
                           yFract="0.4954455"
                           z3="8.72627"
                           zFract="0.39272142"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23469"
                           xFract="0.50174052"
                           y3="4.22822"
                           yFract="0.50097393"
                           z3="6.20519"
                           zFract="0.27926148"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32418"
                           xFract="0.74931043"
                           y3="8.42957"
                           yFract="0.99876422"
                           z3="4.22558"
                           zFract="0.19017012"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22973"
                           xFract="0.50115284"
                           y3="6.30985"
                           yFract="0.74761256"
                           z3="4.18887"
                           zFract="0.188518"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00054"
                           xFract="-0.00006398"
                           y3="0.01027"
                           yFract="0.00121682"
                           z3="6.36459"
                           zFract="0.28643519"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11203"
                           xFract="0.25024052"
                           y3="0.00583"
                           yFract="0.00069076"
                           z3="8.45912"
                           zFract="0.38069847"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2040"
                           xFract="0.49810427"
                           y3="2.08671"
                           yFract="0.24724052"
                           z3="8.48963"
                           zFract="0.38207156"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36472"
                           xFract="0.75411374"
                           y3="2.1099"
                           yFract="0.24998815"
                           z3="6.38261"
                           zFract="0.28724617"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37232"
                           xFract="0.75501422"
                           y3="4.19866"
                           yFract="0.49747156"
                           z3="4.21026"
                           zFract="0.18948065"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21464"
                           xFract="0.49936493"
                           y3="8.39249"
                           yFract="0.99437085"
                           z3="6.35733"
                           zFract="0.28610846"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03367"
                           xFract="0.00398934"
                           y3="6.31543"
                           yFract="0.7482737"
                           z3="8.45677"
                           zFract="0.38059271"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00828"
                           xFract="0.00098104"
                           y3="6.33394"
                           yFract="0.75046682"
                           z3="4.25194"
                           zFract="0.19135644"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21862"
                           xFract="0.49983649"
                           y3="6.40778"
                           yFract="0.75921564"
                           z3="8.60873"
                           zFract="0.38743159"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07605"
                           xFract="0.24597749"
                           y3="8.43771"
                           yFract="0.99972867"
                           z3="4.23902"
                           zFract="0.19077498"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01119"
                           xFract="-0.00132583"
                           y3="2.08895"
                           yFract="0.24750592"
                           z3="8.64764"
                           zFract="0.38918272"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00449"
                           xFract="0.00053199"
                           y3="2.10348"
                           yFract="0.24922749"
                           z3="4.17872"
                           zFract="0.18806121"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.45373"
                           xFract="0.76465995"
                           y3="4.18811"
                           yFract="0.49622156"
                           z3="8.59867"
                           zFract="0.38697885"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20949"
                           xFract="0.49875474"
                           y3="2.07296"
                           yFract="0.24561137"
                           z3="4.22764"
                           zFract="0.19026283"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31653"
                           xFract="0.74840403"
                           y3="6.27925"
                           yFract="0.74398697"
                           z3="6.40559"
                           zFract="0.28828038"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06791"
                           xFract="0.24501303"
                           y3="2.15141"
                           yFract="0.2549064"
                           z3="6.41411"
                           zFract="0.28866382"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14563"
                           xFract="0.25422156"
                           y3="6.26093"
                           yFract="0.74181635"
                           z3="6.43828"
                           zFract="0.28975158"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03281"
                           xFract="0.00388744"
                           y3="4.17471"
                           yFract="0.49463389"
                           z3="6.38466"
                           zFract="0.28733843"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.35263"
                           xFract="0.75268128"
                           y3="-0.01383"
                           yFract="-0.00163863"
                           z3="8.48782"
                           zFract="0.3819901"/>
                     <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="8.42825"
                           xFract="0.99860782"
                           y3="2.07123"
                           yFract="0.2454064"
                           z3="6.19453"
                           zFract="0.27878173"/>
                     <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="2.1133"
                           xFract="0.250391"
                           y3="8.42517"
                           yFract="0.99824289"
                           z3="6.3480"
                           zFract="0.28568857"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.40601"
                           xFract="0.99597275"
                           y3="8.41235"
                           yFract="0.99672393"
                           z3="4.2113"
                           zFract="0.18952745"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0910"
                           xFract="0.01078199"
                           y3="-0.01564"
                           yFract="-0.00185308"
                           z3="8.47161"
                           zFract="0.38126058"/>
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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="0.26029502"
                           y3="2.26424"
                           yFract="0.26827488"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.25220261"
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.49064218"
                           y3="4.26553"
                           yFract="0.50539455"
                           z3="10.06352"
                           zFract="0.45290369"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.12811"
                           xFract="0.25214573"
                           y3="4.22701"
                           yFract="0.50083057"
                           z3="4.15434"
                           zFract="0.186964"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.05764"
                           xFract="0.24379621"
                           y3="4.18253"
                           yFract="0.49556043"
                           z3="8.72711"
                           zFract="0.39275923"/>
                     <atom elementType="Ni"
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                           x3="4.23594"
                           xFract="0.50188863"
                           y3="4.22854"
                           yFract="0.50101185"
                           z3="6.20399"
                           zFract="0.27920747"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32407"
                           xFract="0.74929739"
                           y3="8.42945"
                           yFract="0.99875"
                           z3="4.2258"
                           zFract="0.19018002"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22903"
                           xFract="0.50106991"
                           y3="6.3104"
                           yFract="0.74767773"
                           z3="4.18974"
                           zFract="0.18855716"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00049"
                           xFract="0.00005806"
                           y3="0.00941"
                           yFract="0.00111493"
                           z3="6.36623"
                           zFract="0.286509"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11294"
                           xFract="0.25034834"
                           y3="0.00488"
                           yFract="0.0005782"
                           z3="8.45934"
                           zFract="0.38070837"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20386"
                           xFract="0.49808768"
                           y3="2.08728"
                           yFract="0.24730806"
                           z3="8.48975"
                           zFract="0.38207696"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3647"
                           xFract="0.75411137"
                           y3="2.11189"
                           yFract="0.25022393"
                           z3="6.38238"
                           zFract="0.28723582"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37128"
                           xFract="0.754891"
                           y3="4.19848"
                           yFract="0.49745024"
                           z3="4.2110"
                           zFract="0.18951395"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21399"
                           xFract="0.49928791"
                           y3="8.39293"
                           yFract="0.99442299"
                           z3="6.35762"
                           zFract="0.28612151"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0338"
                           xFract="0.00400474"
                           y3="6.31542"
                           yFract="0.74827251"
                           z3="8.45668"
                           zFract="0.38058866"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="0.00844"
                           xFract="0.0010"
                           y3="6.33402"
                           yFract="0.7504763"
                           z3="4.25237"
                           zFract="0.19137579"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21891"
                           xFract="0.49987085"
                           y3="6.40643"
                           yFract="0.75905569"
                           z3="8.61046"
                           zFract="0.38750945"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07603"
                           xFract="0.24597512"
                           y3="8.43752"
                           yFract="0.99970616"
                           z3="4.23978"
                           zFract="0.19080918"/>
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                           id="a28"
                           x3="-0.01079"
                           xFract="-0.00127844"
                           y3="2.0891"
                           yFract="0.2475237"
                           z3="8.64866"
                           zFract="0.38922862"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00418"
                           xFract="0.00049526"
                           y3="2.10316"
                           yFract="0.24918957"
                           z3="4.17967"
                           zFract="0.18810396"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.45236"
                           xFract="0.76449763"
                           y3="4.18916"
                           yFract="0.49634597"
                           z3="8.59967"
                           zFract="0.38702385"/>
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                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.20994"
                           xFract="0.49880806"
                           y3="2.07258"
                           yFract="0.24556635"
                           z3="4.2284"
                           zFract="0.19029703"/>
                     <atom elementType="Zn"
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                           x3="6.31669"
                           xFract="0.74842299"
                           y3="6.27853"
                           yFract="0.74390166"
                           z3="6.40612"
                           zFract="0.28830423"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.2450391"
                           y3="2.15087"
                           yFract="0.25484242"
                           z3="6.41539"
                           zFract="0.28872142"/>
                     <atom elementType="Zn"
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                           xFract="0.25422867"
                           y3="6.2621"
                           yFract="0.74195498"
                           z3="6.43878"
                           zFract="0.28977408"/>
                     <atom elementType="Zn"
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                           x3="0.03156"
                           xFract="0.00373934"
                           y3="4.17486"
                           yFract="0.49465166"
                           z3="6.38479"
                           zFract="0.28734428"/>
                     <atom elementType="Zn"
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                           x3="6.3530"
                           xFract="0.75272512"
                           y3="-0.01369"
                           yFract="-0.00162204"
                           z3="8.48917"
                           zFract="0.38205086"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
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                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" 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="4.11549"
                           xFract="0.4876173"
                           y3="4.23286"
                           yFract="0.5015237"
                           z3="10.09102"
                           zFract="0.45414131"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13104"
                           xFract="0.25249289"
                           y3="4.22739"
                           yFract="0.50087559"
                           z3="4.15496"
                           zFract="0.1869919"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.06053"
                           xFract="0.24413863"
                           y3="4.18638"
                           yFract="0.49601659"
                           z3="8.73044"
                           zFract="0.39290909"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2409"
                           xFract="0.5024763"
                           y3="4.22979"
                           yFract="0.50115995"
                           z3="6.19921"
                           zFract="0.27899235"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32361"
                           xFract="0.74924289"
                           y3="8.42899"
                           yFract="0.9986955"
                           z3="4.22667"
                           zFract="0.19021917"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22629"
                           xFract="0.50074526"
                           y3="6.31255"
                           yFract="0.74793246"
                           z3="4.19318"
                           zFract="0.18871197"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00455"
                           xFract="0.0005391"
                           y3="0.00599"
                           yFract="0.00070972"
                           z3="6.3727"
                           zFract="0.28680018"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11657"
                           xFract="0.25077844"
                           y3="0.00111"
                           yFract="0.00013152"
                           z3="8.4602"
                           zFract="0.38074707"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20329"
                           xFract="0.49802014"
                           y3="2.08952"
                           yFract="0.24757346"
                           z3="8.49025"
                           zFract="0.38209946"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36463"
                           xFract="0.75410308"
                           y3="2.11977"
                           yFract="0.25115758"
                           z3="6.38147"
                           zFract="0.28719487"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36716"
                           xFract="0.75440284"
                           y3="4.19778"
                           yFract="0.4973673"
                           z3="4.21394"
                           zFract="0.18964626"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21142"
                           xFract="0.49898341"
                           y3="8.39466"
                           yFract="0.99462796"
                           z3="6.35878"
                           zFract="0.28617372"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03433"
                           xFract="0.00406754"
                           y3="6.31538"
                           yFract="0.74826777"
                           z3="8.45632"
                           zFract="0.38057246"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00905"
                           xFract="0.00107227"
                           y3="6.33433"
                           yFract="0.75051303"
                           z3="4.25407"
                           zFract="0.1914523"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22008"
                           xFract="0.50000948"
                           y3="6.40107"
                           yFract="0.75842062"
                           z3="8.61728"
                           zFract="0.38781638"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07599"
                           xFract="0.24597038"
                           y3="8.43677"
                           yFract="0.9996173"
                           z3="4.2428"
                           zFract="0.19094509"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0092"
                           xFract="-0.00109005"
                           y3="2.08968"
                           yFract="0.24759242"
                           z3="8.6527"
                           zFract="0.38941044"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00294"
                           xFract="0.00034834"
                           y3="2.10189"
                           yFract="0.2490391"
                           z3="4.18341"
                           zFract="0.18827228"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.44695"
                           xFract="0.76385664"
                           y3="4.1933"
                           yFract="0.49683649"
                           z3="8.60365"
                           zFract="0.38720297"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21174"
                           xFract="0.49902133"
                           y3="2.07106"
                           yFract="0.24538626"
                           z3="4.2314"
                           zFract="0.19043204"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31734"
                           xFract="0.7485"
                           y3="6.27571"
                           yFract="0.74356754"
                           z3="6.40821"
                           zFract="0.28839829"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06902"
                           xFract="0.24514455"
                           y3="2.14872"
                           yFract="0.25458768"
                           z3="6.42048"
                           zFract="0.2889505"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14593"
                           xFract="0.25425711"
                           y3="6.26671"
                           yFract="0.74250118"
                           z3="6.44072"
                           zFract="0.28986139"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02662"
                           xFract="0.00315403"
                           y3="4.17543"
                           yFract="0.49471919"
                           z3="6.38531"
                           zFract="0.28736769"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.35449"
                           xFract="0.75290166"
                           y3="-0.01313"
                           yFract="-0.00155569"
                           z3="8.49447"
                           zFract="0.38228938"/>
                     <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="8.4273"
                           xFract="0.99849526"
                           y3="2.07236"
                           yFract="0.24554028"
                           z3="6.19728"
                           zFract="0.27890549"/>
                     <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="2.11312"
                           xFract="0.25036967"
                           y3="8.42492"
                           yFract="0.99821327"
                           z3="6.35298"
                           zFract="0.28591269"/>
                     <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="8.40664"
                           xFract="0.99604739"
                           y3="8.41626"
                           yFract="0.9971872"
                           z3="4.2123"
                           zFract="0.18957246"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09134"
                           xFract="0.01082227"
                           y3="-0.01826"
                           yFract="-0.00216351"
                           z3="8.47646"
                           zFract="0.38147885"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26051422"
                           y3="2.26324"
                           yFract="0.2681564"
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                           xFract="0.24409597"
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                           yFract="0.26131754"
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                           zFract="0.38413366"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50258649"
                           y3="2.12873"
                           yFract="0.25221919"
                           z3="6.43435"
                           zFract="0.28957471"/>
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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="0.74839573"
                           y3="0.00477"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.49840284"
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                           yFract="0.98583531"
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                           xFract="0.49049526"
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                           yFract="0.00615166"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.73783175"
                           y3="2.07407"
                           yFract="0.24574289"
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                           xFract="0.75174763"
                           y3="2.09075"
                           yFract="0.24771919"
                           z3="8.52783"
                           zFract="0.38379073"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00183175"
                           y3="6.34996"
                           yFract="0.75236493"
                           z3="6.36788"
                           zFract="0.28658326"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.19255"
                           xFract="0.25978081"
                           y3="4.21796"
                           yFract="0.49975829"
                           z3="6.08613"
                           zFract="0.27390324"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.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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                           xFract="0.48647867"
                           y3="4.22062"
                           yFract="0.50007346"
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                           y3="4.22721"
                           yFract="0.50085427"
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                           xFract="0.24456991"
                           y3="4.18583"
                           yFract="0.49595142"
                           z3="8.73366"
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                           yFract="0.50112678"
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                           xFract="0.74929621"
                           y3="8.42891"
                           yFract="0.99868602"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50085664"
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                           yFract="0.74792299"
                           z3="4.19351"
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                           y3="0.00728"
                           yFract="0.00086256"
                           z3="6.37477"
                           zFract="0.28689334"/>
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                           xFract="0.25106517"
                           y3="-0.00001"
                           yFract="-0.00000118"
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                           zFract="0.38079973"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="2.09017"
                           yFract="0.24765047"
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                           xFract="0.7541019"
                           y3="2.11967"
                           yFract="0.25114573"
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                           zFract="0.28724122"/>
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                           xFract="0.75436611"
                           y3="4.19772"
                           yFract="0.49736019"
                           z3="4.21302"
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                           xFract="0.49910664"
                           y3="8.39553"
                           yFract="0.99473104"
                           z3="6.35987"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           y3="6.31531"
                           yFract="0.74825948"
                           z3="8.4567"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="6.33455"
                           yFract="0.7505391"
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                           xFract="0.7500"
                           y3="2.1100"
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                           y3="2.1100"
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                           yFract="0.75794431"
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                           z3="0.0000"
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                           y3="8.43574"
                           yFract="0.99949526"
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                           zFract="0.19093204"/>
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                           xFract="-0.00100474"
                           y3="2.09014"
                           yFract="0.24764692"
                           z3="8.65312"
                           zFract="0.38942934"/>
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                           xFract="0.00034479"
                           y3="2.10095"
                           yFract="0.24892773"
                           z3="4.18324"
                           zFract="0.18826463"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.19463"
                           yFract="0.49699408"
                           z3="8.60783"
                           zFract="0.38739109"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49898341"
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                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
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                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
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                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
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                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" 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="4.09891"
                           xFract="0.48565284"
                           y3="4.21168"
