<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Feb  3 2025 11:01:34) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a5"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a6"
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                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a7"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a8"
                        x3="0.0000"
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a12"
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a14"
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                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
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                        y3="2.1100"
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                        id="a16"
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                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
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                        id="a17"
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                        z3="4.2198002"
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                        id="a19"
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                        xFract="0.7500"
                        y3="4.2200"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a22"
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                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a23"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.37981999"/>
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                        id="a24"
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                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a25"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a26"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
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                        id="a27"
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
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                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.2500"
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                  <bond atomRefs2="a39 a61" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
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               <formula concise="HCu10Mg12Ni8O40Zn10">
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                  <scalar units="unit:dalton">2690.733200000007</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:gga">
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           xFract="0.5000"
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                           z3="9.4395"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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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="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
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                           yFract="0.7500"
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                           zFract="0.37981998"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
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                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
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                           z3="8.4396"
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                           id="a17"
                           x3="0.0000"
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                           yFract="0.5000"
                           z3="6.32959"
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                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
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                           id="a19"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
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                           id="a22"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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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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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
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                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a81" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
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                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
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                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</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="4.21559"
                           xFract="0.49947749"
                           y3="4.2169"
                           yFract="0.4996327"
                           z3="9.4103"
                           zFract="0.42350585"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.05159"
                           xFract="0.24307938"
                           y3="4.21289"
                           yFract="0.49915758"
                           z3="8.42348"
                           zFract="0.37909451"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32674"
                           xFract="0.74961374"
                           y3="-0.0038"
                           yFract="-0.00045024"
                           z3="4.22052"
                           zFract="0.18994239"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32463"
                           xFract="0.74936374"
                           y3="4.22424"
                           yFract="0.50050237"
                           z3="4.21899"
                           zFract="0.18987354"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21711"
                           xFract="0.49965758"
                           y3="6.39301"
                           yFract="0.75746564"
                           z3="8.41835"
                           zFract="0.37886364"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00406"
                           xFract="0.00048104"
                           y3="0.00417"
                           yFract="0.00049408"
                           z3="6.33856"
                           zFract="0.28526373"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01069"
                           xFract="-0.00126659"
                           y3="6.3329"
                           yFract="0.7503436"
                           z3="4.21568"
                           zFract="0.18972457"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22205"
                           xFract="0.50024289"
                           y3="4.22133"
                           yFract="0.50015758"
                           z3="6.29467"
                           zFract="0.28328848"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22489"
                           xFract="0.50057938"
                           y3="2.10941"
                           yFract="0.24993009"
                           z3="4.22055"
                           zFract="0.18994374"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32678"
                           xFract="0.74961848"
                           y3="0.00505"
                           yFract="0.00059834"
                           z3="8.43059"
                           zFract="0.37941449"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00261"
                           xFract="-0.00030924"
                           y3="4.21565"
                           yFract="0.4994846"
                           z3="6.33651"
                           zFract="0.28517147"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00469"
                           xFract="-0.00055569"
                           y3="2.1070"
                           yFract="0.24964455"
                           z3="4.22059"
                           zFract="0.18994554"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.32845"
                           xFract="0.74981635"
                           y3="2.10283"
                           yFract="0.24915047"
                           z3="6.33432"
                           zFract="0.28507291"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1153"
                           xFract="0.25062796"
                           y3="-0.00325"
                           yFract="-0.00038507"
                           z3="4.22527"
                           zFract="0.19015617"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22427"
                           xFract="0.50050592"
                           y3="6.33281"
                           yFract="0.75033294"
                           z3="4.21585"
                           zFract="0.18973222"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11389"
                           xFract="0.2504609"
                           y3="0.00807"
                           yFract="0.00095616"
                           z3="8.46853"
                           zFract="0.38112196"/>
                     <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="0.00762"
                           yFract="0.00090284"
                           z3="6.34435"
                           zFract="0.2855243"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21502"
                           xFract="0.49940995"
                           y3="2.05453"
                           yFract="0.24342773"
                           z3="8.45236"
                           zFract="0.38039424"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33071"
                           xFract="0.75008412"
                           y3="6.33568"
                           yFract="0.75067299"
                           z3="6.32415"
                           zFract="0.28461521"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00398"
                           xFract="0.00047156"
                           y3="2.1071"
                           yFract="0.2496564"
                           z3="8.46631"
                           zFract="0.38102205"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11131"
                           xFract="0.25015521"
                           y3="6.34425"
                           yFract="0.75168839"
                           z3="6.33493"
                           zFract="0.28510036"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00475"
                           xFract="0.0005628"
                           y3="6.33323"
                           yFract="0.7503827"
                           z3="8.44391"
                           zFract="0.38001395"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.39029"
                           xFract="0.75714336"
                           y3="4.21331"
                           yFract="0.49920735"
                           z3="8.42908"
                           zFract="0.37934653"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.10909"
                           xFract="0.24989218"
                           y3="2.0956"
                           yFract="0.24829384"
                           z3="6.34566"
                           zFract="0.28558326"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11529"
                           xFract="0.25062678"
                           y3="4.22127"
                           yFract="0.50015047"
                           z3="4.20914"
                           zFract="0.18943024"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01734"
                           xFract="-0.0020545"
                           y3="2.1136"
                           yFract="0.25042654"
                           z3="6.2820"
                           zFract="0.28271827"/>
                     <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="2.09346"
                           xFract="0.24804028"
                           y3="-0.0061"
                           yFract="-0.00072275"
                           z3="6.28467"
                           zFract="0.28283843"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00616"
                           xFract="0.00072986"
                           y3="-0.0013"
                           yFract="-0.00015403"
                           z3="4.2225"
                           zFract="0.1900315"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00016469"
                           y3="-0.00881"
                           yFract="-0.00104384"
                           z3="8.44612"
                           zFract="0.38011341"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24990166"
                           y3="2.1002"
                           yFract="0.24883886"
                           z3="4.20619"
                           zFract="0.18929748"/>
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                           xFract="0.25102014"
                           y3="2.1278"
                           yFract="0.252109"
                           z3="8.4519"
                           zFract="0.38037354"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="4.23583"
                           xFract="0.50187559"
                           y3="2.14462"
                           yFract="0.2541019"
                           z3="6.29132"
                           zFract="0.28313771"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75197393"
                           y3="0.01177"
                           yFract="0.00139455"
                           z3="6.3332"
                           zFract="0.2850225"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21745"
                           xFract="0.49969787"
                           y3="0.01653"
                           yFract="0.00195853"
                           z3="4.2007"
                           zFract="0.18905041"/>
                     <atom elementType="O"
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                           x3="4.2143"
                           xFract="0.49932464"
                           y3="-0.01919"
                           yFract="-0.0022737"
                           z3="8.4459"
                           zFract="0.38010351"/>
                     <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="6.33095"
                           xFract="0.75011256"
                           y3="2.11393"
                           yFract="0.25046564"
                           z3="4.21193"
                           zFract="0.18955581"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.31996"
                           xFract="0.74881043"
                           y3="2.12091"
                           yFract="0.25129265"
                           z3="8.44834"
                           zFract="0.38021332"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <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="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <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="4.21281"
                           xFract="0.4991481"
                           y3="4.21375"
                           yFract="0.49925948"
                           z3="9.45484"
                           zFract="0.42551035"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.0120"
                           xFract="0.23838863"
                           y3="4.2080"
                           yFract="0.4985782"
                           z3="8.41112"
                           zFract="0.37853825"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32435"