                           yFract="0.49901422"
                           z3="10.1127"
                           zFract="0.45511701"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13175"
                           xFract="0.25257701"
                           y3="4.22706"
                           yFract="0.50083649"
                           z3="4.15313"
                           zFract="0.18690954"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.06653"
                           xFract="0.24484953"
                           y3="4.18539"
                           yFract="0.49589929"
                           z3="8.73597"
                           zFract="0.39315797"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23772"
                           xFract="0.50209953"
                           y3="4.22928"
                           yFract="0.50109953"
                           z3="6.19941"
                           zFract="0.27900135"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32442"
                           xFract="0.74933886"
                           y3="8.42886"
                           yFract="0.99868009"
                           z3="4.22906"
                           zFract="0.19032673"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22792"
                           xFract="0.50093839"
                           y3="6.31237"
                           yFract="0.74791114"
                           z3="4.19374"
                           zFract="0.18873717"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00321"
                           xFract="0.00038033"
                           y3="0.00828"
                           yFract="0.00098104"
                           z3="6.3762"
                           zFract="0.2869577"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12071"
                           xFract="0.25126896"
                           y3="-0.00082"
                           yFract="-0.00009716"
                           z3="8.46224"
                           zFract="0.38083888"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20319"
                           xFract="0.49800829"
                           y3="2.09054"
                           yFract="0.24769431"
                           z3="8.49331"
                           zFract="0.38223717"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36462"
                           xFract="0.7541019"
                           y3="2.1195"
                           yFract="0.25112559"
                           z3="6.38331"
                           zFract="0.28727768"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36671"
                           xFract="0.75434953"
                           y3="4.1977"
                           yFract="0.49735782"
                           z3="4.21233"
                           zFract="0.18957381"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21326"
                           xFract="0.49920142"
                           y3="8.39612"
                           yFract="0.99480095"
                           z3="6.36069"
                           zFract="0.28625968"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03499"
                           xFract="0.00414573"
                           y3="6.31521"
                           yFract="0.74824763"
                           z3="8.4570"
                           zFract="0.38060306"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00978"
                           xFract="0.00115877"
                           y3="6.33473"
                           yFract="0.75056043"
                           z3="4.25351"
                           zFract="0.19142709"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22221"
                           xFract="0.50026185"
                           y3="6.39408"
                           yFract="0.75759242"
                           z3="8.62393"
                           zFract="0.38811566"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07576"
                           xFract="0.24594313"
                           y3="8.43498"
                           yFract="0.99940521"
                           z3="4.24227"
                           zFract="0.19092124"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00795"
                           xFract="-0.00094194"
                           y3="2.09052"
                           yFract="0.24769194"
                           z3="8.65338"
                           zFract="0.38944104"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00292"
                           xFract="0.00034597"
                           y3="2.10029"
                           yFract="0.24884953"
                           z3="4.18304"
                           zFract="0.18825563"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.4401"
                           xFract="0.76304502"
                           y3="4.19556"
                           yFract="0.49710427"
                           z3="8.61093"
                           zFract="0.3875306"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21116"
                           xFract="0.49895261"
                           y3="2.07071"
                           yFract="0.24534479"
                           z3="4.23394"
                           zFract="0.19054635"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31724"
                           xFract="0.74848815"
                           y3="6.27683"
                           yFract="0.74370024"
                           z3="6.41159"
                           zFract="0.28855041"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06816"
                           xFract="0.24504265"
                           y3="2.15065"
                           yFract="0.25481635"
                           z3="6.42492"
                           zFract="0.28915032"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14715"
                           xFract="0.25440166"
                           y3="6.26499"
                           yFract="0.74229739"
                           z3="6.44109"
                           zFract="0.28987804"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02691"
                           xFract="0.00318839"
                           y3="4.17377"
                           yFract="0.49452251"
                           z3="6.38377"
                           zFract="0.28729838"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.35222"
                           xFract="0.7526327"
                           y3="-0.01226"
                           yFract="-0.00145261"
                           z3="8.49594"
                           zFract="0.38235554"/>
                     <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="8.4273"
                           xFract="0.99849526"
                           y3="2.07149"
                           yFract="0.2454372"
                           z3="6.19784"
                           zFract="0.27893069"/>
                     <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="2.11403"
                           xFract="0.25047749"
                           y3="8.42418"
                           yFract="0.99812559"
                           z3="6.35551"
                           zFract="0.28602655"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.40804"
                           xFract="0.99621327"
                           y3="8.41905"
                           yFract="0.99751777"
                           z3="4.21205"
                           zFract="0.18956121"/>
                     <atom elementType="O"
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                           x3="0.09229"
                           xFract="0.01093483"
                           y3="-0.02056"
                           yFract="-0.00243602"
                           z3="8.48038"
                           zFract="0.38165527"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2605936"
                           y3="2.26306"
                           yFract="0.26813507"
                           z3="4.21315"
                           zFract="0.18961071"/>
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                           xFract="0.24443365"
                           y3="2.2089"
                           yFract="0.26171801"
                           z3="8.53986"
                           zFract="0.38433213"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50261137"
                           y3="2.12928"
                           yFract="0.25228436"
                           z3="6.43801"
                           zFract="0.28973942"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7484455"
                           y3="0.00513"
                           yFract="0.00060782"
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                           zFract="0.28525473"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49843839"
                           y3="8.32138"
                           yFract="0.9859455"
                           z3="4.24247"
                           zFract="0.19093024"/>
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                           xFract="0.49086256"
                           y3="0.04869"
                           yFract="0.00576896"
                           z3="8.47245"
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                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
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                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" 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>
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                           x3="4.07437"
                           xFract="0.48274526"
                           y3="4.17988"
                           yFract="0.49524645"
                           z3="10.13467"
                           zFract="0.45610576"/>
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                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13227"
                           xFract="0.25263863"
                           y3="4.2264"
                           yFract="0.50075829"
                           z3="4.15066"
                           zFract="0.18679838"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.07335"
                           xFract="0.24565758"
                           y3="4.18367"
                           yFract="0.4956955"
                           z3="8.74394"
                           zFract="0.39351665"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23263"
                           xFract="0.50149645"
                           y3="4.22831"
                           yFract="0.5009846"
                           z3="6.20096"
                           zFract="0.27907111"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32583"
                           xFract="0.74950592"
                           y3="8.42875"
                           yFract="0.99866706"
                           z3="4.23234"
                           zFract="0.19047435"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23038"
                           xFract="0.50122986"
                           y3="6.3118"
                           yFract="0.7478436"
                           z3="4.19452"
                           zFract="0.18877228"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00079"
                           xFract="0.0000936"
                           y3="0.01212"
                           yFract="0.00143602"
                           z3="6.38091"
                           zFract="0.28716967"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1266"
                           xFract="0.25196682"
                           y3="-0.00373"
                           yFract="-0.00044194"
                           z3="8.46546"
                           zFract="0.3809838"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20334"
                           xFract="0.49802607"
                           y3="2.09128"
                           yFract="0.24778199"
                           z3="8.49808"
                           zFract="0.38245185"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36467"
                           xFract="0.75410782"
                           y3="2.11829"
                           yFract="0.25098223"
                           z3="6.38644"
                           zFract="0.28741854"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36675"
                           xFract="0.75435427"
                           y3="4.19768"
                           yFract="0.49735545"
                           z3="4.20977"
                           zFract="0.1894586"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21636"
                           xFract="0.49956872"
                           y3="8.39794"
                           yFract="0.99501659"
                           z3="6.36368"
                           zFract="0.28639424"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.03618"
                           xFract="0.00428673"
                           y3="6.31456"
                           yFract="0.74817062"
                           z3="8.45818"
                           zFract="0.38065617"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0108"
                           xFract="0.00127962"
                           y3="6.3354"
                           yFract="0.75063981"
                           z3="4.25271"
                           zFract="0.19139109"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50065877"
                           y3="6.38327"
                           yFract="0.75631161"
                           z3="8.63385"
                           zFract="0.38856211"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.07552"
                           xFract="0.24591469"
                           y3="8.43221"
                           yFract="0.99907701"
                           z3="4.24125"
                           zFract="0.19087534"/>
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                           id="a28"
                           x3="-0.00606"
                           xFract="-0.00071801"
                           y3="2.09202"
                           yFract="0.24786967"
                           z3="8.65397"
                           zFract="0.3894676"/>
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                           id="a29"
                           x3="0.00317"
                           xFract="0.00037559"
                           y3="2.09805"
                           yFract="0.24858412"
                           z3="4.18192"
                           zFract="0.18820522"/>
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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="6.4299"
                           xFract="0.76183649"
                           y3="4.19862"
                           yFract="0.49746682"
                           z3="8.6222"
                           zFract="0.3880378"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.07028"
                           yFract="0.24529384"
                           z3="4.23752"
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                           xFract="0.74845735"
                           y3="6.27846"
                           yFract="0.74389336"
                           z3="6.4167"
                           zFract="0.28878038"/>
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                           xFract="0.7500"
                           y3="4.2200"
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                           z3="0.0000"
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                           yFract="0.25521327"
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                           y3="6.26168"
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                           yFract="0.4942346"
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                           xFract="0.7521718"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.08531"
                           xFract="0.48404147"
                           y3="4.19406"
                           yFract="0.49692654"
                           z3="10.12487"
                           zFract="0.45566472"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.13204"
                           xFract="0.25261137"
                           y3="4.22669"
                           yFract="0.50079265"
                           z3="4.15176"
                           zFract="0.18684788"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.07031"
                           xFract="0.24529739"
                           y3="4.18444"
                           yFract="0.49578673"
                           z3="8.74039"
                           zFract="0.39335689"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2349"
                           xFract="0.5017654"
                           y3="4.22874"
                           yFract="0.50103555"
                           z3="6.20027"
                           zFract="0.27904005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3252"
                           xFract="0.74943128"
                           y3="8.4288"
                           yFract="0.99867299"
                           z3="4.23088"
                           zFract="0.19040864"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22928"
                           xFract="0.50109953"
                           y3="6.31205"
                           yFract="0.74787322"
                           z3="4.19417"
                           zFract="0.18875653"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00187"
                           xFract="0.00022156"
                           y3="0.01041"
                           yFract="0.00123341"
                           z3="6.37881"
                           zFract="0.28707516"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12398"
                           xFract="0.2516564"
                           y3="-0.00244"
                           yFract="-0.0002891"
                           z3="8.46403"
                           zFract="0.38091944"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20327"
                           xFract="0.49801777"
                           y3="2.09095"
                           yFract="0.24774289"
                           z3="8.49595"
                           zFract="0.38235599"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36465"
                           xFract="0.75410545"
                           y3="2.11883"
                           yFract="0.25104621"
                           z3="6.38504"
                           zFract="0.28735554"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36674"
                           xFract="0.75435308"
                           y3="4.19769"
                           yFract="0.49735664"
                           z3="4.21092"
                           zFract="0.18951035"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21498"
                           xFract="0.49940521"
                           y3="8.39713"
                           yFract="0.99492062"
                           z3="6.36234"
                           zFract="0.28633393"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03565"
                           xFract="0.00422393"
                           y3="6.31485"
                           yFract="0.74820498"
                           z3="8.45765"
                           zFract="0.38063231"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01035"
                           xFract="0.0012263"
                           y3="6.3351"
                           yFract="0.75060427"
                           z3="4.25307"
                           zFract="0.19140729"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22407"
                           xFract="0.50048223"
                           y3="6.38809"
                           yFract="0.7568827"
                           z3="8.62943"
                           zFract="0.38836319"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07563"
                           xFract="0.24592773"
                           y3="8.43344"
                           yFract="0.99922275"
                           z3="4.2417"
                           zFract="0.19089559"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0069"
                           xFract="-0.00081754"
                           y3="2.09135"
                           yFract="0.24779028"
                           z3="8.65371"
                           zFract="0.3894559"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00306"
                           xFract="0.00036256"
                           y3="2.09905"
                           yFract="0.24870261"
                           z3="4.18242"
                           zFract="0.18822772"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.43445"
                           xFract="0.76237559"
                           y3="4.19726"
                           yFract="0.49730569"
                           z3="8.61718"
                           zFract="0.38781188"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21058"
                           xFract="0.49888389"
                           y3="2.07048"
                           yFract="0.24531754"
                           z3="4.23592"
                           zFract="0.19063546"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3171"
                           xFract="0.74847156"
                           y3="6.27773"
                           yFract="0.74380687"
                           z3="6.41442"
                           zFract="0.28867777"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06733"
                           xFract="0.24494431"
                           y3="2.1525"
                           yFract="0.25503555"
                           z3="6.42849"
                           zFract="0.28931098"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14812"
                           xFract="0.25451659"
                           y3="6.26315"
                           yFract="0.74207938"
                           z3="6.44133"
                           zFract="0.28988884"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02746"
                           xFract="0.00325355"
                           y3="4.17242"
                           yFract="0.49436256"
                           z3="6.38263"
                           zFract="0.28724707"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.35006"
                           xFract="0.75237678"
                           y3="-0.01151"
                           yFract="-0.00136374"
                           z3="8.49689"
                           zFract="0.38239829"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.42747"
                           xFract="0.9985154"
                           y3="2.07051"
                           yFract="0.24532109"
                           z3="6.1982"
                           zFract="0.27894689"/>
                     <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="2.11487"
                           xFract="0.25057701"
                           y3="8.42365"
                           yFract="0.9980628"
                           z3="6.35753"
                           zFract="0.28611746"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="8.4093"
                           xFract="0.99636256"
                           y3="8.42121"
                           yFract="0.9977737"
                           z3="4.21178"
                           zFract="0.18954905"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09309"
                           xFract="0.01102962"
                           y3="-0.02232"
                           yFract="-0.00264455"
                           z3="8.48372"
                           zFract="0.38180558"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26064336"
                           y3="2.26301"
                           yFract="0.26812915"
                           z3="4.21219"
                           zFract="0.18956751"/>
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                           xFract="0.24468365"
                           y3="2.21174"
                           yFract="0.2620545"
                           z3="8.54328"
                           zFract="0.38448605"/>
                     <atom elementType="O"
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                           x3="4.2200"
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                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" 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="4.08593"
                           xFract="0.48411493"
                           y3="4.19483"
                           yFract="0.49701777"
                           z3="10.12212"
                           zFract="0.45554095"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13173"
                           xFract="0.25257464"
                           y3="4.22661"
                           yFract="0.50078318"
                           z3="4.15216"
                           zFract="0.18686589"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.06834"
                           xFract="0.24506398"
                           y3="4.18467"
                           yFract="0.49581398"
                           z3="8.73995"
                           zFract="0.39333708"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2355"
                           xFract="0.50183649"
                           y3="4.2288"
                           yFract="0.50104265"
                           z3="6.2010"
                           zFract="0.27907291"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32522"
                           xFract="0.74943365"
                           y3="8.42885"
                           yFract="0.99867891"
                           z3="4.23042"
                           zFract="0.19038794"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22886"
                           xFract="0.50104976"
                           y3="6.31194"
                           yFract="0.74786019"
                           z3="4.19439"
                           zFract="0.18876643"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00209"
                           xFract="0.00024763"
                           y3="0.01016"
                           yFract="0.00120379"
                           z3="6.37858"
                           zFract="0.28706481"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12356"
                           xFract="0.25160664"
                           y3="-0.00254"
                           yFract="-0.00030095"
                           z3="8.46403"
                           zFract="0.38091944"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20347"
                           xFract="0.49804147"
                           y3="2.0905"
                           yFract="0.24768957"
                           z3="8.4959"
                           zFract="0.38235374"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36468"
                           xFract="0.754109"
                           y3="2.11893"
                           yFract="0.25105806"
                           z3="6.38504"
                           zFract="0.28735554"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36701"
                           xFract="0.75438507"
                           y3="4.19772"
                           yFract="0.49736019"
                           z3="4.21132"
                           zFract="0.18952835"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21479"
                           xFract="0.4993827"
                           y3="8.39675"
                           yFract="0.99487559"
                           z3="6.36235"
                           zFract="0.28633438"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03579"
                           xFract="0.00424052"
                           y3="6.31457"
                           yFract="0.7481718"
                           z3="8.45772"
                           zFract="0.38063546"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01024"
                           xFract="0.00121327"
                           y3="6.33515"
                           yFract="0.75061019"
                           z3="4.25334"
                           zFract="0.19141944"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22408"
                           xFract="0.50048341"
                           y3="6.38809"
                           yFract="0.7568827"
                           z3="8.62923"
                           zFract="0.38835419"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07577"
                           xFract="0.24594431"
                           y3="8.43349"
                           yFract="0.99922867"
                           z3="4.24188"
                           zFract="0.19090369"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00692"
                           xFract="-0.00081991"
                           y3="2.09148"
                           yFract="0.24780569"
                           z3="8.65361"
                           zFract="0.3894514"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00322"
                           xFract="0.00038152"
                           y3="2.09931"
                           yFract="0.24873341"
                           z3="4.18234"
                           zFract="0.18822412"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.43477"
                           xFract="0.76241351"
                           y3="4.19709"
                           yFract="0.49728555"
                           z3="8.6170"
                           zFract="0.38780378"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21069"
                           xFract="0.49889692"
                           y3="2.07051"
                           yFract="0.24532109"
                           z3="4.23572"
                           zFract="0.19062646"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31709"
                           xFract="0.74847038"
                           y3="6.27727"
                           yFract="0.74375237"
                           z3="6.41428"
                           zFract="0.28867147"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06734"
                           xFract="0.2449455"
                           y3="2.15245"
                           yFract="0.25502962"
                           z3="6.42826"
                           zFract="0.28930063"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14795"
                           xFract="0.25449645"
                           y3="6.26318"
                           yFract="0.74208294"
                           z3="6.44142"
                           zFract="0.28989289"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02745"
                           xFract="0.00325237"
                           y3="4.17273"
                           yFract="0.49439929"
                           z3="6.38309"
                           zFract="0.28726778"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.35005"
                           xFract="0.75237559"
                           y3="-0.01156"
                           yFract="-0.00136967"
                           z3="8.49675"
                           zFract="0.38239199"/>
                     <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="8.42769"
                           xFract="0.99854147"
                           y3="2.07039"
                           yFract="0.24530687"
                           z3="6.19811"
                           zFract="0.27894284"/>
                     <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="2.1148"
                           xFract="0.25056872"
                           y3="8.42391"
                           yFract="0.9980936"
                           z3="6.35732"
                           zFract="0.28610801"/>
                     <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="8.40933"
                           xFract="0.99636611"
                           y3="8.42083"
                           yFract="0.99772867"
                           z3="4.21178"
                           zFract="0.18954905"/>
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                           id="a48"
                           x3="0.09296"
                           xFract="0.01101422"
                           y3="-0.0219"
                           yFract="-0.00259479"
                           z3="8.48355"
                           zFract="0.38179793"/>
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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="0.26061848"
                           y3="2.26315"
                           yFract="0.26814573"
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                           zFract="0.18956391"/>
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                           xFract="0.2446327"
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                           yFract="0.26201422"
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                           zFract="0.38446895"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50259479"
                           y3="2.12972"
                           yFract="0.25233649"
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                           zFract="0.28987219"/>
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.63">
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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="0.48417891"
                           y3="4.1955"
                           yFract="0.49709716"
                           z3="10.11969"
                           zFract="0.45543159"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.13146"
                           xFract="0.25254265"
                           y3="4.22654"
                           yFract="0.50077488"
                           z3="4.15251"
                           zFract="0.18688164"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.06659"
                           xFract="0.24485664"
                           y3="4.18487"
                           yFract="0.49583768"
                           z3="8.73956"
                           zFract="0.39331953"/>
                     <atom elementType="Ni"
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                           x3="4.23604"
                           xFract="0.50190047"
                           y3="4.22886"
                           yFract="0.50104976"
                           z3="6.20165"
                           zFract="0.27910216"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32524"
                           xFract="0.74943602"
                           y3="8.4289"
                           yFract="0.99868483"
                           z3="4.23001"
                           zFract="0.19036949"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22848"
                           xFract="0.50100474"
                           y3="6.31185"
                           yFract="0.74784953"
                           z3="4.19458"
                           zFract="0.18877498"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00228"
                           xFract="0.00027014"
                           y3="0.00994"
                           yFract="0.00117773"
                           z3="6.37837"
                           zFract="0.28705536"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1232"
                           xFract="0.25156398"
                           y3="-0.00263"
                           yFract="-0.00031161"
                           z3="8.46404"
                           zFract="0.38091989"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20364"
                           xFract="0.49806161"
                           y3="2.09011"
                           yFract="0.24764336"
                           z3="8.49585"
                           zFract="0.38235149"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36471"
                           xFract="0.75411256"
                           y3="2.11902"
                           yFract="0.25106872"
                           z3="6.38504"
                           zFract="0.28735554"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36725"
                           xFract="0.75441351"
                           y3="4.19776"
                           yFract="0.49736493"
                           z3="4.21167"
                           zFract="0.1895441"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21463"
                           xFract="0.49936374"
                           y3="8.39642"
                           yFract="0.99483649"
                           z3="6.36236"
                           zFract="0.28633483"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03592"
                           xFract="0.00425592"
                           y3="6.31433"
                           yFract="0.74814336"
                           z3="8.45778"
                           zFract="0.38063816"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01015"
                           xFract="0.00120261"
                           y3="6.33519"
                           yFract="0.75061493"
                           z3="4.25358"
                           zFract="0.19143024"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22409"
                           xFract="0.5004846"
                           y3="6.3881"
                           yFract="0.75688389"
                           z3="8.62905"
                           zFract="0.38834608"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.0759"
                           xFract="0.24595972"
                           y3="8.43353"
                           yFract="0.99923341"
                           z3="4.24203"
                           zFract="0.19091044"/>
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                           id="a28"
                           x3="-0.00693"
                           xFract="-0.00082109"
                           y3="2.0916"
                           yFract="0.24781991"
                           z3="8.65352"
                           zFract="0.38944734"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00336"
                           xFract="0.0003981"
                           y3="2.09955"
                           yFract="0.24876185"
                           z3="4.18227"
                           zFract="0.18822097"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.43506"
                           xFract="0.76244787"
                           y3="4.19694"
                           yFract="0.49726777"
                           z3="8.61685"
                           zFract="0.38779703"/>
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                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.21078"
                           xFract="0.49890758"
                           y3="2.07054"
                           yFract="0.24532464"
                           z3="4.23554"
                           zFract="0.19061836"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31708"
                           xFract="0.74846919"
                           y3="6.27686"
                           yFract="0.74370379"
                           z3="6.41415"
                           zFract="0.28866562"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
                           x3="2.06735"
                           xFract="0.24494668"
                           y3="2.15239"
                           yFract="0.25502251"
                           z3="6.42806"
                           zFract="0.28929163"/>
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                           id="a39"
                           x3="2.14781"
                           xFract="0.25447986"
                           y3="6.26321"
                           yFract="0.74208649"
                           z3="6.4415"
                           zFract="0.28989649"/>
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                           xFract="0.00325118"
                           y3="4.17301"
                           yFract="0.49443246"
                           z3="6.3835"
                           zFract="0.28728623"/>
                     <atom elementType="Zn"
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                           x3="6.35003"
                           xFract="0.75237322"
                           y3="-0.01161"
                           yFract="-0.00137559"
                           z3="8.49662"
                           zFract="0.38238614"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99856398"
                           y3="2.07029"
                           yFract="0.24529502"
                           z3="6.19803"
                           zFract="0.27893924"/>
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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="2.11474"
                           xFract="0.25056161"
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" 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="4.08654"
                           xFract="0.4841872"
                           y3="4.19569"
                           yFract="0.49711967"
                           z3="10.12105"
                           zFract="0.4554928"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1313"
                           xFract="0.2525237"
                           y3="4.2265"
                           yFract="0.50077014"
                           z3="4.15261"
                           zFract="0.18688614"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.0659"
                           xFract="0.24477488"
                           y3="4.18492"
                           yFract="0.4958436"
                           z3="8.73959"
                           zFract="0.39332088"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23624"
                           xFract="0.50192417"
                           y3="4.22888"
                           yFract="0.50105213"
                           z3="6.20209"
                           zFract="0.27912196"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32527"
                           xFract="0.74943957"
                           y3="8.42891"
                           yFract="0.99868602"
                           z3="4.22984"
                           zFract="0.19036184"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22836"
                           xFract="0.50099052"
                           y3="6.31176"
                           yFract="0.74783886"
                           z3="4.19467"
                           zFract="0.18877903"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00234"
                           xFract="0.00027725"
                           y3="0.00989"
                           yFract="0.0011718"
                           z3="6.37831"
                           zFract="0.28705266"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12306"
                           xFract="0.25154739"
                           y3="-0.00274"
                           yFract="-0.00032464"
                           z3="8.46412"
                           zFract="0.38092349"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20373"
                           xFract="0.49807227"
                           y3="2.08995"
                           yFract="0.24762441"
                           z3="8.49598"
                           zFract="0.38235734"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36473"
                           xFract="0.75411493"
                           y3="2.11902"
                           yFract="0.25106872"
                           z3="6.38513"
                           zFract="0.28735959"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3674"
                           xFract="0.75443128"
                           y3="4.1978"
                           yFract="0.49736967"
                           z3="4.21183"
                           zFract="0.18955131"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21461"
                           xFract="0.49936137"
                           y3="8.39624"
                           yFract="0.99481517"
                           z3="6.36243"
                           zFract="0.28633798"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03602"
                           xFract="0.00426777"
                           y3="6.31421"
                           yFract="0.74812915"
                           z3="8.45785"
                           zFract="0.38064131"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0101"
                           xFract="0.00119668"
                           y3="6.33523"
                           yFract="0.75061967"
                           z3="4.25371"
                           zFract="0.19143609"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22418"
                           xFract="0.50049526"
                           y3="6.38783"
                           yFract="0.7568519"
                           z3="8.62915"
                           zFract="0.38835059"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07599"
                           xFract="0.24597038"
                           y3="8.43351"
                           yFract="0.99923104"
                           z3="4.2421"
                           zFract="0.19091359"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00693"
                           xFract="-0.00082109"
                           y3="2.09168"
                           yFract="0.24782938"
                           z3="8.65347"
                           zFract="0.38944509"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00347"
                           xFract="0.00041114"
                           y3="2.09965"
                           yFract="0.2487737"
                           z3="4.18218"
                           zFract="0.18821692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.4350"
                           xFract="0.76244076"
                           y3="4.19689"
                           yFract="0.49726185"
                           z3="8.61702"
                           zFract="0.38780468"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21078"
                           xFract="0.49890758"
                           y3="2.07057"
                           yFract="0.2453282"
                           z3="4.2355"
                           zFract="0.19061656"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31708"
                           xFract="0.74846919"
                           y3="6.27668"
                           yFract="0.74368246"
                           z3="6.41418"
                           zFract="0.28866697"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06734"
                           xFract="0.2449455"
                           y3="2.15242"
                           yFract="0.25502607"
                           z3="6.42806"
                           zFract="0.28929163"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14777"
                           xFract="0.25447512"
                           y3="6.26314"
                           yFract="0.7420782"
                           z3="6.44155"
                           zFract="0.28989874"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02748"
                           xFract="0.00325592"
                           y3="4.17311"
                           yFract="0.49444431"
                           z3="6.38369"
                           zFract="0.28729478"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34992"
                           xFract="0.75236019"
                           y3="-0.01162"
                           yFract="-0.00137678"
                           z3="8.49655"
                           zFract="0.38238299"/>
                     <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="8.42799"
                           xFract="0.99857701"
                           y3="2.0702"
                           yFract="0.24528436"
                           z3="6.19797"
                           zFract="0.27893654"/>
                     <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="2.11474"
                           xFract="0.25056161"
                           y3="8.42425"
                           yFract="0.99813389"
                           z3="6.35712"
                           zFract="0.28609901"/>
                     <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="8.40939"
                           xFract="0.99637322"
                           y3="8.42035"
                           yFract="0.9976718"
                           z3="4.21177"
                           zFract="0.1895486"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0928"
                           xFract="0.01099526"
                           y3="-0.02139"
                           yFract="-0.00253436"
                           z3="8.48342"
                           zFract="0.38179208"/>
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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="2.19934"
                           xFract="0.26058531"
                           y3="2.26335"
                           yFract="0.26816943"
                           z3="4.21192"
                           zFract="0.18955536"/>
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                           xFract="0.24456635"
                           y3="2.2110"
                           yFract="0.26196682"
                           z3="8.54244"
                           zFract="0.38444824"/>
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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="0.50256635"
                           y3="2.12969"
                           yFract="0.25233294"
                           z3="6.44081"
                           zFract="0.28986544"/>
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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="0.74841588"
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                           yFract="0.0006955"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49847275"
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                           yFract="0.98603673"
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                           xFract="0.49118602"
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                           yFract="0.00561967"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.73798341"
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                           yFract="0.24588744"
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                           xFract="0.75187085"
                           y3="2.09838"
                           yFract="0.24862322"
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                           zFract="0.38383933"/>
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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="0.00179502"
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                           yFract="0.75268483"
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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="2.19289"
                           xFract="0.25982109"
                           y3="4.21922"
                           yFract="0.49990758"
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                           zFract="0.27380513"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.02074645"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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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="0.48428555"
                           y3="4.19702"
                           yFract="0.49727725"
                           z3="10.12198"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.13052"
                           xFract="0.25243128"
                           y3="4.22628"
                           yFract="0.50074408"
                           z3="4.15329"
                           zFract="0.18691674"/>
                     <atom elementType="Ni"
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                           x3="2.0619"
                           xFract="0.24430095"
                           y3="4.1853"
                           yFract="0.49588863"
                           z3="8.73921"
                           zFract="0.39330378"/>
                     <atom elementType="Ni"
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                           x3="4.23743"
                           xFract="0.50206517"
                           y3="4.22898"
                           yFract="0.50106398"
                           z3="6.20411"
                           zFract="0.27921287"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
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                           xFract="0.74945379"
                           y3="8.4290"
                           yFract="0.99869668"
                           z3="4.22887"
                           zFract="0.19031818"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22756"
                           xFract="0.50089573"
                           y3="6.31141"
                           yFract="0.74779739"
                           z3="4.19517"
                           zFract="0.18880153"/>
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                           x3="0.00274"
                           xFract="0.00032464"
                           y3="0.0095"
                           yFract="0.00112559"
                           z3="6.37787"
                           zFract="0.28703285"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12223"
                           xFract="0.25144905"
                           y3="-0.00317"
                           yFract="-0.00037559"
                           z3="8.46434"
                           zFract="0.38093339"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.20419"
                           xFract="0.49812678"
                           y3="2.08903"
                           yFract="0.2475154"
                           z3="8.49628"
                           zFract="0.38237084"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36484"
                           xFract="0.75412796"
                           y3="2.11911"
                           yFract="0.25107938"
                           z3="6.38538"
                           zFract="0.28737084"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36813"
                           xFract="0.75451777"
                           y3="4.19796"
                           yFract="0.49738863"
                           z3="4.21267"
                           zFract="0.18958911"/>
                     <atom elementType="Mg"
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                           x3="4.21434"
                           xFract="0.49932938"
                           y3="8.39534"
                           yFract="0.99470853"
                           z3="6.36263"
                           zFract="0.28634698"/>
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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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                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
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                           xFract="0.00431872"
                           y3="6.31357"
                           yFract="0.74805332"
                           z3="8.45814"
                           zFract="0.38065437"/>
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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="0.00116706"
                           y3="6.33539"
                           yFract="0.75063863"
                           z3="4.25436"
                           zFract="0.19146535"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50052844"
                           y3="6.38707"
                           yFract="0.75676185"
                           z3="8.62923"
                           zFract="0.38835419"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24601659"
                           y3="8.43349"
                           yFract="0.99922867"
                           z3="4.24247"
                           zFract="0.19093024"/>
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                           id="a28"
                           x3="-0.00694"
                           xFract="-0.00082227"
                           y3="2.09203"
                           yFract="0.24787085"
                           z3="8.65322"
                           zFract="0.38943384"/>
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                           id="a29"
                           x3="0.00393"
                           xFract="0.00046564"
                           y3="2.1002"
                           yFract="0.24883886"
                           z3="4.18184"
                           zFract="0.18820162"/>
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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="0.76245972"
                           y3="4.19656"
                           yFract="0.49722275"
                           z3="8.61732"
                           zFract="0.38781818"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49892062"
                           y3="2.07067"
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                           z3="4.23515"
                           zFract="0.19060081"/>
                     <atom elementType="Zn"
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                           xFract="0.74846801"
                           y3="6.27569"
                           yFract="0.74356517"
                           z3="6.4141"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.06733"
                           xFract="0.24494431"
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                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
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                     <bond atomRefs2="a29 a67" order="S"/>
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                     <bond atomRefs2="a33 a62" order="S"/>
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                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" 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="4.08746"
                           xFract="0.48429621"
                           y3="4.19724"
                           yFract="0.49730332"
                           z3="10.12231"
                           zFract="0.4555495"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13037"
                           xFract="0.25241351"
                           y3="4.22631"
                           yFract="0.50074763"
                           z3="4.15313"
                           zFract="0.18690954"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.06187"
                           xFract="0.24429739"
                           y3="4.18516"
                           yFract="0.49587204"
                           z3="8.73954"
                           zFract="0.39331863"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23755"