                           xFract="0.74933057"
                           y3="-0.00616"
                           yFract="-0.00072986"
                           z3="4.22117"
                           zFract="0.18997165"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32144"
                           xFract="0.74898578"
                           y3="4.22682"
                           yFract="0.50080806"
                           z3="4.21893"
                           zFract="0.18987084"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21509"
                           xFract="0.49941825"
                           y3="6.43663"
                           yFract="0.76263389"
                           z3="8.40254"
                           zFract="0.37815212"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00727"
                           xFract="0.00086137"
                           y3="0.00764"
                           yFract="0.00090521"
                           z3="6.34451"
                           zFract="0.2855315"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01831"
                           xFract="-0.00216943"
                           y3="6.33522"
                           yFract="0.75061848"
                           z3="4.21255"
                           zFract="0.18958371"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2242"
                           xFract="0.50049763"
                           y3="4.22178"
                           yFract="0.5002109"
                           z3="6.27219"
                           zFract="0.28227678"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22847"
                           xFract="0.50100355"
                           y3="2.1081"
                           yFract="0.24977488"
                           z3="4.22026"
                           zFract="0.18993069"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32495"
                           xFract="0.74940166"
                           y3="0.0085"
                           yFract="0.00100711"
                           z3="8.4242"
                           zFract="0.37912691"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00469"
                           xFract="-0.00055569"
                           y3="4.21203"
                           yFract="0.49905569"
                           z3="6.33937"
                           zFract="0.28530018"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00812"
                           xFract="-0.00096209"
                           y3="2.10458"
                           yFract="0.24935782"
                           z3="4.2205"
                           zFract="0.18994149"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.32693"
                           xFract="0.74963626"
                           y3="2.09828"
                           yFract="0.24861137"
                           z3="6.33726"
                           zFract="0.28520522"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11942"
                           xFract="0.25111611"
                           y3="-0.00548"
                           yFract="-0.00064929"
                           z3="4.22769"
                           zFract="0.19026508"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22715"
                           xFract="0.50084716"
                           y3="6.33544"
                           yFract="0.75064455"
                           z3="4.21258"
                           zFract="0.18958506"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11584"
                           xFract="0.25069194"
                           y3="0.01401"
                           yFract="0.00165995"
                           z3="8.49084"
                           zFract="0.38212601"/>
                     <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="4.21715"
                           xFract="0.49966232"
                           y3="0.01384"
                           yFract="0.00163981"
                           z3="6.35332"
                           zFract="0.28592799"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21125"
                           xFract="0.49896327"
                           y3="2.01502"
                           yFract="0.23874645"
                           z3="8.46149"
                           zFract="0.38080513"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33085"
                           xFract="0.75010071"
                           y3="6.33963"
                           yFract="0.751141"
                           z3="6.32054"
                           zFract="0.28445275"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00695"
                           xFract="0.00082346"
                           y3="2.10361"
                           yFract="0.24924289"
                           z3="8.4866"
                           zFract="0.38193519"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11215"
                           xFract="0.25025474"
                           y3="6.35504"
                           yFract="0.75296682"
                           z3="6.33893"
                           zFract="0.28528038"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00809"
                           xFract="0.00095853"
                           y3="6.33752"
                           yFract="0.750891"
                           z3="8.44669"
                           zFract="0.38013906"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.4314"
                           xFract="0.76201422"
                           y3="4.20842"
                           yFract="0.49862796"
                           z3="8.42111"
                           zFract="0.37898785"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.10863"
                           xFract="0.24983768"
                           y3="2.08471"
                           yFract="0.24700355"
                           z3="6.35717"
                           zFract="0.28610126"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11859"
                           xFract="0.25101777"
                           y3="4.22206"
                           yFract="0.50024408"
                           z3="4.20166"
                           zFract="0.18909361"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02939"
                           xFract="-0.00348223"
                           y3="2.11652"
                           yFract="0.25077251"
                           z3="6.24855"
                           zFract="0.28121287"/>
                     <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="2.08324"
                           xFract="0.24682938"
                           y3="-0.01011"
                           yFract="-0.00119787"
                           z3="6.25325"
                           zFract="0.28142439"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.00963"
                           xFract="0.001141"
                           y3="-0.00239"
                           yFract="-0.00028318"
                           z3="4.22358"
                           zFract="0.19008011"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00187"
                           xFract="-0.00022156"
                           y3="-0.01586"
                           yFract="-0.00187915"
                           z3="8.45134"
                           zFract="0.38034833"/>
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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="0.24983531"
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                           yFract="0.24813152"
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                           yFract="0.25367773"
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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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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               <molecule id="calculation.position.7">
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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="0.49898934"
                           y3="4.21223"
                           yFract="0.49907938"
                           z3="9.47623"
                           zFract="0.426473"/>
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                           xFract="0.23613626"
                           y3="4.20566"
                           yFract="0.49830095"
                           z3="8.40518"
                           zFract="0.37827093"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32319"
                           xFract="0.74919313"
                           y3="-0.00729"
                           yFract="-0.00086374"
                           z3="4.22148"
                           zFract="0.1899856"/>
                     <atom elementType="Ni"
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                           x3="6.31991"
                           xFract="0.7488045"
                           y3="4.22806"
                           yFract="0.50095498"
                           z3="4.2189"
                           zFract="0.18986949"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21412"
                           xFract="0.49930332"
                           y3="6.45757"
                           yFract="0.76511493"
                           z3="8.39494"
                           zFract="0.37781008"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00881"
                           xFract="0.00104384"
                           y3="0.0093"
                           yFract="0.0011019"
                           z3="6.34736"
                           zFract="0.28565977"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02197"
                           xFract="-0.00260308"
                           y3="6.33633"
                           yFract="0.75075"
                           z3="4.21105"
                           zFract="0.1895162"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22523"
                           xFract="0.50061967"
                           y3="4.2220"
                           yFract="0.50023697"
                           z3="6.26139"
                           zFract="0.28179073"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23019"
                           xFract="0.50120735"
                           y3="2.10747"
                           yFract="0.24970024"
                           z3="4.22012"
                           zFract="0.18992439"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32407"
                           xFract="0.74929739"
                           y3="0.01015"
                           yFract="0.00120261"
                           z3="8.42112"
                           zFract="0.3789883"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00568"
                           xFract="-0.00067299"
                           y3="4.2103"
                           yFract="0.49885071"
                           z3="6.34075"
                           zFract="0.28536229"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00977"
                           xFract="-0.00115758"
                           y3="2.10342"
                           yFract="0.24922038"
                           z3="4.22045"
                           zFract="0.18993924"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.32619"
                           xFract="0.74954858"
                           y3="2.09609"
                           yFract="0.2483519"
                           z3="6.33867"
                           zFract="0.28526868"/>
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                           id="a21"
                           x3="2.12139"
                           xFract="0.25134953"
                           y3="-0.00655"
                           yFract="-0.00077607"
                           z3="4.22885"
                           zFract="0.19031728"/>
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                           id="a22"
                           x3="4.22854"
                           xFract="0.50101185"
                           y3="6.3367"
                           yFract="0.75079384"
                           z3="4.21101"
                           zFract="0.1895144"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11678"
                           xFract="0.25080332"
                           y3="0.01686"
                           yFract="0.00199763"
                           z3="8.50155"
                           zFract="0.38260801"/>
                     <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="4.21669"
                           xFract="0.49960782"
                           y3="0.01683"
                           yFract="0.00199408"
                           z3="6.35762"
                           zFract="0.28612151"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.20943"
                           xFract="0.49874763"
                           y3="1.99604"
                           yFract="0.23649763"
                           z3="8.46588"
                           zFract="0.3810027"/>
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                           id="a28"
                           x3="6.33092"
                           xFract="0.750109"
                           y3="6.34153"
                           yFract="0.75136611"
                           z3="6.31881"
                           zFract="0.28437489"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00837"
                           xFract="0.00099171"
                           y3="2.10193"
                           yFract="0.24904384"
                           z3="8.49634"
                           zFract="0.38237354"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25030213"
                           y3="6.36022"
                           yFract="0.75358057"
                           z3="6.34085"
                           zFract="0.28536679"/>
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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="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0011481"
                           y3="6.33958"
                           yFract="0.75113507"
                           z3="8.44803"
                           zFract="0.38019937"/>
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                           x3="6.45115"
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                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
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                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
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                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.21058"
                           xFract="0.49888389"
                           y3="4.21208"
                           yFract="0.49906161"
                           z3="9.48062"
                           zFract="0.42667057"/>
                     <atom elementType="Ni"
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                           x3="1.9946"
                           xFract="0.23632701"
                           y3="4.20558"
                           yFract="0.49829147"
                           z3="8.4034"
                           zFract="0.37819082"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3230"