                           xFract="0.50207938"
                           y3="4.22894"
                           yFract="0.50105924"
                           z3="6.20464"
                           zFract="0.27923672"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32544"
                           xFract="0.74945972"
                           y3="8.42906"
                           yFract="0.99870379"
                           z3="4.22873"
                           zFract="0.19031188"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22771"
                           xFract="0.50091351"
                           y3="6.31127"
                           yFract="0.74778081"
                           z3="4.19512"
                           zFract="0.18879928"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00278"
                           xFract="0.00032938"
                           y3="0.00946"
                           yFract="0.00112085"
                           z3="6.37775"
                           zFract="0.28702745"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12199"
                           xFract="0.25142062"
                           y3="-0.00329"
                           yFract="-0.00038981"
                           z3="8.46447"
                           zFract="0.38093924"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20427"
                           xFract="0.49813626"
                           y3="2.08877"
                           yFract="0.2474846"
                           z3="8.49655"
                           zFract="0.38238299"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36487"
                           xFract="0.75413152"
                           y3="2.11903"
                           yFract="0.25106991"
                           z3="6.38552"
                           zFract="0.28737714"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36836"
                           xFract="0.75454502"
                           y3="4.19804"
                           yFract="0.4973981"
                           z3="4.21277"
                           zFract="0.18959361"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21433"
                           xFract="0.4993282"
                           y3="8.39505"
                           yFract="0.99467417"
                           z3="6.36276"
                           zFract="0.28635284"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03654"
                           xFract="0.00432938"
                           y3="6.31354"
                           yFract="0.74804976"
                           z3="8.45832"
                           zFract="0.38066247"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00975"
                           xFract="0.00115521"
                           y3="6.33544"
                           yFract="0.75064455"
                           z3="4.25452"
                           zFract="0.19147255"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2247"
                           xFract="0.50055687"
                           y3="6.38652"
                           yFract="0.75669668"
                           z3="8.62942"
                           zFract="0.38836274"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07654"
                           xFract="0.24603555"
                           y3="8.43346"
                           yFract="0.99922512"
                           z3="4.24256"
                           zFract="0.19093429"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00702"
                           xFract="-0.00083175"
                           y3="2.09206"
                           yFract="0.24787441"
                           z3="8.6531"
                           zFract="0.38942844"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0041"
                           xFract="0.00048578"
                           y3="2.10031"
                           yFract="0.2488519"
                           z3="4.18169"
                           zFract="0.18819487"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.43495"
                           xFract="0.76243483"
                           y3="4.1964"
                           yFract="0.49720379"
                           z3="8.6177"
                           zFract="0.38783528"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21081"
                           xFract="0.49891114"
                           y3="2.0708"
                           yFract="0.24535545"
                           z3="4.2351"
                           zFract="0.19059856"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31707"
                           xFract="0.74846801"
                           y3="6.27557"
                           yFract="0.74355095"
                           z3="6.41416"
                           zFract="0.28866607"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06739"
                           xFract="0.24495142"
                           y3="2.15248"
                           yFract="0.25503318"
                           z3="6.42783"
                           zFract="0.28928128"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14753"
                           xFract="0.25444668"
                           y3="6.26283"
                           yFract="0.74204147"
                           z3="6.44187"
                           zFract="0.28991314"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02765"
                           xFract="0.00327607"
                           y3="4.17383"
                           yFract="0.49452962"
                           z3="6.38485"
                           zFract="0.28734698"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34935"
                           xFract="0.75229265"
                           y3="-0.01178"
                           yFract="-0.00139573"
                           z3="8.49601"
                           zFract="0.38235869"/>
                     <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="8.42866"
                           xFract="0.9986564"
                           y3="2.06973"
                           yFract="0.24522867"
                           z3="6.19754"
                           zFract="0.27891719"/>
                     <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="2.11472"
                           xFract="0.25055924"
                           y3="8.42497"
                           yFract="0.99821919"
                           z3="6.35682"
                           zFract="0.28608551"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.40958"
                           xFract="0.99639573"
                           y3="8.41924"
                           yFract="0.99754028"
                           z3="4.2117"
                           zFract="0.18954545"/>
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                           xFract="0.0109455"
                           y3="-0.02034"
                           yFract="-0.00240995"
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                           zFract="0.38178713"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26050711"
                           y3="2.26386"
                           yFract="0.26822986"
                           z3="4.21126"
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                           xFract="0.24439692"
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                           yFract="0.26186493"
                           z3="8.54134"
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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="0.50249052"
                           y3="2.1298"
                           yFract="0.25234597"
                           z3="6.44069"
                           zFract="0.28986004"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74834479"
                           y3="0.00634"
                           yFract="0.00075118"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49847986"
                           y3="8.32204"
                           yFract="0.9860237"
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                           zFract="0.1909595"/>
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                           xFract="0.49123934"
                           y3="0.04885"
                           yFract="0.00578791"
                           z3="8.47426"
                           zFract="0.38137984"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.73789573"
                           y3="2.07535"
                           yFract="0.24589455"
                           z3="4.26798"
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                           xFract="0.75183412"
                           y3="2.0982"
                           yFract="0.2486019"
                           z3="8.52936"
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                           x3="0.0000"
                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.69">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a38 a65" order="S"/>
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                     <bond atomRefs2="a41 a55" 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.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="4.08764"
                           xFract="0.48431754"
                           y3="4.19818"
                           yFract="0.49741469"
                           z3="10.12435"
                           zFract="0.45564131"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12958"
                           xFract="0.25231991"
                           y3="4.22679"
                           yFract="0.5008045"
                           z3="4.15095"
                           zFract="0.18681143"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.0643"
                           xFract="0.24458531"
                           y3="4.1833"
                           yFract="0.49565166"
                           z3="8.7431"
                           zFract="0.39347885"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2378"
                           xFract="0.502109"
                           y3="4.2285"
                           yFract="0.50100711"
                           z3="6.20814"
                           zFract="0.27939424"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32587"
                           xFract="0.74951066"
                           y3="8.42966"
                           yFract="0.99877488"
                           z3="4.22822"
                           zFract="0.19028893"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2297"
                           xFract="0.50114929"
                           y3="6.31014"
                           yFract="0.74764692"
                           z3="4.19422"
                           zFract="0.18875878"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00295"
                           xFract="0.00034953"
                           y3="0.00936"
                           yFract="0.001109"
                           z3="6.37686"
                           zFract="0.2869874"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12039"
                           xFract="0.25123104"
                           y3="-0.00426"
                           yFract="-0.00050474"
                           z3="8.46554"
                           zFract="0.3809874"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20473"
                           xFract="0.49819076"
                           y3="2.08686"
                           yFract="0.24725829"
                           z3="8.49902"
                           zFract="0.38249415"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36505"
                           xFract="0.75415284"
                           y3="2.11835"
                           yFract="0.25098934"
                           z3="6.3867"
                           zFract="0.28743024"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36994"
                           xFract="0.75473223"
                           y3="4.19864"
                           yFract="0.49746919"
                           z3="4.21312"
                           zFract="0.18960936"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21443"
                           xFract="0.49934005"
                           y3="8.39296"
                           yFract="0.99442654"
                           z3="6.36404"
                           zFract="0.28641044"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03713"
                           xFract="0.00439929"
                           y3="6.31377"
                           yFract="0.74807701"
                           z3="8.45993"
                           zFract="0.38073492"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00905"
                           xFract="0.00107227"
                           y3="6.33576"
                           yFract="0.75068246"
                           z3="4.25561"
                           zFract="0.1915216"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22692"
                           xFract="0.50081991"
                           y3="6.38154"
                           yFract="0.75610664"
                           z3="8.63118"
                           zFract="0.38844194"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07781"
                           xFract="0.24618602"
                           y3="8.43307"
                           yFract="0.99917891"
                           z3="4.24316"
                           zFract="0.1909613"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00783"
                           xFract="-0.00092773"
                           y3="2.09212"
                           yFract="0.24788152"
                           z3="8.65205"
                           zFract="0.38938119"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0053"
                           xFract="0.00062796"
                           y3="2.10093"
                           yFract="0.24892536"
                           z3="4.18044"
                           zFract="0.18813861"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.43267"
                           xFract="0.76216469"
                           y3="4.19507"
                           yFract="0.49704621"
                           z3="8.62143"
                           zFract="0.38800315"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20996"
                           xFract="0.49881043"
                           y3="2.07206"
                           yFract="0.24550474"
                           z3="4.23489"
                           zFract="0.19058911"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3172"
                           xFract="0.74848341"
                           y3="6.27517"
                           yFract="0.74350355"
                           z3="6.41494"
                           zFract="0.28870117"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06805"
                           xFract="0.24502962"
                           y3="2.15279"
                           yFract="0.25506991"
                           z3="6.42792"
                           zFract="0.28928533"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14806"
                           xFract="0.25450948"
                           y3="6.26128"
                           yFract="0.74185782"
                           z3="6.44236"
                           zFract="0.28993519"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02858"
                           xFract="0.00338626"
                           y3="4.17417"
                           yFract="0.49456991"
                           z3="6.3854"
                           zFract="0.28737174"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34713"
                           xFract="0.75202962"
                           y3="-0.01243"
                           yFract="-0.00147275"
                           z3="8.49449"
                           zFract="0.38229028"/>
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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="8.42946"
                           xFract="0.99875118"
                           y3="2.0692"
                           yFract="0.24516588"
                           z3="6.19595"
                           zFract="0.27884563"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.11513"
                           xFract="0.25060782"
                           y3="8.42573"
                           yFract="0.99830924"
                           z3="6.35702"
                           zFract="0.28609451"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.4100"
                           xFract="0.9964455"
                           y3="8.41693"
                           yFract="0.99726659"
                           z3="4.21155"
                           zFract="0.1895387"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09099"
                           xFract="0.01078081"
                           y3="-0.01916"
                           yFract="-0.00227014"
                           z3="8.48346"
                           zFract="0.38179388"/>
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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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                           x3="2.1974"
                           xFract="0.26035545"
                           y3="2.26488"
                           yFract="0.26835071"
                           z3="4.20877"
                           zFract="0.18941359"/>
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                           x3="2.05867"
                           xFract="0.24391825"
                           y3="2.20856"
                           yFract="0.26167773"
                           z3="8.53872"
                           zFract="0.38428083"/>
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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="4.23962"
                           xFract="0.50232464"
                           y3="2.13103"
                           yFract="0.25249171"
                           z3="6.44128"
                           zFract="0.28988659"/>
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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="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" 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="4.08741"
                           xFract="0.48429028"
                           y3="4.19809"
                           yFract="0.49740403"
                           z3="10.12471"
                           zFract="0.45565752"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12985"
                           xFract="0.2523519"
                           y3="4.2270"
                           yFract="0.50082938"
                           z3="4.15043"
                           zFract="0.18678803"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.06343"
                           xFract="0.24448223"
                           y3="4.18237"
                           yFract="0.49554147"
                           z3="8.74417"
                           zFract="0.393527"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23768"
                           xFract="0.50209479"
                           y3="4.2284"
                           yFract="0.50099526"
                           z3="6.20841"
                           zFract="0.27940639"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32593"
                           xFract="0.74951777"
                           y3="8.4300"
                           yFract="0.99881517"
                           z3="4.22847"
                           zFract="0.19030018"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22987"
                           xFract="0.50116943"
                           y3="6.30996"
                           yFract="0.74762559"
                           z3="4.19416"
                           zFract="0.18875608"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00313"
                           xFract="0.00037085"
                           y3="0.00934"
                           yFract="0.00110664"
                           z3="6.37667"
                           zFract="0.28697885"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12029"
                           xFract="0.25121919"
                           y3="-0.00464"
                           yFract="-0.00054976"
                           z3="8.46588"
                           zFract="0.3810027"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20464"
                           xFract="0.49818009"
                           y3="2.08617"
                           yFract="0.24717654"
                           z3="8.49976"
                           zFract="0.38252745"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36507"
                           xFract="0.75415521"
                           y3="2.11856"
                           yFract="0.25101422"
                           z3="6.38699"
                           zFract="0.28744329"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37017"
                           xFract="0.75475948"
                           y3="4.19862"
                           yFract="0.49746682"
                           z3="4.21326"
                           zFract="0.18961566"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21427"
                           xFract="0.49932109"
                           y3="8.39254"
                           yFract="0.99437678"
                           z3="6.36452"
                           zFract="0.28643204"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03726"
                           xFract="0.00441469"
                           y3="6.31382"
                           yFract="0.74808294"
                           z3="8.46052"
                           zFract="0.38076148"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00899"
                           xFract="0.00106517"
                           y3="6.33573"
                           yFract="0.75067891"
                           z3="4.25598"
                           zFract="0.19153825"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22784"
                           xFract="0.50092891"
                           y3="6.37997"
                           yFract="0.75592062"
                           z3="8.63167"
                           zFract="0.388464"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07822"
                           xFract="0.2462346"
                           y3="8.4328"
                           yFract="0.99914692"
                           z3="4.24333"
                           zFract="0.19096895"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0083"
                           xFract="-0.00098341"
                           y3="2.09225"
                           yFract="0.24789692"
                           z3="8.65163"
                           zFract="0.38936229"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00545"
                           xFract="0.00064573"
                           y3="2.10081"
                           yFract="0.24891114"
                           z3="4.18023"
                           zFract="0.18812916"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.43185"
                           xFract="0.76206754"
                           y3="4.19467"
                           yFract="0.49699882"
                           z3="8.62288"
                           zFract="0.38806841"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20974"
                           xFract="0.49878436"
                           y3="2.07262"
                           yFract="0.24557109"
                           z3="4.23504"
                           zFract="0.19059586"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31738"
                           xFract="0.74850474"
                           y3="6.27514"
                           yFract="0.7435"
                           z3="6.41547"
                           zFract="0.28872502"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06833"
                           xFract="0.2450628"
                           y3="2.15294"
                           yFract="0.25508768"
                           z3="6.42781"
                           zFract="0.28928038"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14834"
                           xFract="0.25454265"
                           y3="6.26071"
                           yFract="0.74179028"
                           z3="6.44257"
                           zFract="0.28994464"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02888"
                           xFract="0.0034218"
                           y3="4.17406"
                           yFract="0.49455687"
                           z3="6.38536"
                           zFract="0.28736994"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34623"
                           xFract="0.75192299"
                           y3="-0.01283"
                           yFract="-0.00152014"
                           z3="8.49427"
                           zFract="0.38228038"/>
                     <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="8.42953"
                           xFract="0.99875948"
                           y3="2.06903"
                           yFract="0.24514573"
                           z3="6.19511"
                           zFract="0.27880783"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11529"
                           xFract="0.25062678"
                           y3="8.42566"
                           yFract="0.99830095"
                           z3="6.35733"
                           zFract="0.28610846"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.4101"
                           xFract="0.99645735"
                           y3="8.41632"
                           yFract="0.99719431"
                           z3="4.2116"
                           zFract="0.18954095"/>
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                           x3="0.09029"
                           xFract="0.01069787"
                           y3="-0.01905"
                           yFract="-0.00225711"
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                           zFract="0.38179793"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <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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                           xFract="0.48425948"
                           y3="4.19806"
                           yFract="0.49740047"
                           z3="10.12697"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.22724"
                           yFract="0.50085782"
                           z3="4.14996"
                           zFract="0.18676688"/>
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                           xFract="0.24425711"
                           y3="4.18118"
                           yFract="0.49540047"
                           z3="8.74539"
                           zFract="0.39358191"/>
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                           x3="4.23749"
                           xFract="0.50207227"
                           y3="4.22835"
                           yFract="0.50098934"
                           z3="6.20822"
                           zFract="0.27939784"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74951777"
                           y3="8.43046"
                           yFract="0.99886967"
                           z3="4.22899"
                           zFract="0.19032358"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.50116232"
                           y3="6.30989"
                           yFract="0.7476173"
                           z3="4.19425"
                           zFract="0.18876013"/>
                     <atom elementType="Ni"
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                           x3="0.0034"
                           xFract="0.00040284"
                           y3="0.00931"
                           yFract="0.00110308"
                           z3="6.37654"
                           zFract="0.286973"/>
                     <atom elementType="Ni"
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                           x3="2.12038"
                           xFract="0.25122986"
                           y3="-0.00508"
                           yFract="-0.0006019"
                           z3="8.46625"
                           zFract="0.38101935"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20439"
                           xFract="0.49815047"
                           y3="2.08543"
                           yFract="0.24708886"
                           z3="8.50058"
                           zFract="0.38256436"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36506"
                           xFract="0.75415403"
                           y3="2.11905"
                           yFract="0.25107227"
                           z3="6.38725"
                           zFract="0.287455"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37026"
                           xFract="0.75477014"
                           y3="4.19846"
                           yFract="0.49744787"
                           z3="4.21344"
                           zFract="0.18962376"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2140"
                           xFract="0.4992891"
                           y3="8.39223"
                           yFract="0.99434005"
                           z3="6.36507"
                           zFract="0.2864568"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="0.03736"