                           xFract="0.74917062"
                           y3="-0.00703"
                           yFract="-0.00083294"
                           z3="4.22141"
                           zFract="0.18998245"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3206"
                           xFract="0.74888626"
                           y3="4.22777"
                           yFract="0.50092062"
                           z3="4.2200"
                           zFract="0.18991899"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21378"
                           xFract="0.49926303"
                           y3="6.45628"
                           yFract="0.76496209"
                           z3="8.39237"
                           zFract="0.37769442"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00958"
                           xFract="0.00113507"
                           y3="0.01064"
                           yFract="0.00126066"
                           z3="6.34728"
                           zFract="0.28565617"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02258"
                           xFract="-0.00267536"
                           y3="6.33681"
                           yFract="0.75080687"
                           z3="4.2103"
                           zFract="0.18948245"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22625"
                           xFract="0.50074052"
                           y3="4.22126"
                           yFract="0.50014929"
                           z3="6.26135"
                           zFract="0.28178893"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23081"
                           xFract="0.50128081"
                           y3="2.10668"
                           yFract="0.24960664"
                           z3="4.21866"
                           zFract="0.18985869"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32552"
                           xFract="0.74946919"
                           y3="0.01025"
                           yFract="0.00121445"
                           z3="8.42013"
                           zFract="0.37894374"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00594"
                           xFract="-0.00070379"
                           y3="4.20906"
                           yFract="0.49870379"
                           z3="6.33745"
                           zFract="0.28521377"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01037"
                           xFract="-0.00122867"
                           y3="2.10288"
                           yFract="0.2491564"
                           z3="4.21868"
                           zFract="0.18985959"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.32518"
                           xFract="0.74942891"
                           y3="2.09663"
                           yFract="0.24841588"
                           z3="6.33836"
                           zFract="0.28525473"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1219"
                           xFract="0.25140995"
                           y3="-0.0069"
                           yFract="-0.00081754"
                           z3="4.22607"
                           zFract="0.19019217"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22855"
                           xFract="0.50101303"
                           y3="6.33772"
                           yFract="0.75091469"
                           z3="4.21055"
                           zFract="0.1894937"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11536"
                           xFract="0.25063507"
                           y3="0.01788"
                           yFract="0.00211848"
                           z3="8.50725"
                           zFract="0.38286454"/>
                     <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="4.2161"
                           xFract="0.49953791"
                           y3="0.01924"
                           yFract="0.00227962"
                           z3="6.35623"
                           zFract="0.28605896"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20841"
                           xFract="0.49862678"
                           y3="1.99181"
                           yFract="0.23599645"
                           z3="8.46709"
                           zFract="0.38105716"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33041"
                           xFract="0.75004858"
                           y3="6.34161"
                           yFract="0.75137559"
                           z3="6.3187"
                           zFract="0.28436994"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00898"
                           xFract="0.00106398"
                           y3="2.09924"
                           yFract="0.24872512"
                           z3="8.50128"
                           zFract="0.38259586"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1129"
                           xFract="0.2503436"
                           y3="6.36193"
                           yFract="0.75378318"
                           z3="6.3418"
                           zFract="0.28540954"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01018"
                           xFract="0.00120616"
                           y3="6.34316"
                           yFract="0.75155924"
                           z3="8.44805"
                           zFract="0.38020027"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.45332"
                           xFract="0.76461137"
                           y3="4.20546"
                           yFract="0.49827725"
                           z3="8.41561"
                           zFract="0.37874032"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.10899"
                           xFract="0.24988033"
                           y3="2.0776"
                           yFract="0.24616114"
                           z3="6.36449"
                           zFract="0.28643069"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11981"
                           xFract="0.25116232"
                           y3="4.22256"
                           yFract="0.50030332"
                           z3="4.19789"
                           zFract="0.18892394"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.03611"
                           xFract="-0.00427844"
                           y3="2.11862"
                           yFract="0.25102133"
                           z3="6.22994"
                           zFract="0.28037534"/>
                     <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="2.07811"
                           xFract="0.24622156"
                           y3="-0.01144"
                           yFract="-0.00135545"
                           z3="6.23537"
                           zFract="0.28061971"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0100"
                           xFract="0.00118483"
                           y3="-0.0033"
                           yFract="-0.000391"
                           z3="4.2228"
                           zFract="0.190045"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00152"
                           xFract="-0.00018009"
                           y3="-0.02105"
                           yFract="-0.00249408"
                           z3="8.45541"
                           zFract="0.3805315"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.1083"
                           xFract="0.24979858"
                           y3="2.09196"
                           yFract="0.24786256"
                           z3="4.1892"
                           zFract="0.18853285"/>
                     <atom elementType="O"
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                           x3="2.12829"
                           xFract="0.25216706"
                           y3="2.14952"
                           yFract="0.25468246"
                           z3="8.4685"
                           zFract="0.38112061"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.25275"
                           xFract="0.50388033"
                           y3="2.18682"
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                     <bond atomRefs2="a22 a73" order="S"/>
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                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a58" 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 a58" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.20312"
                           xFract="0.4980"
                           y3="4.21131"
                           yFract="0.49897038"
                           z3="9.51104"
                           zFract="0.4280396"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.01712"
                           xFract="0.23899526"
                           y3="4.20584"
                           yFract="0.49832227"
                           z3="8.38992"
                           zFract="0.37758416"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32178"
                           xFract="0.74902607"
                           y3="-0.00425"
                           yFract="-0.00050355"
                           z3="4.22065"
                           zFract="0.18994824"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32747"
                           xFract="0.74970024"
                           y3="4.22466"
                           yFract="0.50055213"
                           z3="4.22996"
                           zFract="0.19036724"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21114"
                           xFract="0.49895024"
                           y3="6.4357"
                           yFract="0.7625237"
                           z3="8.37237"
                           zFract="0.37679433"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01584"
                           xFract="0.00187678"
                           y3="0.02201"
                           yFract="0.00260782"
                           z3="6.34535"
                           zFract="0.28556931"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02648"
                           xFract="-0.00313744"
                           y3="6.34059"
                           yFract="0.75125474"
                           z3="4.20422"
                           zFract="0.18920882"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23502"
                           xFract="0.50177962"
                           y3="4.21455"
                           yFract="0.49935427"
                           z3="6.26551"
                           zFract="0.28197615"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23569"
                           xFract="0.501859"
                           y3="2.09984"
                           yFract="0.24879621"
                           z3="4.2056"
                           zFract="0.18927093"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33889"
                           xFract="0.75105332"
                           y3="0.01041"
                           yFract="0.00123341"
                           z3="8.41244"
                           zFract="0.37859766"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00783"
                           xFract="-0.00092773"
                           y3="4.19867"
                           yFract="0.49747275"
                           z3="6.30721"
                           zFract="0.28385284"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01506"
                           xFract="-0.00178436"
                           y3="2.09847"
                           yFract="0.24863389"
                           z3="4.20276"
                           zFract="0.18914311"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31634"
                           xFract="0.74838152"
                           y3="2.10247"
                           yFract="0.24910782"
                           z3="6.33501"
                           zFract="0.28510396"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.12564"
                           xFract="0.25185308"
                           y3="-0.00962"
                           yFract="-0.00113981"
                           z3="4.20052"
                           zFract="0.1890423"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22811"
                           xFract="0.5009609"
                           y3="6.34634"
                           yFract="0.75193602"
                           z3="4.2071"
                           zFract="0.18933843"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10217"
                           xFract="0.24907227"
                           y3="0.02584"
                           yFract="0.00306161"
                           z3="8.55398"
                           zFract="0.3849676"/>
                     <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="4.21098"
                           xFract="0.49893128"
                           y3="0.03965"
                           yFract="0.00469787"
                           z3="6.34184"
                           zFract="0.28541134"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19994"
                           xFract="0.49762322"
                           y3="1.96177"
                           yFract="0.2324372"
                           z3="8.47613"
                           zFract="0.381464"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32581"
                           xFract="0.74950355"
                           y3="6.34156"
                           yFract="0.75136967"
                           z3="6.31847"
                           zFract="0.28435959"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0138"
                           xFract="0.00163507"
                           y3="2.07569"
                           yFract="0.24593483"
                           z3="8.54164"
                           zFract="0.38441224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11588"
                           xFract="0.25069668"
                           y3="6.3751"
                           yFract="0.7553436"
                           z3="6.34951"
                           zFract="0.28575653"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01386"
                           xFract="0.00164218"
                           y3="6.37457"
                           yFract="0.75528081"
                           z3="8.44766"
                           zFract="0.38018272"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.46449"
                           xFract="0.76593483"
                           y3="4.20093"
                           yFract="0.49774052"
                           z3="8.40213"
                           zFract="0.37813366"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11436"
                           xFract="0.25051659"
                           y3="2.06297"
                           yFract="0.24442773"
                           z3="6.37827"
                           zFract="0.28705086"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11579"
                           xFract="0.25068602"
                           y3="4.2234"
                           yFract="0.50040284"
                           z3="4.19778"
                           zFract="0.18891899"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.04205"
                           xFract="-0.00498223"
                           y3="2.12434"
                           yFract="0.25169905"
                           z3="6.21384"
                           zFract="0.27965077"/>
                     <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="2.07822"
                           xFract="0.2462346"
                           y3="-0.00523"
                           yFract="-0.00061967"
                           z3="6.21661"
                           zFract="0.27977543"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00242"
                           xFract="-0.00028673"
                           y3="-0.00648"
                           yFract="-0.00076777"
                           z3="4.21086"
                           zFract="0.18950765"/>
                     <atom elementType="O"
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                           xFract="0.00045261"
                           y3="-0.03581"
                           yFract="-0.00424289"
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                           zFract="0.38111656"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24977725"
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                           yFract="0.248641"
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                           yFract="0.25662441"
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                           yFract="0.2500"
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                           yFract="0.2630936"
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.2500"
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                           yFract="0.25060545"
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                           xFract="0.74566825"
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                           yFract="0.25187559"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="-0.00277725"
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                           yFract="0.74831517"
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                           zFract="0.28315347"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13061"
                           xFract="0.25244194"
                           y3="4.23127"
                           yFract="0.50133531"
                           z3="6.39391"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           x3="-0.02295"
                           xFract="-0.00271919"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
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               <molecule id="calculation.position.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="9.53767"
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                           yFract="0.50058057"
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                           yFract="0.7513519"
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                           y3="0.0000"
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                           xFract="0.75105687"
                           y3="0.00797"
                           yFract="0.00094431"
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                           yFract="0.49726185"
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                           y3="2.10403"
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                           y3="6.34619"
                           yFract="0.75191825"
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                           yFract="0.0031327"
                           z3="8.5673"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="0.04455"
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                           y3="6.34166"
                           yFract="0.75138152"
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                           xFract="0.00167299"
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                           yFract="0.2456872"
                           z3="8.55248"
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                           yFract="0.7500"
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                           zFract="0.0000"/>
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                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.20244"
                           xFract="0.49791943"
                           y3="4.21008"
                           yFract="0.49882464"
                           z3="9.53708"
                           zFract="0.42921152"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.02549"
                           xFract="0.23998697"
                           y3="4.20974"
                           yFract="0.49878436"
                           z3="8.39575"
                           zFract="0.37784653"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32284"
                           xFract="0.74915166"
                           y3="-0.00465"
                           yFract="-0.00055095"
                           z3="4.22168"
                           zFract="0.1899946"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32716"
                           xFract="0.74966351"
                           y3="4.22489"
                           yFract="0.50057938"
                           z3="4.23051"
                           zFract="0.19039199"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21191"
                           xFract="0.49904147"
                           y3="6.4269"
                           yFract="0.76148104"
                           z3="8.37408"
                           zFract="0.37687129"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01614"
                           xFract="0.00191232"
                           y3="0.02555"
                           yFract="0.00302725"
                           z3="6.34168"
                           zFract="0.28540414"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02618"
                           xFract="-0.0031019"
                           y3="6.34139"
                           yFract="0.75134953"
                           z3="4.20362"
                           zFract="0.18918182"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23523"
                           xFract="0.5018045"
                           y3="4.21232"
                           yFract="0.49909005"
                           z3="6.26604"
                           zFract="0.2820"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23469"
                           xFract="0.50174052"
                           y3="2.10265"
                           yFract="0.24912915"
                           z3="4.1995"
                           zFract="0.1889964"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33892"
                           xFract="0.75105687"
                           y3="0.00802"
                           yFract="0.00095024"
                           z3="8.4155"
                           zFract="0.37873537"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00522"
                           xFract="-0.00061848"
                           y3="4.19693"
                           yFract="0.49726659"
                           z3="6.30503"
                           zFract="0.28375473"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01418"
                           xFract="-0.00168009"
                           y3="2.09727"
                           yFract="0.24849171"
                           z3="4.19777"
                           zFract="0.18891854"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31499"
                           xFract="0.74822156"
                           y3="2.10399"
                           yFract="0.24928791"
                           z3="6.3353"
                           zFract="0.28511701"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.12396"
                           xFract="0.25165403"
                           y3="-0.00992"
                           yFract="-0.00117536"
                           z3="4.19353"
                           zFract="0.18872772"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22786"
                           xFract="0.50093128"
                           y3="6.3462"
                           yFract="0.75191943"
                           z3="4.20719"
                           zFract="0.18934248"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1009"
                           xFract="0.2489218"
                           y3="0.02643"
                           yFract="0.00313152"
                           z3="8.5670"
                           zFract="0.38555356"/>
                     <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="4.20967"
                           xFract="0.49877607"
                           y3="0.04444"
                           yFract="0.0052654"
                           z3="6.33848"
                           zFract="0.28526013"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19788"
                           xFract="0.49737915"
                           y3="1.96221"
                           yFract="0.23248934"
                           z3="8.47951"
                           zFract="0.38161611"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32424"
                           xFract="0.74931754"
                           y3="6.34165"
                           yFract="0.75138033"
                           z3="6.31958"
                           zFract="0.28440954"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01411"
                           xFract="0.0016718"
                           y3="2.07365"
                           yFract="0.24569313"
                           z3="8.55224"
                           zFract="0.38488929"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11679"
                           xFract="0.2508045"
                           y3="6.37663"
                           yFract="0.75552488"
                           z3="6.35184"
                           zFract="0.28586139"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01349"
                           xFract="0.00159834"
                           y3="6.37357"
                           yFract="0.75516232"
                           z3="8.44831"
                           zFract="0.38021197"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.46367"
                           xFract="0.76583768"
                           y3="4.20163"
                           yFract="0.49782346"
                           z3="8.40342"
                           zFract="0.37819172"/>
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                           id="a40"
                           x3="2.1163"
                           xFract="0.25074645"
                           y3="2.06297"
                           yFract="0.24442773"
                           z3="6.38044"
                           zFract="0.28714851"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11604"
                           xFract="0.25071564"
                           y3="4.22308"
                           yFract="0.50036493"
                           z3="4.20048"
                           zFract="0.1890405"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.04092"
                           xFract="-0.00484834"
                           y3="2.12288"
                           yFract="0.25152607"
                           z3="6.21575"
                           zFract="0.27973672"/>
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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="0.24661137"
                           y3="-0.00377"
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                           zFract="0.27973132"/>
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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="-0.000641"
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                           zFract="0.18938659"/>
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                           xFract="0.00085782"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               <molecule id="calculation.position.14">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.49782109"
                           y3="4.20995"
                           yFract="0.49880924"
                           z3="9.54307"
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                           xFract="0.24059597"
                           y3="4.21296"
                           yFract="0.49916588"
                           z3="8.40117"
                           zFract="0.37809046"/>
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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="6.32365"
                           xFract="0.74924763"
                           y3="-0.00527"
                           yFract="-0.00062441"
                           z3="4.22261"
                           zFract="0.19003645"/>
                     <atom elementType="Ni"
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                           x3="6.32661"
                           xFract="0.74959834"
                           y3="4.22542"
                           yFract="0.50064218"
                           z3="4.23027"
                           zFract="0.19038119"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21277"
                           xFract="0.49914336"
                           y3="6.42124"
                           yFract="0.76081043"
                           z3="8.3766"
                           zFract="0.3769847"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01608"
                           xFract="0.00190521"
                           y3="0.0279"
                           yFract="0.00330569"
                           z3="6.33897"
                           zFract="0.28528218"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02585"
                           xFract="-0.0030628"
                           y3="6.34171"
                           yFract="0.75138744"
                           z3="4.2035"
                           zFract="0.18917642"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23496"
                           xFract="0.50177251"
                           y3="4.21096"
                           yFract="0.49892891"
                           z3="6.26575"
                           zFract="0.28198695"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23352"
                           xFract="0.5016019"
                           y3="2.10541"
                           yFract="0.24945616"
                           z3="4.19524"
                           zFract="0.18880468"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33797"
                           xFract="0.75094431"
                           y3="0.00586"
                           yFract="0.00069431"
                           z3="8.41866"
                           zFract="0.37887759"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00283"
                           xFract="-0.00033531"
                           y3="4.19605"
                           yFract="0.49716232"
                           z3="6.30511"
                           zFract="0.28375833"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01317"
                           xFract="-0.00156043"
                           y3="2.09668"
                           yFract="0.2484218"
                           z3="4.19476"