                           xFract="0.00442654"
                           y3="6.31386"
                           yFract="0.74808768"
                           z3="8.46122"
                           zFract="0.38079298"/>
                     <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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                           id="a22"
                           x3="0.00902"
                           xFract="0.00106872"
                           y3="6.33563"
                           yFract="0.75066706"
                           z3="4.25641"
                           zFract="0.19155761"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50105924"
                           y3="6.37827"
                           yFract="0.75571919"
                           z3="8.63216"
                           zFract="0.38848605"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.07868"
                           xFract="0.2462891"
                           y3="8.43239"
                           yFract="0.99909834"
                           z3="4.2435"
                           zFract="0.1909766"/>
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                           id="a28"
                           x3="-0.00895"
                           xFract="-0.00106043"
                           y3="2.09246"
                           yFract="0.2479218"
                           z3="8.65112"
                           zFract="0.38933933"/>
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                           id="a29"
                           x3="0.00547"
                           xFract="0.0006481"
                           y3="2.1005"
                           yFract="0.24887441"
                           z3="4.1801"
                           zFract="0.18812331"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.43091"
                           xFract="0.76195616"
                           y3="4.19425"
                           yFract="0.49694905"
                           z3="8.62464"
                           zFract="0.38814761"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49876185"
                           y3="2.07331"
                           yFract="0.24565284"
                           z3="4.23533"
                           zFract="0.19060891"/>
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                           xFract="0.74854028"
                           y3="6.27514"
                           yFract="0.7435"
                           z3="6.4162"
                           zFract="0.28875788"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24510071"
                           y3="2.15312"
                           yFract="0.255109"
                           z3="6.42759"
                           zFract="0.28927048"/>
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                           xFract="0.25458412"
                           y3="6.26005"
                           yFract="0.74171209"
                           z3="6.44287"
                           zFract="0.28995815"/>
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                           xFract="0.00345972"
                           y3="4.17383"
                           yFract="0.49452962"
                           z3="6.38519"
                           zFract="0.28736229"/>
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                           xFract="0.75179147"
                           y3="-0.01339"
                           yFract="-0.00158649"
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                           zFract="0.38227723"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.99876303"
                           y3="2.06881"
                           yFract="0.24511967"
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                           zFract="0.27875563"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.25065047"
                           y3="8.4254"
                           yFract="0.99827014"
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                           zFract="0.28612736"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.9964763"
                           y3="8.41566"
                           yFract="0.99711611"
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                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" 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="4.08676"
                           xFract="0.48421327"
                           y3="4.19802"
                           yFract="0.49739573"
                           z3="10.13037"
                           zFract="0.45591224"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13127"
                           xFract="0.25252014"
                           y3="4.2276"
                           yFract="0.50090047"
                           z3="4.14925"
                           zFract="0.18673492"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.05867"
                           xFract="0.24391825"
                           y3="4.1794"
                           yFract="0.49518957"
                           z3="8.74723"
                           zFract="0.39366472"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2372"
                           xFract="0.50203791"
                           y3="4.22827"
                           yFract="0.50097986"
                           z3="6.20792"
                           zFract="0.27938434"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32593"
                           xFract="0.74951777"
                           y3="8.43115"
                           yFract="0.99895142"
                           z3="4.22977"
                           zFract="0.19035869"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22972"
                           xFract="0.50115166"
                           y3="6.30978"
                           yFract="0.74760427"
                           z3="4.19439"
                           zFract="0.18876643"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00381"
                           xFract="0.00045142"
                           y3="0.00926"
                           yFract="0.00109716"
                           z3="6.37634"
                           zFract="0.286964"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12052"
                           xFract="0.25124645"
                           y3="-0.00574"
                           yFract="-0.00068009"
                           z3="8.46682"
                           zFract="0.381045"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20401"
                           xFract="0.49810545"
                           y3="2.08432"
                           yFract="0.24695735"
                           z3="8.50181"
                           zFract="0.38261971"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36505"
                           xFract="0.75415284"
                           y3="2.1198"
                           yFract="0.25116114"
                           z3="6.38764"
                           zFract="0.28747255"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37041"
                           xFract="0.75478791"
                           y3="4.19824"
                           yFract="0.4974218"
                           z3="4.21371"
                           zFract="0.18963591"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2136"
                           xFract="0.49924171"
                           y3="8.39176"
                           yFract="0.99428436"
                           z3="6.3659"
                           zFract="0.28649415"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03751"
                           xFract="0.00444431"
                           y3="6.3139"
                           yFract="0.74809242"
                           z3="8.46227"
                           zFract="0.38084023"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00907"
                           xFract="0.00107464"
                           y3="6.33548"
                           yFract="0.75064929"
                           z3="4.25704"
                           zFract="0.19158596"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2306"
                           xFract="0.50125592"
                           y3="6.3757"
                           yFract="0.75541469"
                           z3="8.63289"
                           zFract="0.3885189"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07936"
                           xFract="0.24636967"
                           y3="8.43177"
                           yFract="0.99902488"
                           z3="4.24376"
                           zFract="0.1909883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00993"
                           xFract="-0.00117654"
                           y3="2.09278"
                           yFract="0.24795972"
                           z3="8.65036"
                           zFract="0.38930513"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00549"
                           xFract="0.00065047"
                           y3="2.10003"
                           yFract="0.24881872"
                           z3="4.17989"
                           zFract="0.18811386"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.42948"
                           xFract="0.76178673"
                           y3="4.19361"
                           yFract="0.49687322"
                           z3="8.62728"
                           zFract="0.38826643"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20927"
                           xFract="0.49872867"
                           y3="2.07434"
                           yFract="0.24577488"
                           z3="4.23576"
                           zFract="0.19062826"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31812"
                           xFract="0.74859242"
                           y3="6.27513"
                           yFract="0.74349882"
                           z3="6.4173"
                           zFract="0.28880738"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06914"
                           xFract="0.24515877"
                           y3="2.1534"
                           yFract="0.25514218"
                           z3="6.42726"
                           zFract="0.28925563"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14923"
                           xFract="0.2546481"
                           y3="6.25905"
                           yFract="0.7415936"
                           z3="6.44331"
                           zFract="0.28997795"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02969"
                           xFract="0.00351777"
                           y3="4.17348"
                           yFract="0.49448815"
                           z3="6.38493"
                           zFract="0.28735059"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34345"
                           xFract="0.7515936"
                           y3="-0.01423"
                           yFract="-0.00168602"
                           z3="8.49409"
                           zFract="0.38227228"/>
                     <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="8.4296"
                           xFract="0.99876777"
                           y3="2.06848"
                           yFract="0.24508057"
                           z3="6.19219"
                           zFract="0.27867642"/>
                     <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="2.11579"
                           xFract="0.25068602"
                           y3="8.42502"
                           yFract="0.99822512"
                           z3="6.35839"
                           zFract="0.28615617"/>
                     <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="8.41051"
                           xFract="0.99650592"
                           y3="8.41468"
                           yFract="0.9970"
                           z3="4.21186"
                           zFract="0.18955266"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08788"
                           xFract="0.01041232"
                           y3="-0.01913"
                           yFract="-0.00226659"
                           z3="8.48379"
                           zFract="0.38180873"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26025237"
                           y3="2.2660"
                           yFract="0.26848341"
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                           xFract="0.24326066"
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                           yFract="0.26153673"
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                           zFract="0.38418182"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.7500"
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                           xFract="0.2500"
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                           yFract="0.4997346"
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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.77">
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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="0.48423578"
                           y3="4.19804"
                           yFract="0.4973981"
                           z3="10.12867"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="4.22742"
                           yFract="0.50087915"
                           z3="4.1496"
                           zFract="0.18675068"/>
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                           xFract="0.24408768"
                           y3="4.18029"
                           yFract="0.49529502"
                           z3="8.74631"
                           zFract="0.39362331"/>
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                           x3="4.23735"
                           xFract="0.50205569"
                           y3="4.22831"
                           yFract="0.5009846"
                           z3="6.20807"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74951777"
                           y3="8.4308"
                           yFract="0.99890995"
                           z3="4.22938"
                           zFract="0.19034113"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5011564"
                           y3="6.30984"
                           yFract="0.74761137"
                           z3="4.19432"
                           zFract="0.18876328"/>
                     <atom elementType="Ni"
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                           x3="0.0036"
                           xFract="0.00042654"
                           y3="0.00928"
                           yFract="0.00109953"
                           z3="6.37644"
                           zFract="0.2869685"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12045"
                           xFract="0.25123815"
                           y3="-0.00541"
                           yFract="-0.000641"
                           z3="8.46653"
                           zFract="0.38103195"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.2042"
                           xFract="0.49812796"
                           y3="2.08488"
                           yFract="0.2470237"
                           z3="8.5012"
                           zFract="0.38259226"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36506"
                           xFract="0.75415403"
                           y3="2.11943"
                           yFract="0.2511173"
                           z3="6.38745"
                           zFract="0.287464"/>
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                           id="a16"
                           x3="6.37034"
                           xFract="0.75477962"
                           y3="4.19835"
                           yFract="0.49743483"
                           z3="4.21357"
                           zFract="0.18962961"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2138"
                           xFract="0.4992654"
                           y3="8.39199"
                           yFract="0.99431161"
                           z3="6.36548"
                           zFract="0.28647525"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="0.03744"
                           xFract="0.00443602"
                           y3="6.31388"
                           yFract="0.74809005"
                           z3="8.46175"
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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="0.00107227"
                           y3="6.33555"
                           yFract="0.75065758"
                           z3="4.25673"
                           zFract="0.19157201"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50115758"
                           y3="6.37698"
                           yFract="0.75556635"
                           z3="8.63252"
                           zFract="0.38850225"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24632938"
                           y3="8.43208"
                           yFract="0.99906161"
                           z3="4.24363"
                           zFract="0.19098245"/>
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                           x3="-0.00944"
                           xFract="-0.00111848"
                           y3="2.09262"
                           yFract="0.24794076"
                           z3="8.65074"
                           zFract="0.38932223"/>
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                           x3="0.00548"
                           xFract="0.00064929"
                           y3="2.10027"
                           yFract="0.24884716"
                           z3="4.17999"
                           zFract="0.18811836"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.76187204"
                           y3="4.19393"
                           yFract="0.49691114"
                           z3="8.62596"
                           zFract="0.38820702"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.07382"
                           yFract="0.24571327"
                           z3="4.23555"
                           zFract="0.19061881"/>
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                           xFract="0.74856635"
                           y3="6.27513"
                           yFract="0.74349882"
                           z3="6.41675"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.15326"
                           yFract="0.25512559"
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                           xFract="0.25461611"
                           y3="6.25955"
                           yFract="0.74165284"
                           z3="6.44309"
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                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
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                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a25 a81" order="S"/>
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                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
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                     <bond atomRefs2="a31 a61" order="S"/>
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                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
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                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" 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="4.0868"
                           xFract="0.48421801"
                           y3="4.19802"
                           yFract="0.49739573"
                           z3="10.12998"
                           zFract="0.45589469"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13117"
                           xFract="0.25250829"
                           y3="4.22756"
                           yFract="0.50089573"
                           z3="4.14933"
                           zFract="0.18673852"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.0590"
                           xFract="0.24395735"
                           y3="4.17961"
                           yFract="0.49521445"
                           z3="8.74702"
                           zFract="0.39365527"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23724"
                           xFract="0.50204265"
                           y3="4.22828"
                           yFract="0.50098104"
                           z3="6.20796"
                           zFract="0.27938614"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32593"
                           xFract="0.74951777"
                           y3="8.43107"
                           yFract="0.99894194"
                           z3="4.22968"
                           zFract="0.19035464"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22973"
                           xFract="0.50115284"
                           y3="6.3098"
                           yFract="0.74760664"
                           z3="4.19437"
                           zFract="0.18876553"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00376"
                           xFract="0.0004455"
                           y3="0.00926"
                           yFract="0.00109716"
                           z3="6.37636"
                           zFract="0.2869649"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12051"
                           xFract="0.25124526"
                           y3="-0.00566"
                           yFract="-0.00067062"
                           z3="8.46675"
                           zFract="0.38104185"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20405"
                           xFract="0.49811019"
                           y3="2.08445"
                           yFract="0.24697275"
                           z3="8.50167"
                           zFract="0.38261341"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36505"
                           xFract="0.75415284"
                           y3="2.11971"
                           yFract="0.25115047"
                           z3="6.3876"
                           zFract="0.28747075"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37039"
                           xFract="0.75478555"
                           y3="4.19826"
                           yFract="0.49742417"
                           z3="4.21367"
                           zFract="0.18963411"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21364"
                           xFract="0.49924645"
                           y3="8.39181"
                           yFract="0.99429028"
                           z3="6.3658"
                           zFract="0.28648965"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0375"
                           xFract="0.00444313"
                           y3="6.3139"
                           yFract="0.74809242"
                           z3="8.46215"
                           zFract="0.38083483"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00907"
                           xFract="0.00107464"
                           y3="6.33549"
                           yFract="0.75065047"
                           z3="4.25697"
                           zFract="0.19158281"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23041"
                           xFract="0.50123341"
                           y3="6.3760"
                           yFract="0.75545024"
                           z3="8.6328"
                           zFract="0.38851485"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07928"
                           xFract="0.24636019"
                           y3="8.43184"
                           yFract="0.99903318"
                           z3="4.24373"
                           zFract="0.19098695"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00981"
                           xFract="-0.00116232"
                           y3="2.09275"
                           yFract="0.24795616"
                           z3="8.65045"
                           zFract="0.38930918"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00549"
                           xFract="0.00065047"
                           y3="2.10009"
                           yFract="0.24882583"
                           z3="4.17991"
                           zFract="0.18811476"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.42965"
                           xFract="0.76180687"
                           y3="4.19369"
                           yFract="0.4968827"
                           z3="8.62697"
                           zFract="0.38825248"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2093"
                           xFract="0.49873223"
                           y3="2.07422"
                           yFract="0.24576066"
                           z3="4.23571"
                           zFract="0.19062601"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31807"
                           xFract="0.74858649"
                           y3="6.27513"
                           yFract="0.74349882"
                           z3="6.41718"
                           zFract="0.28880198"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06908"
                           xFract="0.24515166"
                           y3="2.15337"
                           yFract="0.25513863"
                           z3="6.42729"
                           zFract="0.28925698"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14917"
                           xFract="0.254641"
                           y3="6.25917"
                           yFract="0.74160782"
                           z3="6.44326"
                           zFract="0.2899757"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02963"
                           xFract="0.00351066"
                           y3="4.17352"
                           yFract="0.49449289"
                           z3="6.38496"
                           zFract="0.28735194"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34364"
                           xFract="0.75161611"
                           y3="-0.01413"
                           yFract="-0.00167417"
                           z3="8.49411"
                           zFract="0.38227318"/>
                     <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="8.42959"
                           xFract="0.99876659"
                           y3="2.06852"
                           yFract="0.24508531"
                           z3="6.1924"
                           zFract="0.27868587"/>
                     <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="2.11575"
                           xFract="0.25068128"
                           y3="8.42506"
                           yFract="0.99822986"
                           z3="6.35831"
                           zFract="0.28615257"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.41048"
                           xFract="0.99650237"
                           y3="8.4148"
                           yFract="0.99701422"
                           z3="4.21185"
                           zFract="0.18955221"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08805"
                           xFract="0.01043246"
                           y3="-0.01912"
                           yFract="-0.0022654"
                           z3="8.48377"
                           zFract="0.38180783"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26025711"
                           y3="2.26594"
                           yFract="0.2684763"
                           z3="4.20495"
                           zFract="0.18924167"/>
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                           xFract="0.24329502"
                           y3="2.20743"
                           yFract="0.26154384"
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                           zFract="0.38418677"/>
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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="0.50223697"
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                           yFract="0.25272986"
                           z3="6.44377"
                           zFract="0.28999865"/>
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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="0.74812322"
                           y3="0.00602"
                           yFract="0.00071327"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49861019"
                           y3="8.32035"
                           yFract="0.98582346"
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                           zFract="0.19097075"/>
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                           xFract="0.49127251"
                           y3="0.04909"
                           yFract="0.00581635"
                           z3="8.47856"
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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="6.22758"
                           xFract="0.73786493"
                           y3="2.07517"
                           yFract="0.24587322"
                           z3="4.27367"
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                     <atom elementType="O"
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                           x3="6.34701"
                           xFract="0.7520154"
                           y3="2.10366"
                           yFract="0.24924882"
                           z3="8.53229"