                           zFract="0.18878308"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31441"
                           xFract="0.74815284"
                           y3="2.10485"
                           yFract="0.24938981"
                           z3="6.33588"
                           zFract="0.28514311"/>
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                           id="a21"
                           x3="2.12234"
                           xFract="0.25146209"
                           y3="-0.01004"
                           yFract="-0.00118957"
                           z3="4.18954"
                           zFract="0.18854815"/>
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                           id="a22"
                           x3="4.2277"
                           xFract="0.50091232"
                           y3="6.34559"
                           yFract="0.75184716"
                           z3="4.20747"
                           zFract="0.18935509"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10065"
                           xFract="0.24889218"
                           y3="0.02644"
                           yFract="0.0031327"
                           z3="8.5756"
                           zFract="0.38594059"/>
                     <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="4.20872"
                           xFract="0.49866351"
                           y3="0.04727"
                           yFract="0.00560071"
                           z3="6.33661"
                           zFract="0.28517597"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.19654"
                           xFract="0.49722038"
                           y3="1.9640"
                           yFract="0.23270142"
                           z3="8.48212"
                           zFract="0.38173357"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32315"
                           xFract="0.74918839"
                           y3="6.34178"
                           yFract="0.75139573"
                           z3="6.3205"
                           zFract="0.28445095"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01411"
                           xFract="0.0016718"
                           y3="2.07342"
                           yFract="0.24566588"
                           z3="8.55918"
                           zFract="0.38520162"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
                           x3="2.11752"
                           xFract="0.250891"
                           y3="6.37738"
                           yFract="0.75561374"
                           z3="6.35341"
                           zFract="0.28593204"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
                           x3="0.01286"
                           xFract="0.0015237"
                           y3="6.3709"
                           yFract="0.75484597"
                           z3="8.44894"
                           zFract="0.38024032"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.46281"
                           xFract="0.76573578"
                           y3="4.20245"
                           yFract="0.49792062"
                           z3="8.40536"
                           zFract="0.37827903"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1176"
                           xFract="0.25090047"
                           y3="2.06378"
                           yFract="0.2445237"
                           z3="6.38171"
                           zFract="0.28720567"/>
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                           id="a41"
                           x3="2.11643"
                           xFract="0.25076185"
                           y3="4.22284"
                           yFract="0.50033649"
                           z3="4.20262"
                           zFract="0.18913681"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.03973"
                           xFract="-0.00470735"
                           y3="2.12134"
                           yFract="0.2513436"
                           z3="6.21784"
                           zFract="0.27983078"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
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                     <bond atomRefs2="a41 a70" order="S"/>
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                     <bond atomRefs2="a41 a77" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.19846"
                           xFract="0.49744787"
                           y3="4.20945"
                           yFract="0.49875"
                           z3="9.56578"
                           zFract="0.43050315"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.05009"
                           xFract="0.24290166"
                           y3="4.22516"
                           yFract="0.50061137"
                           z3="8.42169"
                           zFract="0.37901395"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32669"
                           xFract="0.74960782"
                           y3="-0.00763"
                           yFract="-0.00090403"
                           z3="4.22616"
                           zFract="0.19019622"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3245"
                           xFract="0.74934834"
                           y3="4.22743"
                           yFract="0.50088033"
                           z3="4.22939"
                           zFract="0.19034158"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21602"
                           xFract="0.49952844"
                           y3="6.39978"
                           yFract="0.75826777"
                           z3="8.38617"
                           zFract="0.37741539"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01586"
                           xFract="0.00187915"
                           y3="0.03679"
                           yFract="0.004359"
                           z3="6.32871"
                           zFract="0.28482043"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02459"
                           xFract="-0.00291351"
                           y3="6.34292"
                           yFract="0.75153081"
                           z3="4.20306"
                           zFract="0.18915662"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23395"
                           xFract="0.50165284"
                           y3="4.20583"
                           yFract="0.49832109"
                           z3="6.26466"
                           zFract="0.28193789"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2291"
                           xFract="0.5010782"
                           y3="2.11587"
                           yFract="0.2506955"
                           z3="4.1791"
                           zFract="0.18807831"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33437"
                           xFract="0.75051777"
                           y3="-0.00232"
                           yFract="-0.00027488"
                           z3="8.43066"
                           zFract="0.37941764"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00621"
                           xFract="0.00073578"
                           y3="4.19268"
                           yFract="0.49676303"
                           z3="6.30543"
                           zFract="0.28377273"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00934"
                           xFract="-0.00110664"
                           y3="2.09442"
                           yFract="0.24815403"
                           z3="4.18336"
                           zFract="0.18827003"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31221"
                           xFract="0.74789218"
                           y3="2.1081"
                           yFract="0.24977488"
                           z3="6.33808"
                           zFract="0.28524212"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11623"
                           xFract="0.25073815"
                           y3="-0.0105"
                           yFract="-0.00124408"
                           z3="4.17441"
                           zFract="0.18786724"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22709"
                           xFract="0.50084005"
                           y3="6.3433"
                           yFract="0.75157583"
                           z3="4.20854"
                           zFract="0.18940324"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09973"
                           xFract="0.24878318"
                           y3="0.02648"
                           yFract="0.00313744"
                           z3="8.60821"
                           zFract="0.38740819"/>
                     <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="4.20512"
                           xFract="0.49823697"
                           y3="0.05797"
                           yFract="0.00686848"
                           z3="6.32952"
                           zFract="0.28485689"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19147"
                           xFract="0.49661967"
                           y3="1.97081"
                           yFract="0.23350829"
                           z3="8.49201"
                           zFract="0.38217867"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31903"
                           xFract="0.74870024"
                           y3="6.34226"
                           yFract="0.75145261"
                           z3="6.32398"
                           zFract="0.28460756"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01408"
                           xFract="0.00166825"
                           y3="2.07256"
                           yFract="0.24556398"
                           z3="8.58549"
                           zFract="0.38638569"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12026"
                           xFract="0.25121564"
                           y3="6.38022"
                           yFract="0.75595024"
                           z3="6.35936"
                           zFract="0.28619982"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01046"
                           xFract="0.00123934"
                           y3="6.36079"
                           yFract="0.7536481"
                           z3="8.45134"
                           zFract="0.38034833"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.45956"
                           xFract="0.76535071"
                           y3="4.20559"
                           yFract="0.49829265"
                           z3="8.41275"
                           zFract="0.37861161"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12254"
                           xFract="0.25148578"
                           y3="2.06684"
                           yFract="0.24488626"
                           z3="6.38652"
                           zFract="0.28742214"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11793"
                           xFract="0.25093957"
                           y3="4.22191"
                           yFract="0.5002263"
                           z3="4.21072"
                           zFract="0.18950135"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.0352"
                           xFract="-0.00417062"
                           y3="2.11549"
                           yFract="0.25065047"
                           z3="6.22575"
                           zFract="0.28018677"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09439"
                           xFract="0.24815047"
                           y3="-0.00025"
                           yFract="-0.00002962"
                           z3="6.21501"
                           zFract="0.27970342"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00155213"
                           y3="-0.0035"
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                           z3="4.20124"
                           zFract="0.18907471"/>
                     <atom elementType="O"
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                           xFract="0.00233175"
                           y3="-0.02946"
                           yFract="-0.00349052"
                           z3="8.48139"
                           zFract="0.38170072"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24934716"
                           y3="2.10397"
                           yFract="0.24928555"
                           z3="4.15475"
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                           xFract="0.25221564"
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                           yFract="0.25715403"
                           z3="8.50745"
                           zFract="0.38287354"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50350711"
                           y3="2.22984"
                           yFract="0.26419905"
                           z3="6.21291"
                           zFract="0.27960891"/>
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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="0.75235664"
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                           yFract="0.00559597"
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                           xFract="0.5000"
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                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50041469"
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                           yFract="0.00382346"
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                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</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="4.19833"
                           xFract="0.49743246"
                           y3="4.20955"
                           yFract="0.49876185"
                           z3="9.56054"
                           zFract="0.43026733"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.04364"
                           xFract="0.24213744"
                           y3="4.22466"
                           yFract="0.50055213"
                           z3="8.42171"
                           zFract="0.37901485"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3248"
                           xFract="0.74938389"
                           y3="-0.00894"
                           yFract="-0.00105924"
                           z3="4.2263"
                           zFract="0.19020252"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32574"
                           xFract="0.74949526"
                           y3="4.22943"
                           yFract="0.5011173"
                           z3="4.22747"
                           zFract="0.19025518"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21633"
                           xFract="0.49956517"
                           y3="6.40464"
                           yFract="0.7588436"
                           z3="8.38898"
                           zFract="0.37754185"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01624"
                           xFract="0.00192417"
                           y3="0.03655"
                           yFract="0.00433057"
                           z3="6.3319"
                           zFract="0.284964"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02573"
                           xFract="-0.00304858"
                           y3="6.34107"
                           yFract="0.75131161"
                           z3="4.20364"
                           zFract="0.18918272"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2338"
                           xFract="0.50163507"
                           y3="4.20756"
                           yFract="0.49852607"
                           z3="6.26079"
                           zFract="0.28176373"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22829"
                           xFract="0.50098223"
                           y3="2.11647"
                           yFract="0.25076659"
                           z3="4.18077"
                           zFract="0.18815347"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3314"
                           xFract="0.75016588"
                           y3="-0.00414"
                           yFract="-0.00049052"
                           z3="8.4337"
                           zFract="0.37955446"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0076"
                           xFract="0.00090047"
                           y3="4.19263"
                           yFract="0.49675711"
                           z3="6.30899"
                           zFract="0.28393294"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00902"
                           xFract="-0.00106872"
                           y3="2.09654"
                           yFract="0.24840521"
                           z3="4.18668"
                           zFract="0.18841944"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31364"
                           xFract="0.74806161"
                           y3="2.1072"
                           yFract="0.24966825"
                           z3="6.34046"
                           zFract="0.28534923"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11628"
                           xFract="0.25074408"
                           y3="-0.01103"
                           yFract="-0.00130687"
                           z3="4.17975"
                           zFract="0.18810756"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22706"
                           xFract="0.50083649"
                           y3="6.34306"
                           yFract="0.75154739"
                           z3="4.2086"
                           zFract="0.18940594"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10074"
                           xFract="0.24890284"
                           y3="0.0255"
                           yFract="0.00302133"
                           z3="8.60984"
                           zFract="0.38748155"/>
                     <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="4.20327"
                           xFract="0.49801777"
                           y3="0.05651"
                           yFract="0.0066955"
                           z3="6.33172"
                           zFract="0.2849559"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19072"
                           xFract="0.49653081"
                           y3="1.97049"
                           yFract="0.23347038"
                           z3="8.49551"
                           zFract="0.38233618"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31927"
                           xFract="0.74872867"
                           y3="6.34242"
                           yFract="0.75147156"
                           z3="6.3239"
                           zFract="0.28460396"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01386"
                           xFract="0.00164218"
                           y3="2.07538"
                           yFract="0.2458981"
                           z3="8.58755"
                           zFract="0.3864784"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12175"
                           xFract="0.25139218"
                           y3="6.38228"
                           yFract="0.75619431"
                           z3="6.3595"
                           zFract="0.28620612"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0087"
                           xFract="0.00103081"
                           y3="6.35945"
                           yFract="0.75348934"
                           z3="8.45237"
                           zFract="0.38039469"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.46219"
                           xFract="0.76566232"
                           y3="4.20573"
                           yFract="0.49830924"
                           z3="8.41599"
                           zFract="0.37875743"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12186"
                           xFract="0.25140521"
                           y3="2.06738"
                           yFract="0.24495024"
                           z3="6.38886"
                           zFract="0.28752745"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11722"
                           xFract="0.25085545"
                           y3="4.2230"
                           yFract="0.50035545"
                           z3="4.20945"
                           zFract="0.18944419"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03541"
                           xFract="-0.0041955"
                           y3="2.11568"
                           yFract="0.25067299"
                           z3="6.22313"
                           zFract="0.28006886"/>
                     <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="2.09609"
                           xFract="0.2483519"
                           y3="-0.00174"
                           yFract="-0.00020616"
                           z3="6.21286"
                           zFract="0.27960666"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01047"
                           xFract="-0.00124052"
                           y3="-0.00281"
                           yFract="-0.00033294"
                           z3="4.20339"
                           zFract="0.18917147"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01987"
                           xFract="0.00235427"
                           y3="-0.0298"
                           yFract="-0.00353081"
                           z3="8.48215"
                           zFract="0.38173492"/>
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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="0.24942062"
                           y3="2.10269"
                           yFract="0.24913389"
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                           zFract="0.1870333"/>
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                           xFract="0.25233649"
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                           yFract="0.25724289"
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                           zFract="0.38295095"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50362322"
                           y3="2.23055"
                           yFract="0.26428318"
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.00544194"
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                           xFract="0.74449882"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.2520936"
                           y3="4.23375"
                           yFract="0.50162915"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</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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                  <atomArray>
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                           xFract="0.49747393"
                           y3="4.2092"
                           yFract="0.49872038"
                           z3="9.56361"
                           zFract="0.43040549"/>
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                           x3="2.04138"
                           xFract="0.24186967"
                           y3="4.22444"
                           yFract="0.50052607"
                           z3="8.42174"
                           zFract="0.3790162"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32407"
                           xFract="0.74929739"
                           y3="-0.00943"
                           yFract="-0.0011173"
                           z3="4.22637"
                           zFract="0.19020567"/>
                     <atom elementType="Ni"
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                           x3="6.32625"
                           xFract="0.74955569"
                           y3="4.23021"
                           yFract="0.50120972"
                           z3="4.22683"
                           zFract="0.19022637"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21645"
                           xFract="0.49957938"
                           y3="6.40627"
                           yFract="0.75903673"
                           z3="8.39018"
                           zFract="0.37759586"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01637"
                           xFract="0.00193957"
                           y3="0.0364"
                           yFract="0.0043128"
                           z3="6.33327"
                           zFract="0.28502565"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02615"
                           xFract="-0.00309834"
                           y3="6.34039"
                           yFract="0.75123104"
                           z3="4.20389"
                           zFract="0.18919397"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.23379"
                           xFract="0.50163389"
                           y3="4.20824"
                           yFract="0.49860664"
                           z3="6.25932"
                           zFract="0.28169757"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22801"
                           xFract="0.50094905"
                           y3="2.11664"
                           yFract="0.25078673"
                           z3="4.18156"
                           zFract="0.18818902"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33019"
                           xFract="0.75002251"
                           y3="-0.00487"
                           yFract="-0.00057701"
                           z3="8.4349"
                           zFract="0.37960846"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00807"
                           xFract="0.00095616"
                           y3="4.19267"
                           yFract="0.49676185"
                           z3="6.3104"
                           zFract="0.2839964"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00893"
                           xFract="-0.00105806"
                           y3="2.09737"
                           yFract="0.24850355"
                           z3="4.18804"
                           zFract="0.18848065"/>
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                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31416"
                           xFract="0.74812322"
                           y3="2.10686"
                           yFract="0.24962796"
                           z3="6.34142"
                           zFract="0.28539244"/>
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                           id="a21"
                           x3="2.11629"
                           xFract="0.25074526"
                           y3="-0.01124"
                           yFract="-0.00133175"
                           z3="4.18184"
                           zFract="0.18820162"/>
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                           id="a22"
                           x3="4.22705"
                           xFract="0.50083531"
                           y3="6.34298"
                           yFract="0.75153791"
                           z3="4.20861"
                           zFract="0.18940639"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10108"
                           xFract="0.24894313"
                           y3="0.02505"
                           yFract="0.00296801"
                           z3="8.61039"
                           zFract="0.3875063"/>
                     <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="4.2025"
                           xFract="0.49792654"
                           y3="0.05591"
                           yFract="0.00662441"
                           z3="6.33263"
                           zFract="0.28499685"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19043"
                           xFract="0.49649645"
                           y3="1.97044"
                           yFract="0.23346445"
                           z3="8.49697"
                           zFract="0.38240189"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31938"
                           xFract="0.74874171"
                           y3="6.34242"
                           yFract="0.75147156"
                           z3="6.32386"
                           zFract="0.28460216"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01376"
                           xFract="0.00163033"
                           y3="2.0765"
                           yFract="0.24603081"
                           z3="8.58834"
                           zFract="0.38651395"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="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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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12239"
                           xFract="0.25146801"
                           y3="6.38307"
                           yFract="0.75628791"
                           z3="6.35954"
                           zFract="0.28620792"/>
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                     <bond atomRefs2="a37 a49" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
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               <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>
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                  <atomArray>
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                           x3="4.20176"
                           xFract="0.49783886"
                           y3="4.20603"
                           yFract="0.49834479"
                           z3="9.59128"
                           zFract="0.43165077"/>
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                           xFract="0.23945735"
                           y3="4.22244"
                           yFract="0.5002891"
                           z3="8.42203"
                           zFract="0.37902925"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31748"
                           xFract="0.74851659"
                           y3="-0.01385"
                           yFract="-0.001641"
                           z3="4.22697"
                           zFract="0.19023267"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3308"
                           xFract="0.75009479"
                           y3="4.23731"
                           yFract="0.50205095"
                           z3="4.22101"
                           zFract="0.18996445"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21754"
                           xFract="0.49970853"
                           y3="6.42094"
                           yFract="0.76077488"
                           z3="8.40099"