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                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01915"
                           xFract="0.00226896"
                           y3="6.35259"
                           yFract="0.75267654"
                           z3="6.37839"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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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="0.7500"
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                           yFract="0.0000"
                           z3="0.0000"
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                           y3="8.39178"
                           yFract="0.99428673"
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                           yFract="0.24882227"
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                           y3="4.19364"
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                           xFract="0.0000"
                           y3="4.2200"
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                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.08575"
                           xFract="0.4840936"
                           y3="4.19717"
                           yFract="0.49729502"
                           z3="10.1351"
                           zFract="0.45612511"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1313"
                           xFract="0.2525237"
                           y3="4.22661"
                           yFract="0.50078318"
                           z3="4.14849"
                           zFract="0.18670072"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.05953"
                           xFract="0.24402014"
                           y3="4.17907"
                           yFract="0.49515047"
                           z3="8.74931"
                           zFract="0.39375833"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23835"
                           xFract="0.50217417"
                           y3="4.22839"
                           yFract="0.50099408"
                           z3="6.2081"
                           zFract="0.27939244"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32573"
                           xFract="0.74949408"
                           y3="8.43082"
                           yFract="0.99891232"
                           z3="4.23055"
                           zFract="0.19039379"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23052"
                           xFract="0.50124645"
                           y3="6.31038"
                           yFract="0.74767536"
                           z3="4.19531"
                           zFract="0.18880783"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0041"
                           xFract="0.00048578"
                           y3="0.00922"
                           yFract="0.00109242"
                           z3="6.37716"
                           zFract="0.2870009"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11992"
                           xFract="0.25117536"
                           y3="-0.00614"
                           yFract="-0.00072749"
                           z3="8.46703"
                           zFract="0.38105446"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2032"
                           xFract="0.49800948"
                           y3="2.08464"
                           yFract="0.24699526"
                           z3="8.50258"
                           zFract="0.38265437"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36492"
                           xFract="0.75413744"
                           y3="2.12072"
                           yFract="0.25127014"
                           z3="6.38821"
                           zFract="0.2874982"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3705"
                           xFract="0.75479858"
                           y3="4.19816"
                           yFract="0.49741232"
                           z3="4.21418"
                           zFract="0.18965707"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21321"
                           xFract="0.4991955"
                           y3="8.39209"
                           yFract="0.99432346"
                           z3="6.36585"
                           zFract="0.2864919"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0380"
                           xFract="0.00450237"
                           y3="6.31374"
                           yFract="0.74807346"
                           z3="8.46276"
                           zFract="0.38086229"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00945"
                           xFract="0.00111967"
                           y3="6.33542"
                           yFract="0.75064218"
                           z3="4.25713"
                           zFract="0.19159001"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23105"
                           xFract="0.50130924"
                           y3="6.37458"
                           yFract="0.75528199"
                           z3="8.63282"
                           zFract="0.38851575"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07923"
                           xFract="0.24635427"
                           y3="8.43133"
                           yFract="0.99897275"
                           z3="4.24372"
                           zFract="0.1909865"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01093"
                           xFract="-0.00129502"
                           y3="2.0926"
                           yFract="0.24793839"
                           z3="8.65064"
                           zFract="0.38931773"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00493"
                           xFract="0.00058412"
                           y3="2.09966"
                           yFract="0.24877488"
                           z3="4.17947"
                           zFract="0.18809496"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.42881"
                           xFract="0.76170735"
                           y3="4.19389"
                           yFract="0.4969064"
                           z3="8.62829"
                           zFract="0.38831188"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2101"
                           xFract="0.49882701"
                           y3="2.07393"
                           yFract="0.2457263"
                           z3="4.23601"
                           zFract="0.19063951"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31857"
                           xFract="0.74864573"
                           y3="6.27424"
                           yFract="0.74339336"
                           z3="6.41779"
                           zFract="0.28882943"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06874"
                           xFract="0.24511137"
                           y3="2.15323"
                           yFract="0.25512204"
                           z3="6.42653"
                           zFract="0.28922277"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14915"
                           xFract="0.25463863"
                           y3="6.25875"
                           yFract="0.74155806"
                           z3="6.44456"
                           zFract="0.2900342"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02951"
                           xFract="0.00349645"
                           y3="4.17334"
                           yFract="0.49447156"
                           z3="6.38464"
                           zFract="0.28733753"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34318"
                           xFract="0.75156161"
                           y3="-0.01449"
                           yFract="-0.00171682"
                           z3="8.49526"
                           zFract="0.38232493"/>
                     <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="8.42983"
                           xFract="0.99879502"
                           y3="2.06845"
                           yFract="0.24507701"
                           z3="6.19197"
                           zFract="0.27866652"/>
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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="2.11591"
                           xFract="0.25070024"
                           y3="8.42452"
                           yFract="0.99816588"
                           z3="6.35905"
                           zFract="0.28618587"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.41062"
                           xFract="0.99651896"
                           y3="8.41457"
                           yFract="0.99698697"
                           z3="4.21224"
                           zFract="0.18956976"/>
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                           x3="0.08697"
                           xFract="0.0103045"
                           y3="-0.02019"
                           yFract="-0.00239218"
                           z3="8.48389"
                           zFract="0.38181323"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1970"
                           xFract="0.26030806"
                           y3="2.26654"
                           yFract="0.26854739"
                           z3="4.20488"
                           zFract="0.18923852"/>
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                           x3="2.05253"
                           xFract="0.24319076"
                           y3="2.20644"
                           yFract="0.26142654"
                           z3="8.53669"
                           zFract="0.38418947"/>
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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="4.23922"
                           xFract="0.50227725"
                           y3="2.13256"
                           yFract="0.25267299"
                           z3="6.44505"
                           zFract="0.29005626"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.7481327"
                           y3="0.00568"
                           yFract="0.00067299"
                           z3="6.34793"
                           zFract="0.28568542"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.08519"
                           xFract="0.48402725"
                           y3="4.1966"
                           yFract="0.49722749"
                           z3="10.13621"
                           zFract="0.45617507"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13134"
                           xFract="0.25252844"
                           y3="4.22631"
                           yFract="0.50074763"
                           z3="4.14826"
                           zFract="0.18669037"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.05976"
                           xFract="0.24404739"
                           y3="4.17888"
                           yFract="0.49512796"
                           z3="8.7502"
                           zFract="0.39379838"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23878"
                           xFract="0.50222512"
                           y3="4.22842"
                           yFract="0.50099763"
                           z3="6.20817"
                           zFract="0.27939559"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32566"
                           xFract="0.74948578"
                           y3="8.43067"
                           yFract="0.99889455"
                           z3="4.23086"
                           zFract="0.19040774"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23078"
                           xFract="0.50127725"
                           y3="6.31059"
                           yFract="0.74770024"
                           z3="4.19568"
                           zFract="0.18882448"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00419"
                           xFract="0.00049645"
                           y3="0.0092"
                           yFract="0.00109005"
                           z3="6.37751"
                           zFract="0.28701665"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11971"
                           xFract="0.25115047"
                           y3="-0.00628"
                           yFract="-0.00074408"
                           z3="8.46714"
                           zFract="0.38105941"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20284"
                           xFract="0.49796682"
                           y3="2.0847"
                           yFract="0.24700237"
                           z3="8.50289"
                           zFract="0.38266832"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36487"
                           xFract="0.75413152"
                           y3="2.12105"
                           yFract="0.25130924"
                           z3="6.38847"
                           zFract="0.2875099"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37054"
                           xFract="0.75480332"
                           y3="4.19815"
                           yFract="0.49741114"
                           z3="4.21434"
                           zFract="0.18966427"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21307"
                           xFract="0.49917891"
                           y3="8.39224"
                           yFract="0.99434123"
                           z3="6.36586"
                           zFract="0.28649235"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0382"
                           xFract="0.00452607"
                           y3="6.31361"
                           yFract="0.74805806"
                           z3="8.46297"
                           zFract="0.38087174"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00963"
                           xFract="0.001141"
                           y3="6.33542"
                           yFract="0.75064218"
                           z3="4.25716"
                           zFract="0.19159136"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23124"
                           xFract="0.50133175"
                           y3="6.37409"
                           yFract="0.75522393"
                           z3="8.63278"
                           zFract="0.38851395"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07917"
                           xFract="0.24634716"
                           y3="8.43113"
                           yFract="0.99894905"
                           z3="4.24371"
                           zFract="0.19098605"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01134"
                           xFract="-0.0013436"
                           y3="2.09254"
                           yFract="0.24793128"
                           z3="8.65077"
                           zFract="0.38932358"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00469"
                           xFract="0.00055569"
                           y3="2.09949"
                           yFract="0.24875474"
                           z3="4.1793"
                           zFract="0.18808731"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.42852"
                           xFract="0.76167299"
                           y3="4.19401"
                           yFract="0.49692062"
                           z3="8.62873"
                           zFract="0.38833168"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21043"
                           xFract="0.49886611"
                           y3="2.07374"
                           yFract="0.24570379"
                           z3="4.23611"
                           zFract="0.19064401"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31878"
                           xFract="0.74867062"
                           y3="6.2739"
                           yFract="0.74335308"
                           z3="6.4180"
                           zFract="0.28883888"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06858"
                           xFract="0.24509242"
                           y3="2.15316"
                           yFract="0.25511374"
                           z3="6.42623"
                           zFract="0.28920927"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14913"
                           xFract="0.25463626"
                           y3="6.25859"
                           yFract="0.7415391"
                           z3="6.44509"
                           zFract="0.29005806"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02946"
                           xFract="0.00349052"
                           y3="4.17329"
                           yFract="0.49446564"
                           z3="6.38456"
                           zFract="0.28733393"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34305"
                           xFract="0.75154621"
                           y3="-0.01461"
                           yFract="-0.00173104"
                           z3="8.49575"
                           zFract="0.38234698"/>
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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="8.42992"
                           xFract="0.99880569"
                           y3="2.06844"
                           yFract="0.24507583"
                           z3="6.19186"
                           zFract="0.27866157"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25070616"
                           y3="8.42429"
                           yFract="0.99813863"
                           z3="6.35936"
                           zFract="0.28619982"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.9965237"
                           y3="8.41451"
                           yFract="0.99697986"
                           z3="4.21241"
                           zFract="0.18957741"/>
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                           xFract="0.01025474"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.85">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.48392773"
                           y3="4.19574"
                           yFract="0.49712559"
                           z3="10.13789"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1314"
                           xFract="0.25253555"
                           y3="4.22587"
                           yFract="0.5006955"
                           z3="4.14792"
                           zFract="0.18667507"/>
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                           x3="2.06012"
                           xFract="0.24409005"
                           y3="4.1786"
                           yFract="0.49509479"
                           z3="8.75153"
                           zFract="0.39385824"/>
                     <atom elementType="Ni"
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                           x3="4.23942"
                           xFract="0.50230095"
                           y3="4.22847"
                           yFract="0.50100355"
                           z3="6.20827"
                           zFract="0.27940009"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32556"
                           xFract="0.74947393"
                           y3="8.43044"
                           yFract="0.9988673"
                           z3="4.23134"
                           zFract="0.19042934"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23118"
                           xFract="0.50132464"
                           y3="6.31091"
                           yFract="0.74773815"
                           z3="4.19622"
                           zFract="0.18884878"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00433"
                           xFract="0.00051303"
                           y3="0.00917"
                           yFract="0.00108649"
                           z3="6.37803"
                           zFract="0.28704005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1194"
                           xFract="0.25111374"
                           y3="-0.00649"
                           yFract="-0.00076896"
                           z3="8.46731"
                           zFract="0.38106706"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20231"
                           xFract="0.49790403"
                           y3="2.08479"
                           yFract="0.24701303"
                           z3="8.50337"
                           zFract="0.38268992"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36479"
                           xFract="0.75412204"
                           y3="2.12153"
                           yFract="0.25136611"
                           z3="6.38886"
                           zFract="0.28752745"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37059"
                           xFract="0.75480924"
                           y3="4.19812"
                           yFract="0.49740758"
                           z3="4.21459"
                           zFract="0.18967552"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21287"
                           xFract="0.49915521"
                           y3="8.39248"
                           yFract="0.99436967"
                           z3="6.36588"
                           zFract="0.28649325"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03849"
                           xFract="0.00456043"
                           y3="6.31343"
                           yFract="0.74803673"
                           z3="8.46329"
                           zFract="0.38088614"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="0.00989"
                           xFract="0.0011718"
                           y3="6.33543"
                           yFract="0.75064336"
                           z3="4.25721"
                           zFract="0.19159361"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.23153"
                           xFract="0.50136611"
                           y3="6.37337"
                           yFract="0.75513863"
                           z3="8.63273"
                           zFract="0.3885117"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.07908"
                           xFract="0.24633649"
                           y3="8.43083"
                           yFract="0.99891351"
                           z3="4.24369"
                           zFract="0.19098515"/>
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                           id="a28"
                           x3="-0.01196"
                           xFract="-0.00141706"
                           y3="2.09244"
                           yFract="0.24791943"
                           z3="8.65096"
                           zFract="0.38933213"/>
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                           id="a29"
                           x3="0.00434"
                           xFract="0.00051422"
                           y3="2.09925"
                           yFract="0.2487263"
                           z3="4.17904"
                           zFract="0.18807561"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.4281"
                           xFract="0.76162322"
                           y3="4.1942"
                           yFract="0.49694313"
                           z3="8.62941"
                           zFract="0.38836229"/>
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                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49892417"
                           y3="2.07345"
                           yFract="0.24566943"
                           z3="4.23627"
                           zFract="0.19065122"/>
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                           id="a36"
                           x3="6.31909"
                           xFract="0.74870735"
                           y3="6.27339"
                           yFract="0.74329265"
                           z3="6.41832"
                           zFract="0.28885329"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24506398"
                           y3="2.15306"
                           yFract="0.2551019"
                           z3="6.42578"
                           zFract="0.28918902"/>
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                           xFract="0.25463152"
                           y3="6.25836"
                           yFract="0.74151185"
                           z3="6.44588"
                           zFract="0.29009361"/>
                     <atom elementType="Zn"
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                           xFract="0.00348341"
                           y3="4.17321"
                           yFract="0.49445616"
                           z3="6.38443"
                           zFract="0.28732808"/>
                     <atom elementType="Zn"
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                           x3="6.34286"
                           xFract="0.7515237"
                           y3="-0.01478"
                           yFract="-0.00175118"
                           z3="8.49648"
                           zFract="0.38237984"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99882109"
                           y3="2.06842"
                           yFract="0.24507346"
                           z3="6.1917"
                           zFract="0.27865437"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11604"
                           xFract="0.25071564"
                           y3="8.42393"
                           yFract="0.99809597"
                           z3="6.35982"
                           zFract="0.28622052"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99653199"
                           y3="8.41442"
                           yFract="0.99696919"
                           z3="4.21266"
                           zFract="0.18958866"/>
                     <atom elementType="O"
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                           xFract="0.01018009"
                           y3="-0.0215"
                           yFract="-0.00254739"
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                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" 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="4.08335"
                           xFract="0.48380924"
                           y3="4.19472"
                           yFract="0.49700474"
                           z3="10.1399"
                           zFract="0.45634113"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13148"
                           xFract="0.25254502"
                           y3="4.22534"
                           yFract="0.5006327"
                           z3="4.14751"
                           zFract="0.18665662"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.06054"
                           xFract="0.24413981"
                           y3="4.17827"
                           yFract="0.49505569"
                           z3="8.75312"
                           zFract="0.39392979"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.24019"
                           xFract="0.50239218"
                           y3="4.22852"
                           yFract="0.50100948"
                           z3="6.2084"
                           zFract="0.27940594"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32544"
                           xFract="0.74945972"
                           y3="8.43016"
                           yFract="0.99883412"
                           z3="4.23191"
                           zFract="0.190455"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23164"
                           xFract="0.50137915"
                           y3="6.31129"
                           yFract="0.74778318"
                           z3="4.19687"
                           zFract="0.18887804"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0045"
                           xFract="0.00053318"
                           y3="0.00914"
                           yFract="0.00108294"
                           z3="6.37865"
                           zFract="0.28706796"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11902"
                           xFract="0.25106872"
                           y3="-0.00675"
                           yFract="-0.00079976"
                           z3="8.46752"
                           zFract="0.38107651"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20167"
                           xFract="0.4978282"
                           y3="2.0849"
                           yFract="0.24702607"
                           z3="8.50394"
                           zFract="0.38271557"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36469"
                           xFract="0.75411019"
                           y3="2.12212"
                           yFract="0.25143602"
                           z3="6.38933"
                           zFract="0.2875486"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37066"
                           xFract="0.75481754"
                           y3="4.19809"
                           yFract="0.49740403"
                           z3="4.21488"
                           zFract="0.18968857"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21262"
                           xFract="0.49912559"
                           y3="8.39275"
                           yFract="0.99440166"
                           z3="6.3659"
                           zFract="0.28649415"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03885"
                           xFract="0.00460308"
                           y3="6.3132"
                           yFract="0.74800948"
                           z3="8.46367"
                           zFract="0.38090324"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01021"