                           zFract="0.37808236"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01754"
                           xFract="0.0020782"
                           y3="0.03509"
                           yFract="0.00415758"
                           z3="6.34556"
                           zFract="0.28557876"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02996"
                           xFract="-0.00354976"
                           y3="6.33423"
                           yFract="0.75050118"
                           z3="4.2062"
                           zFract="0.18929793"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23374"
                           xFract="0.50162796"
                           y3="4.21434"
                           yFract="0.49932938"
                           z3="6.24608"
                           zFract="0.28110171"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22546"
                           xFract="0.50064692"
                           y3="2.11819"
                           yFract="0.25097038"
                           z3="4.18868"
                           zFract="0.18850945"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31933"
                           xFract="0.74873578"
                           y3="-0.01143"
                           yFract="-0.00135427"
                           z3="8.44569"
                           zFract="0.38009406"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01229"
                           xFract="0.00145616"
                           y3="4.19294"
                           yFract="0.49679384"
                           z3="6.32313"
                           zFract="0.28456931"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00818"
                           xFract="-0.00096919"
                           y3="2.1048"
                           yFract="0.24938389"
                           z3="4.20026"
                           zFract="0.1890306"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3188"
                           xFract="0.74867299"
                           y3="2.1038"
                           yFract="0.2492654"
                           z3="6.35006"
                           zFract="0.28578128"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11634"
                           xFract="0.25075118"
                           y3="-0.01312"
                           yFract="-0.0015545"
                           z3="4.20073"
                           zFract="0.18905176"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22697"
                           xFract="0.50082583"
                           y3="6.34226"
                           yFract="0.75145261"
                           z3="4.20872"
                           zFract="0.18941134"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10415"
                           xFract="0.24930687"
                           y3="0.02104"
                           yFract="0.00249289"
                           z3="8.61537"
                           zFract="0.38773042"/>
                     <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="4.19558"
                           xFract="0.49710664"
                           y3="0.05057"
                           yFract="0.00599171"
                           z3="6.34081"
                           zFract="0.28536499"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.18779"
                           xFract="0.49618365"
                           y3="1.96998"
                           yFract="0.23340995"
                           z3="8.51014"
                           zFract="0.3829946"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32043"
                           xFract="0.74886611"
                           y3="6.34244"
                           yFract="0.75147393"
                           z3="6.3235"
                           zFract="0.28458596"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01278"
                           xFract="0.00151422"
                           y3="2.08658"
                           yFract="0.24722512"
                           z3="8.5954"
                           zFract="0.38683168"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
                           x3="2.12812"
                           xFract="0.25214692"
                           y3="6.39013"
                           yFract="0.75712441"
                           z3="6.3599"
                           zFract="0.28622412"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00102"
                           xFract="0.00012085"
                           y3="6.35524"
                           yFract="0.75299052"
                           z3="8.45656"
                           zFract="0.38058326"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.47129"
                           xFract="0.76674052"
                           y3="4.20641"
                           yFract="0.49838981"
                           z3="8.42968"
                           zFract="0.37937354"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11954"
                           xFract="0.25113033"
                           y3="2.0695"
                           yFract="0.24520142"
                           z3="6.39854"
                           zFract="0.2879631"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11403"
                           xFract="0.25047749"
                           y3="4.22779"
                           yFract="0.50092299"
                           z3="4.20402"
                           zFract="0.18919982"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03604"
                           xFract="-0.00427014"
                           y3="2.11647"
                           yFract="0.25076659"
                           z3="6.21354"
                           zFract="0.27963726"/>
                     <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="2.10285"
                           xFract="0.24915284"
                           y3="-0.00718"
                           yFract="-0.00085071"
                           z3="6.2058"
                           zFract="0.27928893"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.00005"
                           xFract="-0.00000592"
                           y3="0.00013"
                           yFract="0.0000154"
                           z3="4.21278"
                           zFract="0.18959406"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01968"
                           xFract="0.00233175"
                           y3="-0.03097"
                           yFract="-0.00366943"
                           z3="8.48517"
                           zFract="0.38187084"/>
                     <atom elementType="O"
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                           x3="2.1100"
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                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
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                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
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                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
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                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.20065"
                           xFract="0.49770735"
                           y3="4.20715"
                           yFract="0.49847749"
                           z3="9.58322"
                           zFract="0.43128803"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.03079"
                           xFract="0.24061493"
                           y3="4.2234"
                           yFract="0.50040284"
                           z3="8.42241"
                           zFract="0.37904635"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32027"
                           xFract="0.74884716"
                           y3="-0.01201"
                           yFract="-0.00142299"
                           z3="4.22683"
                           zFract="0.19022637"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32921"
                           xFract="0.7499064"
                           y3="4.23456"
                           yFract="0.50172512"
                           z3="4.2238"
                           zFract="0.19009001"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21718"
                           xFract="0.49966588"
                           y3="6.41307"
                           yFract="0.75984242"
                           z3="8.39754"
                           zFract="0.37792709"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01698"
                           xFract="0.00201185"
                           y3="0.03556"
                           yFract="0.00421327"
                           z3="6.34136"
                           zFract="0.28538974"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02825"
                           xFract="-0.00334716"
                           y3="6.33693"
                           yFract="0.75082109"
                           z3="4.20551"
                           zFract="0.18926688"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23404"
                           xFract="0.50166351"
                           y3="4.21182"
                           yFract="0.49903081"
                           z3="6.25144"
                           zFract="0.28134293"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22651"
                           xFract="0.50077133"
                           y3="2.11747"
                           yFract="0.25088507"
                           z3="4.1864"
                           zFract="0.18840684"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32318"
                           xFract="0.74919194"
                           y3="-0.00925"
                           yFract="-0.00109597"
                           z3="8.44198"
                           zFract="0.37992709"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01048"
                           xFract="0.00124171"
                           y3="4.19306"
                           yFract="0.49680806"
                           z3="6.31844"
                           zFract="0.28435824"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00864"
                           xFract="-0.0010237"
                           y3="2.10176"
                           yFract="0.2490237"
                           z3="4.19558"
                           zFract="0.18881998"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31666"
                           xFract="0.74841943"
                           y3="2.10519"
                           yFract="0.24943009"
                           z3="6.3470"
                           zFract="0.28564356"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11603"
                           xFract="0.25071445"
                           y3="-0.0123"
                           yFract="-0.00145735"
                           z3="4.19313"
                           zFract="0.18870972"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2270"
                           xFract="0.50082938"
                           y3="6.34259"
                           yFract="0.75149171"
                           z3="4.20869"
                           zFract="0.18940999"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1026"
                           xFract="0.24912322"
                           y3="0.02219"
                           yFract="0.00262915"
                           z3="8.61373"
                           zFract="0.38765662"/>
                     <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="4.19782"
                           xFract="0.49737204"
                           y3="0.05281"
                           yFract="0.00625711"
                           z3="6.33787"
                           zFract="0.28523267"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.18867"
                           xFract="0.49628791"
                           y3="1.97083"
                           yFract="0.23351066"
                           z3="8.50594"
                           zFract="0.38280558"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32002"
                           xFract="0.74881754"
                           y3="6.34198"
                           yFract="0.75141943"
                           z3="6.32369"
                           zFract="0.28459451"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01298"
                           xFract="0.00153791"
                           y3="2.08281"
                           yFract="0.24677844"
                           z3="8.59321"
                           zFract="0.38673312"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12639"
                           xFract="0.25194194"
                           y3="6.38733"
                           yFract="0.75679265"
                           z3="6.35979"
                           zFract="0.28621917"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00309"
                           xFract="0.00036611"
                           y3="6.35705"
                           yFract="0.75320498"
                           z3="8.45532"
                           zFract="0.38052745"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.46727"
                           xFract="0.76626422"
                           y3="4.20632"
                           yFract="0.49837915"
                           z3="8.42578"
                           zFract="0.37919802"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12074"
                           xFract="0.25127251"
                           y3="2.06897"
                           yFract="0.24513863"
                           z3="6.39573"
                           zFract="0.28783663"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11486"
                           xFract="0.25057583"
                           y3="4.22645"
                           yFract="0.50076422"
                           z3="4.20587"
                           zFract="0.18928308"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03548"
                           xFract="-0.00420379"
                           y3="2.11607"
                           yFract="0.25071919"
                           z3="6.21802"
                           zFract="0.27983888"/>
                     <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="2.10072"
                           xFract="0.24890047"
                           y3="-0.0049"
                           yFract="-0.00058057"
                           z3="6.20949"
                           zFract="0.279455"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.00394"
                           xFract="-0.00046682"
                           y3="-0.00072"
                           yFract="-0.00008531"
                           z3="4.20993"
                           zFract="0.1894658"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01939"
                           xFract="0.00229739"
                           y3="-0.03027"
                           yFract="-0.00358649"
                           z3="8.48442"
                           zFract="0.38183708"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2496955"
                           y3="2.1001"
                           yFract="0.24882701"
                           z3="4.16017"
                           zFract="0.18722637"/>