                           xFract="0.00120972"
                           y3="6.33543"
                           yFract="0.75064336"
                           z3="4.25726"
                           zFract="0.19159586"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23186"
                           xFract="0.50140521"
                           y3="6.3725"
                           yFract="0.75503555"
                           z3="8.63267"
                           zFract="0.388509"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07897"
                           xFract="0.24632346"
                           y3="8.43047"
                           yFract="0.99887085"
                           z3="4.24367"
                           zFract="0.19098425"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0127"
                           xFract="-0.00150474"
                           y3="2.09233"
                           yFract="0.2479064"
                           z3="8.6512"
                           zFract="0.38934293"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00391"
                           xFract="0.00046327"
                           y3="2.09896"
                           yFract="0.24869194"
                           z3="4.17873"
                           zFract="0.18806166"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.42759"
                           xFract="0.7615628"
                           y3="4.19443"
                           yFract="0.49697038"
                           z3="8.63022"
                           zFract="0.38839874"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21152"
                           xFract="0.49899526"
                           y3="2.0731"
                           yFract="0.24562796"
                           z3="4.23645"
                           zFract="0.19065932"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31946"
                           xFract="0.74875118"
                           y3="6.27278"
                           yFract="0.74322038"
                           z3="6.41871"
                           zFract="0.28887084"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06804"
                           xFract="0.24502844"
                           y3="2.15295"
                           yFract="0.25508886"
                           z3="6.42524"
                           zFract="0.28916472"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14905"
                           xFract="0.25462678"
                           y3="6.25808"
                           yFract="0.74147867"
                           z3="6.44683"
                           zFract="0.29013636"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02932"
                           xFract="0.00347393"
                           y3="4.17313"
                           yFract="0.49444668"
                           z3="6.38429"
                           zFract="0.28732178"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34263"
                           xFract="0.75149645"
                           y3="-0.01499"
                           yFract="-0.00177607"
                           z3="8.49736"
                           zFract="0.38241944"/>
                     <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="8.43022"
                           xFract="0.99884123"
                           y3="2.0684"
                           yFract="0.24507109"
                           z3="6.1915"
                           zFract="0.27864536"/>
                     <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="2.11613"
                           xFract="0.2507263"
                           y3="8.4235"
                           yFract="0.99804502"
                           z3="6.36038"
                           zFract="0.28624572"/>
                     <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="8.41081"
                           xFract="0.99654147"
                           y3="8.41431"
                           yFract="0.99695616"
                           z3="4.21297"
                           zFract="0.18960261"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08516"
                           xFract="0.01009005"
                           y3="-0.02244"
                           yFract="-0.00265877"
                           z3="8.48418"
                           zFract="0.38182628"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.19798"
                           xFract="0.26042417"
                           y3="2.26731"
                           yFract="0.26863863"
                           z3="4.2052"
                           zFract="0.18925293"/>
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                           xFract="0.24305569"
                           y3="2.20456"
                           yFract="0.26120379"
                           z3="8.53696"
                           zFract="0.38420162"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50236493"
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                           yFract="0.25253199"
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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="0.75197038"
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                           xFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.25971564"
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                           yFract="0.49965284"
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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">
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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="0.48386848"
                           y3="4.19523"
                           yFract="0.49706517"
                           z3="10.1389"
                           zFract="0.45629613"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.13144"
                           xFract="0.25254028"
                           y3="4.2256"
                           yFract="0.50066351"
                           z3="4.14771"
                           zFract="0.18666562"/>
                     <atom elementType="Ni"
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                           x3="2.06033"
                           xFract="0.24411493"
                           y3="4.17844"
                           yFract="0.49507583"
                           z3="8.75232"
                           zFract="0.39389379"/>
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                           x3="4.2398"
                           xFract="0.50234597"
                           y3="4.22849"
                           yFract="0.50100592"
                           z3="6.20833"
                           zFract="0.27940279"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.74946682"
                           y3="8.4303"
                           yFract="0.99885071"
                           z3="4.23162"
                           zFract="0.19044194"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23141"
                           xFract="0.5013519"
                           y3="6.3111"
                           yFract="0.74776066"
                           z3="4.19655"
                           zFract="0.18886364"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00441"
                           xFract="0.00052251"
                           y3="0.00916"
                           yFract="0.00108531"
                           z3="6.37834"
                           zFract="0.28705401"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11921"
                           xFract="0.25109123"
                           y3="-0.00662"
                           yFract="-0.00078436"
                           z3="8.46741"
                           zFract="0.38107156"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20199"
                           xFract="0.49786611"
                           y3="2.08485"
                           yFract="0.24702014"
                           z3="8.50365"
                           zFract="0.38270252"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36474"
                           xFract="0.75411611"
                           y3="2.12182"
                           yFract="0.25140047"
                           z3="6.38909"
                           zFract="0.2875378"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37063"
                           xFract="0.75481398"
                           y3="4.19811"
                           yFract="0.4974064"
                           z3="4.21473"
                           zFract="0.18968182"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21275"
                           xFract="0.499141"
                           y3="8.39261"
                           yFract="0.99438507"
                           z3="6.36589"
                           zFract="0.2864937"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.03867"
                           xFract="0.00458175"
                           y3="6.31331"
                           yFract="0.74802251"
                           z3="8.46348"
                           zFract="0.38089469"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01005"
                           xFract="0.00119076"
                           y3="6.33543"
                           yFract="0.75064336"
                           z3="4.25724"
                           zFract="0.19159496"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.50138507"
                           y3="6.37293"
                           yFract="0.75508649"
                           z3="8.6327"
                           zFract="0.38851035"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.07903"
                           xFract="0.24633057"
                           y3="8.43065"
                           yFract="0.99889218"
                           z3="4.24368"
                           zFract="0.1909847"/>
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                           id="a28"
                           x3="-0.01233"
                           xFract="-0.0014609"
                           y3="2.09239"
                           yFract="0.24791351"
                           z3="8.65108"
                           zFract="0.38933753"/>
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                           id="a29"
                           x3="0.00412"
                           xFract="0.00048815"
                           y3="2.09911"
                           yFract="0.24870972"
                           z3="4.17889"
                           zFract="0.18806886"/>
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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="6.42784"
                           xFract="0.76159242"
                           y3="4.19431"
                           yFract="0.49695616"
                           z3="8.62981"
                           zFract="0.38838029"/>
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                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49895972"
                           y3="2.07327"
                           yFract="0.2456481"
                           z3="4.23636"
                           zFract="0.19065527"/>
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                           xFract="0.74872986"
                           y3="6.27308"
                           yFract="0.74325592"
                           z3="6.41852"
                           zFract="0.28886229"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24504621"
                           y3="2.1530"
                           yFract="0.25509479"
                           z3="6.42551"
                           zFract="0.28917687"/>
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                           x3="2.14907"
                           xFract="0.25462915"
                           y3="6.25822"
                           yFract="0.74149526"
                           z3="6.44636"
                           zFract="0.29011521"/>
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                           xFract="0.00347867"
                           y3="4.17317"
                           yFract="0.49445142"
                           z3="6.38436"
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                     <bond atomRefs2="a17 a45" order="S"/>
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                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
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                     <bond atomRefs2="a25 a81" order="S"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
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                     <bond atomRefs2="a31 a61" order="S"/>
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                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
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                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" 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.90">
                  <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="4.08401"
                           xFract="0.48388744"
                           y3="4.19539"
                           yFract="0.49708412"
                           z3="10.13859"
                           zFract="0.45628218"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13143"
                           xFract="0.2525391"
                           y3="4.22569"
                           yFract="0.50067417"
                           z3="4.14778"
                           zFract="0.18666877"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.06026"
                           xFract="0.24410664"
                           y3="4.17849"
                           yFract="0.49508175"
                           z3="8.75208"
                           zFract="0.39388299"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23969"
                           xFract="0.50233294"
                           y3="4.22849"
                           yFract="0.50100592"
                           z3="6.20831"
                           zFract="0.27940189"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32552"
                           xFract="0.74946919"
                           y3="8.43034"
                           yFract="0.99885545"
                           z3="4.23153"
                           zFract="0.19043789"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23134"
                           xFract="0.5013436"
                           y3="6.31104"
                           yFract="0.74775355"
                           z3="4.19645"
                           zFract="0.18885914"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00439"
                           xFract="0.00052014"
                           y3="0.00916"
                           yFract="0.00108531"
                           z3="6.37824"
                           zFract="0.2870495"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11927"
                           xFract="0.25109834"
                           y3="-0.00658"
                           yFract="-0.00077962"
                           z3="8.46738"
                           zFract="0.38107021"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20209"
                           xFract="0.49787796"
                           y3="2.08483"
                           yFract="0.24701777"
                           z3="8.50356"
                           zFract="0.38269847"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36476"
                           xFract="0.75411848"
                           y3="2.12173"
                           yFract="0.25138981"
                           z3="6.38902"
                           zFract="0.28753465"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37062"
                           xFract="0.7548128"
                           y3="4.19811"
                           yFract="0.4974064"
                           z3="4.21469"
                           zFract="0.18968002"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21279"
                           xFract="0.49914573"
                           y3="8.39257"
                           yFract="0.99438033"
                           z3="6.36589"
                           zFract="0.2864937"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03862"
                           xFract="0.00457583"
                           y3="6.31335"
                           yFract="0.74802725"
                           z3="8.46342"
                           zFract="0.38089199"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01001"
                           xFract="0.00118602"
                           y3="6.33543"
                           yFract="0.75064336"
                           z3="4.25723"
                           zFract="0.19159451"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23164"
                           xFract="0.50137915"
                           y3="6.37306"
                           yFract="0.7551019"
                           z3="8.63271"
                           zFract="0.3885108"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07904"
                           xFract="0.24633175"
                           y3="8.4307"
                           yFract="0.9988981"
                           z3="4.24369"
                           zFract="0.19098515"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01222"
                           xFract="-0.00144787"
                           y3="2.09241"
                           yFract="0.24791588"
                           z3="8.65104"
                           zFract="0.38933573"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00419"
                           xFract="0.00049645"
                           y3="2.09915"
                           yFract="0.24871445"
                           z3="4.17894"
                           zFract="0.18807111"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.42792"
                           xFract="0.7616019"
                           y3="4.19428"
                           yFract="0.49695261"
                           z3="8.62969"
                           zFract="0.38837489"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21113"
                           xFract="0.49894905"
                           y3="2.07332"
                           yFract="0.24565403"
                           z3="4.23633"
                           zFract="0.19065392"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31922"
                           xFract="0.74872275"
                           y3="6.27318"
                           yFract="0.74326777"
                           z3="6.41846"
                           zFract="0.28885959"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06824"
                           xFract="0.24505213"
                           y3="2.15302"
                           yFract="0.25509716"
                           z3="6.42559"
                           zFract="0.28918047"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14908"
                           xFract="0.25463033"
                           y3="6.25826"
                           yFract="0.7415"
                           z3="6.44621"
                           zFract="0.29010846"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02937"
                           xFract="0.00347986"
                           y3="4.17318"
                           yFract="0.49445261"
                           z3="6.38438"
                           zFract="0.28732583"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34278"
                           xFract="0.75151422"
                           y3="-0.01485"
                           yFract="-0.00175948"
                           z3="8.49679"
                           zFract="0.38239379"/>
                     <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="8.43011"
                           xFract="0.9988282"
                           y3="2.06841"
                           yFract="0.24507227"
                           z3="6.19163"
                           zFract="0.27865122"/>
                     <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="2.11607"
                           xFract="0.25071919"
                           y3="8.42378"
                           yFract="0.9980782"
                           z3="6.36001"
                           zFract="0.28622907"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="8.41075"
                           xFract="0.99653436"
                           y3="8.41438"
                           yFract="0.99696445"
                           z3="4.21277"
                           zFract="0.18959361"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08566"
                           xFract="0.01014929"
                           y3="-0.02183"
                           yFract="-0.00258649"
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                           zFract="0.38182268"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26039218"
                           y3="2.2671"
                           yFract="0.26861374"
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                           zFract="0.18924887"/>
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                           xFract="0.24309242"
                           y3="2.20508"
                           yFract="0.2612654"
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50234123"
                           y3="2.1317"
                           yFract="0.25257109"
                           z3="6.44662"
                           zFract="0.29012691"/>
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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="0.74815758"
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                           yFract="0.00062322"
                           z3="6.34793"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49860427"
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                           yFract="0.9860545"
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                           xFract="0.49137915"
                           y3="0.04593"
                           yFract="0.00544194"
                           z3="8.47967"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.73790047"
                           y3="2.07414"
                           yFract="0.24575118"
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                     <atom elementType="O"
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                           x3="6.34672"
                           xFract="0.75198104"
                           y3="2.10438"
                           yFract="0.24933412"
                           z3="8.53218"
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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="0.00228436"
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                           yFract="0.75280569"
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                           zFract="0.28711656"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.91">
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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="0.99885308"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="2.12178"
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                           yFract="0.4974064"
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                           y3="8.39259"
                           yFract="0.9943827"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           y3="8.43068"
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                           yFract="0.24791469"
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                           y3="2.09913"
                           yFract="0.24871209"
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                           zFract="0.18806976"/>
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                           z3="0.0000"
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                           yFract="0.49695498"
                           z3="8.62975"
                           zFract="0.38837759"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
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                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
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                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
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                     <bond atomRefs2="a40 a65" order="S"/>
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                     <bond atomRefs2="a41 a55" 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.93">
                  <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="4.08357"
                           xFract="0.48383531"
                           y3="4.19483"
                           yFract="0.49701777"
                           z3="10.13813"
                           zFract="0.45626148"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13153"
                           xFract="0.25255095"
                           y3="4.22642"
                           yFract="0.50076066"
                           z3="4.14829"
                           zFract="0.18669172"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.0593"
                           xFract="0.24399289"
                           y3="4.17811"
                           yFract="0.49503673"
                           z3="8.75218"
                           zFract="0.39388749"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23932"
                           xFract="0.5022891"
                           y3="4.22834"
                           yFract="0.50098815"
                           z3="6.20835"
                           zFract="0.27940369"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32566"
                           xFract="0.74948578"
                           y3="8.43022"
                           yFract="0.99884123"
                           z3="4.23153"
                           zFract="0.19043789"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2308"
                           xFract="0.50127962"
                           y3="6.31077"
                           yFract="0.74772156"
                           z3="4.19629"
                           zFract="0.18885194"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00422"
                           xFract="0.0005"
                           y3="0.00918"
                           yFract="0.00108768"
                           z3="6.37823"
                           zFract="0.28704905"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11943"
                           xFract="0.2511173"
                           y3="-0.00645"
                           yFract="-0.00076422"
                           z3="8.46755"
                           zFract="0.38107786"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20198"
                           xFract="0.49786493"
                           y3="2.08444"
                           yFract="0.24697156"
                           z3="8.50361"
                           zFract="0.38270072"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36478"
                           xFract="0.75412085"
                           y3="2.12135"
                           yFract="0.25134479"
                           z3="6.38914"
                           zFract="0.28754005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3706"
                           xFract="0.75481043"
                           y3="4.19815"
                           yFract="0.49741114"
                           z3="4.21444"
                           zFract="0.18966877"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21297"
                           xFract="0.49916706"
                           y3="8.39263"
                           yFract="0.99438744"
                           z3="6.36609"
                           zFract="0.2865027"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03857"
                           xFract="0.00456991"
                           y3="6.3130"
                           yFract="0.74798578"
                           z3="8.4635"
                           zFract="0.38089559"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01009"
                           xFract="0.0011955"
                           y3="6.33559"
                           yFract="0.75066232"
                           z3="4.25724"
                           zFract="0.19159496"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23162"
                           xFract="0.50137678"
                           y3="6.37296"
                           yFract="0.75509005"
                           z3="8.63269"
                           zFract="0.3885099"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07899"
                           xFract="0.24632583"
                           y3="8.43065"
                           yFract="0.99889218"
                           z3="4.24374"
                           zFract="0.1909874"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01214"
                           xFract="-0.00143839"
                           y3="2.09243"
                           yFract="0.24791825"
                           z3="8.65115"
                           zFract="0.38934068"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00422"
                           xFract="0.0005"
                           y3="2.0992"
                           yFract="0.24872038"
                           z3="4.17899"
                           zFract="0.18807336"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.42789"
                           xFract="0.76159834"
                           y3="4.1943"
                           yFract="0.49695498"
                           z3="8.62984"
                           zFract="0.38838164"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21104"
                           xFract="0.49893839"
                           y3="2.07322"
                           yFract="0.24564218"
                           z3="4.23633"
                           zFract="0.19065392"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31936"
                           xFract="0.74873934"
                           y3="6.27333"
                           yFract="0.74328555"
                           z3="6.41858"
                           zFract="0.28886499"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06827"
                           xFract="0.24505569"
                           y3="2.15303"
                           yFract="0.25509834"
                           z3="6.42563"
                           zFract="0.28918227"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14924"
                           xFract="0.25464929"
                           y3="6.25807"
                           yFract="0.74147749"
                           z3="6.44628"
                           zFract="0.29011161"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02955"
                           xFract="0.00350118"
                           y3="4.17321"
                           yFract="0.49445616"
                           z3="6.38463"
                           zFract="0.28733708"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3427"
                           xFract="0.75150474"
                           y3="-0.01495"
                           yFract="-0.00177133"
                           z3="8.49682"
                           zFract="0.38239514"/>
                     <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="8.42996"
                           xFract="0.99881043"
                           y3="2.06841"
                           yFract="0.24507227"
                           z3="6.19171"
                           zFract="0.27865482"/>
                     <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="2.11601"
                           xFract="0.25071209"
                           y3="8.42364"
                           yFract="0.99806161"
                           z3="6.36011"
                           zFract="0.28623357"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="8.41075"
                           xFract="0.99653436"
                           y3="8.41429"
                           yFract="0.99695379"
                           z3="4.21276"
                           zFract="0.18959316"/>
                     <atom elementType="O"
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                           x3="0.08557"
                           xFract="0.01013863"
                           y3="-0.02202"
                           yFract="-0.002609"
                           z3="8.48432"
                           zFract="0.38183258"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.19785"
                           xFract="0.26040877"
                           y3="2.26673"
                           yFract="0.26856991"
                           z3="4.20525"
                           zFract="0.18925518"/>
                     <atom elementType="O"
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                           xFract="0.24309005"
                           y3="2.20493"
                           yFract="0.26124763"
                           z3="8.53693"
                           zFract="0.38420027"/>
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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="4.23974"
                           xFract="0.50233886"
                           y3="2.13166"
                           yFract="0.25256635"
                           z3="6.44659"
                           zFract="0.29012556"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7481718"
                           y3="0.00527"
                           yFract="0.00062441"
                           z3="6.34798"
                           zFract="0.28568767"/>
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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 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" 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.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.08336"
                           xFract="0.48381043"
                           y3="4.19459"
                           yFract="0.49698934"
                           z3="10.13863"
                           zFract="0.45628398"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13159"
                           xFract="0.25255806"
                           y3="4.22685"
                           yFract="0.50081161"
                           z3="4.14864"
                           zFract="0.18670747"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.05877"
                           xFract="0.24393009"
                           y3="4.17786"
                           yFract="0.49500711"
                           z3="8.75226"
                           zFract="0.39389109"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23909"
                           xFract="0.50226185"
                           y3="4.22825"
                           yFract="0.50097749"
                           z3="6.20836"
                           zFract="0.27940414"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32574"
                           xFract="0.74949526"
                           y3="8.43014"
                           yFract="0.99883175"
                           z3="4.23149"
                           zFract="0.19043609"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23048"
                           xFract="0.50124171"
                           y3="6.3106"
                           yFract="0.74770142"
                           z3="4.19616"
                           zFract="0.18884608"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00411"
                           xFract="0.00048697"
                           y3="0.00919"
                           yFract="0.00108886"
                           z3="6.37821"
                           zFract="0.28704815"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11953"
                           xFract="0.25112915"
                           y3="-0.00634"
                           yFract="-0.00075118"
                           z3="8.46765"
                           zFract="0.38108236"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20192"
                           xFract="0.49785782"
                           y3="2.08421"
                           yFract="0.24694431"
                           z3="8.50365"
                           zFract="0.38270252"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36481"
                           xFract="0.75412441"
                           y3="2.12104"
                           yFract="0.25130806"
                           z3="6.3892"
                           zFract="0.28754275"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37058"
                           xFract="0.75480806"
                           y3="4.19818"
                           yFract="0.49741469"
                           z3="4.21425"
                           zFract="0.18966022"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21312"
                           xFract="0.49918483"
                           y3="8.39266"
                           yFract="0.994391"
                           z3="6.36622"
                           zFract="0.28650855"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03852"
                           xFract="0.00456398"
                           y3="6.31277"
                           yFract="0.74795853"
                           z3="8.46354"
                           zFract="0.38089739"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01012"
                           xFract="0.00119905"
                           y3="6.3357"
                           yFract="0.75067536"
                           z3="4.25724"
                           zFract="0.19159496"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23157"
                           xFract="0.50137085"
                           y3="6.37291"
                           yFract="0.75508412"
                           z3="8.63269"
                           zFract="0.3885099"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07895"
                           xFract="0.24632109"
                           y3="8.43063"
                           yFract="0.99888981"
                           z3="4.24379"
                           zFract="0.19098965"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01207"
                           xFract="-0.00143009"
                           y3="2.09243"
                           yFract="0.24791825"
                           z3="8.65123"
                           zFract="0.38934428"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00425"
                           xFract="0.00050355"
                           y3="2.09926"
                           yFract="0.24872749"
                           z3="4.17905"
                           zFract="0.18807606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.42787"
                           xFract="0.76159597"
                           y3="4.19429"
                           yFract="0.49695379"
                           z3="8.62991"
                           zFract="0.38838479"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21096"
                           xFract="0.49892891"
                           y3="2.07316"
                           yFract="0.24563507"
                           z3="4.23632"
                           zFract="0.19065347"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31943"
                           xFract="0.74874763"
                           y3="6.27345"
                           yFract="0.74329976"
                           z3="6.41864"
                           zFract="0.28886769"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06831"
                           xFract="0.24506043"
                           y3="2.15303"
                           yFract="0.25509834"
                           z3="6.42567"
                           zFract="0.28918407"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14934"
                           xFract="0.25466114"
                           y3="6.25797"
                           yFract="0.74146564"
                           z3="6.44632"
                           zFract="0.29011341"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02965"
                           xFract="0.00351303"
                           y3="4.17323"
                           yFract="0.49445853"
                           z3="6.3848"
                           zFract="0.28734473"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34267"
                           xFract="0.75150118"
                           y3="-0.01502"
                           yFract="-0.00177962"
                           z3="8.49682"
                           zFract="0.38239514"/>
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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="8.42984"
                           xFract="0.99879621"
                           y3="2.06841"
                           yFract="0.24507227"
                           z3="6.19179"
                           zFract="0.27865842"/>
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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="2.11595"
                           xFract="0.25070498"
                           y3="8.42355"
                           yFract="0.99805095"
                           z3="6.36018"
                           zFract="0.28623672"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99653318"
                           y3="8.41422"
                           yFract="0.9969455"
                           z3="4.21274"
                           zFract="0.18959226"/>
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                           xFract="0.01013507"
                           y3="-0.02213"
                           yFract="-0.00262204"
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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.96">
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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="0.48375355"
                           y3="4.19411"
                           yFract="0.49693246"
                           z3="10.14041"
                           zFract="0.45636409"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.13172"
                           xFract="0.25257346"
                           y3="4.22778"
                           yFract="0.5009218"
                           z3="4.14943"
                           zFract="0.18674302"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.05762"
                           xFract="0.24379384"
                           y3="4.17726"
                           yFract="0.49493602"
                           z3="8.7525"
                           zFract="0.39390189"/>
                     <atom elementType="Ni"
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                           x3="4.23858"
                           xFract="0.50220142"
                           y3="4.22803"
                           yFract="0.50095142"
                           z3="6.2084"
                           zFract="0.27940594"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32593"
                           xFract="0.74951777"
                           y3="8.42996"
                           yFract="0.99881043"
                           z3="4.2314"
                           zFract="0.19043204"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22978"
                           xFract="0.50115877"
                           y3="6.31022"
                           yFract="0.7476564"
                           z3="4.19587"
                           zFract="0.18883303"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00385"
                           xFract="0.00045616"
                           y3="0.00922"
                           yFract="0.00109242"
                           z3="6.37818"
                           zFract="0.2870468"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11974"
                           xFract="0.25115403"
                           y3="-0.00608"
                           yFract="-0.00072038"
                           z3="8.46789"
                           zFract="0.38109316"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2018"
                           xFract="0.4978436"
                           y3="2.08367"
                           yFract="0.24688033"
                           z3="8.50374"
                           zFract="0.38270657"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36487"
                           xFract="0.75413152"
                           y3="2.12031"
                           yFract="0.25122156"
                           z3="6.38935"
                           zFract="0.2875495"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37052"
                           xFract="0.75480095"
                           y3="4.19827"
                           yFract="0.49742536"
                           z3="4.21382"
                           zFract="0.18964086"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21349"
                           xFract="0.49922867"
                           y3="8.39274"
                           yFract="0.99440047"
                           z3="6.36654"
                           zFract="0.28652295"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03838"
                           xFract="0.00454739"
                           y3="6.31224"
                           yFract="0.74789573"
                           z3="8.46364"
                           zFract="0.38090189"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01021"
                           xFract="0.00120972"
                           y3="6.33597"
                           yFract="0.75070735"
                           z3="4.25726"
                           zFract="0.19159586"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23145"
                           xFract="0.50135664"
                           y3="6.37274"
                           yFract="0.75506398"
                           z3="8.63268"
                           zFract="0.38850945"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.07885"
                           xFract="0.24630924"
                           y3="8.43059"
                           yFract="0.99888507"
                           z3="4.24391"
                           zFract="0.19099505"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01193"
                           xFract="-0.00141351"
                           y3="2.09243"
                           yFract="0.24791825"
                           z3="8.65143"
                           zFract="0.38935329"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00434"
                           xFract="0.00051422"
                           y3="2.0994"
                           yFract="0.24874408"
                           z3="4.17917"
                           zFract="0.18808146"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.4278"
                           xFract="0.76158768"
                           y3="4.19429"
                           yFract="0.49695379"
                           z3="8.63009"
                           zFract="0.38839289"/>
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                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21078"
                           xFract="0.49890758"
                           y3="2.0730"
                           yFract="0.24561611"
                           z3="4.23629"
                           zFract="0.19065212"/>
                     <atom elementType="Zn"
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                           x3="6.3196"
                           xFract="0.74876777"
                           y3="6.27372"
                           yFract="0.74333175"
                           z3="6.41876"
                           zFract="0.28887309"/>
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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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                           xFract="0.24506991"
                           y3="2.15301"
                           yFract="0.25509597"
                           z3="6.42576"
                           zFract="0.28918812"/>
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                           x3="2.14959"
                           xFract="0.25469076"
                           y3="6.25775"
                           yFract="0.74143957"
                           z3="6.44643"
                           zFract="0.29011836"/>
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                           x3="0.02989"
                           xFract="0.00354147"
                           y3="4.17327"
                           yFract="0.49446327"
                           z3="6.38518"
                           zFract="0.28736184"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3426"
                           xFract="0.75149289"
                           y3="-0.01516"
                           yFract="-0.00179621"
                           z3="8.49682"
                           zFract="0.38239514"/>
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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="8.42955"
                           xFract="0.99876185"
                           y3="2.06842"
                           yFract="0.24507346"
                           z3="6.19199"
                           zFract="0.27866742"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25068839"
                           y3="8.42334"
                           yFract="0.99802607"
                           z3="6.36036"
                           zFract="0.28624482"/>
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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="0.99652844"
                           y3="8.41407"
                           yFract="0.99692773"
                           z3="4.21268"
                           zFract="0.18958956"/>
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                           xFract="0.01012796"
                           y3="-0.02241"
                           yFract="-0.00265521"
                           z3="8.48487"
                           zFract="0.38185734"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.19812"
                           xFract="0.26044076"
                           y3="2.26581"
                           yFract="0.2684609"
                           z3="4.20565"
                           zFract="0.18927318"/>
                     <atom elementType="O"
                           id="a51"
                           x3="2.05175"
                           xFract="0.24309834"
                           y3="2.20461"
                           yFract="0.26120972"
                           z3="8.53701"
                           zFract="0.38420387"/>
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                           id="a52"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.50232583"
                           y3="2.13164"
                           yFract="0.25256398"
                           z3="6.4463"
                           zFract="0.29011251"/>
                     <atom elementType="O"
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                           xFract="0.7500"
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                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.00535"
                           yFract="0.00063389"
                           z3="6.34811"
                           zFract="0.28569352"/>
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                           yFract="0.0000"
                           z3="0.0000"
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                           y3="8.3225"
                           yFract="0.9860782"
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                           zFract="0.19105176"/>
                     <atom elementType="O"
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                           y3="0.04662"
                           yFract="0.0055237"
                           z3="8.4797"
                           zFract="0.38162466"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.73795498"
                           y3="2.07444"
                           yFract="0.24578673"
                           z3="4.27292"
                           zFract="0.19230063"/>
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                           xFract="0.75192773"
                           y3="2.10419"
                           yFract="0.24931161"
                           z3="8.53243"
                           zFract="0.38399775"/>
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                           y3="6.3300"
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                           zFract="0.09495005"/>
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                           zFract="0.28711611"/>
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           zFract="0.27345905"/>
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                           z3="4.24114"
                           zFract="0.19087039"/>
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                           zFract="0.38093564"/>
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                           zFract="0.0000"/>
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                           z3="4.17101"
                           zFract="0.18771422"/>
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                           xFract="0.25521801"
                           y3="6.15761"
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                           zFract="0.38623402"/>
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                           z3="6.2503"
                           zFract="0.28129163"/>
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           zFract="0.28211521"/>
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                           zFract="0.0000"/>
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                           z3="4.16939"
                           zFract="0.18764131"/>
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                           y3="4.03592"
                           yFract="0.47818957"
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                           zFract="0.41318362"/>
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                     <bond atomRefs2="a19 a21" order="S"/>
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                     <bond atomRefs2="a20 a63" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
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                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
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                     <bond atomRefs2="a23 a52" order="S"/>
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                     <bond atomRefs2="a24 a50" order="S"/>
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                     <bond atomRefs2="a24 a49" order="S"/>
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                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a55" 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 0.003 0.005 0.008 0.006 0.003 -0.000 -0.001 -0.002 0.000 0.013 0.000 0.000 -0.001 -0.001 0.003 0.004 0.002 0.002 -0.001 0.000 -0.003 -0.003 -0.003 -0.000 0.011 0.012 -0.004 0.004 -0.003 0.001 -0.001 0.016 -0.000 -0.004 -0.001 0.000 -0.002 -0.002 0.009 0.008 0.004 0.003 0.007 0.009 0.004 0.007 0.010 0.007 0.005 0.007 0.008 0.004 0.012 0.009 0.006 0.005 0.005 0.004 0.007 0.004 -0.002 0.002 0.004 0.006 0.006 0.006 0.004 0.006 0.001 0.006 0.004 0.001 0.003 0.005 0.004 0.009 0.001 0.004 0.003 0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.004 -0.001 0.007 0.010 0.004 -0.002 -0.002 0.002 0.000 0.009 0.002 0.002 0.002 0.000 0.005 0.006 0.004 0.004 0.002 0.002 -0.002 -0.002 -0.002 -0.002 0.008 0.009 -0.003 0.000 -0.002 0.000 -0.001 0.007 0.002 -0.003 -0.001 0.004 -0.000 -0.001 0.012 0.007 0.160 0.013 0.093 0.118 0.029 0.011 0.158 0.145 0.078 0.090 0.190 0.062 0.168 0.107 0.080 0.033 0.073 0.091 0.108 0.056 -0.018 0.022 0.062 0.061 0.069 0.041 0.064 0.070 0.013 0.065 0.104 -0.001 0.062 0.065 0.048 0.150 0.013 0.032 0.065 0.033</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.156 0.874 0.088 1.472 1.193 1.365 1.557 -0.686 1.543 1.319 0.001 0.001 0.001 0.000 0.002 0.002 0.001 0.002 0.001 0.001 -0.175 0.586 0.605 0.293 -0.289 -0.247 0.430 -0.136 0.447 0.092 0.002 -0.002 0.009 0.003 -0.000 0.011 0.006 0.001 0.013 0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.000 1.163 0.879 0.103 1.488 1.200 1.362 1.555 -0.686 1.544 1.341 0.003 0.003 0.003 -0.000 0.011 0.013 0.007 0.008 0.002 0.003 -0.180 0.581 0.600 0.291 -0.271 -0.227 0.423 -0.132 0.442 0.093 0.000 0.020 0.010 -0.003 -0.003 0.016 0.003 -0.002 0.034 0.020 0.163 0.016 0.100 0.127 0.032 0.018 0.167 0.152 0.083 0.098 0.197 0.066 0.180 0.116 0.086 0.038 0.078 0.095 0.115 0.059 -0.019 0.024 0.066 0.067 0.075 0.046 0.069 0.076 0.015 0.071 0.108 -0.000 0.066 0.069 0.052 0.159 0.014 0.036 0.069 0.035</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.282</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.971</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.547</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.800</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.26577644</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.25195899</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-427.25886772</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4980</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1217025E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
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                  <bond atomRefs2="a34 a44" order="S"/>
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                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a35 a77" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a36 a81" order="S"/>
                  <bond atomRefs2="a36 a73" order="S"/>
                  <bond atomRefs2="a36 a80" order="S"/>
                  <bond atomRefs2="a36 a75" order="S"/>
                  <bond atomRefs2="a37 a79" order="S"/>
                  <bond atomRefs2="a37 a74" order="S"/>
                  <bond atomRefs2="a37 a76" order="S"/>
                  <bond atomRefs2="a37 a59" order="S"/>
                  <bond atomRefs2="a38 a65" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
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                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a71" order="S"/>
                  <bond atomRefs2="a39 a63" order="S"/>
                  <bond atomRefs2="a39 a73" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
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                  <bond atomRefs2="a40 a67" order="S"/>
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                  <bond atomRefs2="a41 a61" order="S"/>
                  <bond atomRefs2="a41 a55" 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>
</module>