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                           xFract="0.25264455"
                           y3="2.17234"
                           yFract="0.25738626"
                           z3="8.51435"
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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="0.50385427"
                           y3="2.23217"
                           yFract="0.26447512"
                           z3="6.20831"
                           zFract="0.27940189"/>
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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="0.75088744"
                           y3="0.04108"
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                           z3="6.36953"
                           zFract="0.28665752"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49994787"
                           y3="0.02537"
                           yFract="0.00300592"
                           z3="4.17238"
                           zFract="0.18777588"/>
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                           xFract="0.49439455"
                           y3="-0.07366"
                           yFract="-0.00872749"
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                           zFract="0.38070837"/>
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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="6.33029"
                           xFract="0.75003436"
                           y3="2.11327"
                           yFract="0.25038744"
                           z3="4.1283"
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                     <atom elementType="O"
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                           x3="6.27984"
                           xFract="0.74405687"
                           y3="2.12743"
                           yFract="0.25206517"
                           z3="8.4966"
                           zFract="0.38238524"/>
                     <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="-0.07034"
                           xFract="-0.00833412"
                           y3="6.33522"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.20182"
                           xFract="0.49784597"
                           y3="4.20578"
                           yFract="0.49831517"
                           z3="9.61038"
                           zFract="0.43251035"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.04529"
                           xFract="0.24233294"
                           y3="4.22484"
                           yFract="0.50057346"
                           z3="8.4269"
                           zFract="0.37924842"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32158"
                           xFract="0.74900237"
                           y3="-0.01136"
                           yFract="-0.00134597"
                           z3="4.22776"
                           zFract="0.19026823"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33128"
                           xFract="0.75015166"
                           y3="4.23543"
                           yFract="0.5018282"
                           z3="4.22797"
                           zFract="0.19027768"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21784"
                           xFract="0.49974408"
                           y3="6.39514"
                           yFract="0.75771801"
                           z3="8.40544"
                           zFract="0.37828263"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01613"
                           xFract="0.00191114"
                           y3="0.03505"
                           yFract="0.00415284"
                           z3="6.34788"
                           zFract="0.28568317"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.0266"
                           xFract="-0.00315166"
                           y3="6.33906"
                           yFract="0.75107346"
                           z3="4.2076"
                           zFract="0.18936094"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23654"
                           xFract="0.50195972"
                           y3="4.21114"
                           yFract="0.49895024"
                           z3="6.2519"
                           zFract="0.28136364"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22675"
                           xFract="0.50079976"
                           y3="2.11656"
                           yFract="0.25077725"
                           z3="4.19155"
                           zFract="0.18863861"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31866"
                           xFract="0.7486564"
                           y3="-0.0133"
                           yFract="-0.00157583"
                           z3="8.44754"
                           zFract="0.38017732"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00935"
                           xFract="0.00110782"
                           y3="4.1951"
                           yFract="0.49704976"
                           z3="6.32208"
                           zFract="0.28452205"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01004"
                           xFract="-0.00118957"
                           y3="2.10116"
                           yFract="0.24895261"
                           z3="4.19756"
                           zFract="0.18890909"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31418"
                           xFract="0.74812559"
                           y3="2.1067"
                           yFract="0.249609"
                           z3="6.35063"
                           zFract="0.28580693"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11344"
                           xFract="0.25040758"
                           y3="-0.01168"
                           yFract="-0.00138389"
                           z3="4.19279"
                           zFract="0.18869442"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22704"
                           xFract="0.50083412"
                           y3="6.34295"
                           yFract="0.75153436"
                           z3="4.20886"
                           zFract="0.18941764"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09971"
                           xFract="0.24878081"
                           y3="0.01807"
                           yFract="0.002141"
                           z3="8.61699"
                           zFract="0.38780333"/>
                     <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="4.1931"
                           xFract="0.4968128"
                           y3="0.05369"
                           yFract="0.00636137"
                           z3="6.34091"
                           zFract="0.28536949"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.18709"
                           xFract="0.49610071"
                           y3="1.97677"
                           yFract="0.23421445"
                           z3="8.5156"
                           zFract="0.38324032"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32013"
                           xFract="0.74883057"
                           y3="6.33784"
                           yFract="0.75092891"
                           z3="6.32409"
                           zFract="0.28461251"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01125"
                           xFract="0.00133294"
                           y3="2.08523"
                           yFract="0.24706517"
                           z3="8.5990"
                           zFract="0.3869937"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13147"
                           xFract="0.25254384"
                           y3="6.3876"
                           yFract="0.75682464"
                           z3="6.36015"
                           zFract="0.28623537"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00322"
                           xFract="-0.00038152"
                           y3="6.35967"
                           yFract="0.7535154"
                           z3="8.45773"
                           zFract="0.38063591"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.46056"
                           xFract="0.76546919"
                           y3="4.20768"
                           yFract="0.49854028"
                           z3="8.43508"
                           zFract="0.37961656"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12397"
                           xFract="0.25165521"
                           y3="2.0711"
                           yFract="0.245391"
                           z3="6.40182"
                           zFract="0.28811071"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11202"
                           xFract="0.25023934"
                           y3="4.22991"
                           yFract="0.50117417"
                           z3="4.20492"
                           zFract="0.18924032"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03246"
                           xFract="-0.00384597"
                           y3="2.11505"
                           yFract="0.25059834"
                           z3="6.22719"
                           zFract="0.28025158"/>
                     <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="2.10348"
                           xFract="0.24922749"
                           y3="-0.0020"
                           yFract="-0.00023697"
                           z3="6.21978"
                           zFract="0.27991809"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00518"
                           xFract="-0.00061374"
                           y3="0.00114"
                           yFract="0.00013507"
                           z3="4.21481"
                           zFract="0.18968542"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01611"
                           xFract="0.00190877"
                           y3="-0.02778"
                           yFract="-0.00329147"
                           z3="8.48747"
                           zFract="0.38197435"/>
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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="0.25012085"
                           y3="2.10345"
                           yFract="0.24922393"
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                           zFract="0.18749865"/>
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                           yFract="0.25705095"
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                           zFract="0.3834613"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.50354028"
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                           yFract="0.26442654"
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                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               </molecule>
               <molecule id="calculation.position.26">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.2018"
                           xFract="0.4978436"
                           y3="4.20578"
                           yFract="0.49831517"
                           z3="9.61101"
                           zFract="0.4325387"/>
                     <atom elementType="Ni"
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                           x3="2.04595"
                           xFract="0.24241114"
                           y3="4.22493"
                           yFract="0.50058412"
                           z3="8.42719"
                           zFract="0.37926148"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32168"
                           xFract="0.74901422"
                           y3="-0.01135"
                           yFract="-0.00134479"
                           z3="4.22783"
                           zFract="0.19027138"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33139"
                           xFract="0.75016469"
                           y3="4.23548"
                           yFract="0.50183412"
                           z3="4.22823"
                           zFract="0.19028938"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2179"
                           xFract="0.49975118"
                           y3="6.39426"
                           yFract="0.75761374"
                           z3="8.40591"
                           zFract="0.37830378"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01606"
                           xFract="0.00190284"
                           y3="0.03505"
                           yFract="0.00415284"
                           z3="6.34825"
                           zFract="0.28569982"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02652"
                           xFract="-0.00314218"
                           y3="6.33921"
                           yFract="0.75109123"
                           z3="4.20773"
                           zFract="0.18936679"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23667"
                           xFract="0.50197512"
                           y3="4.21112"
                           yFract="0.49894787"
                           z3="6.25194"
                           zFract="0.28136544"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22676"
                           xFract="0.50080095"
                           y3="2.11651"
                           yFract="0.25077133"
                           z3="4.19181"
                           zFract="0.18865032"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31839"
                           xFract="0.74862441"
                           y3="-0.01354"
                           yFract="-0.00160427"
                           z3="8.44788"
                           zFract="0.38019262"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0093"
                           xFract="0.0011019"
                           y3="4.19521"
                           yFract="0.4970628"
                           z3="6.32232"
                           zFract="0.28453285"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01012"
                           xFract="-0.00119905"
                           y3="2.10111"
                           yFract="0.24894668"
                           z3="4.1977"
                           zFract="0.18891539"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31403"
                           xFract="0.74810782"
                           y3="2.10678"
                           yFract="0.24961848"
                           z3="6.35086"
                           zFract="0.28581728"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11327"
                           xFract="0.25038744"
                           y3="-0.01163"
                           yFract="-0.00137796"
                           z3="4.19277"
                           zFract="0.18869352"/>
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                           id="a22"
                           x3="4.22706"
                           xFract="0.50083649"
                           y3="6.34299"
                           yFract="0.7515391"
                           z3="4.20888"
                           zFract="0.18941854"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09952"
                           xFract="0.24875829"
                           y3="0.01784"
                           yFract="0.00211374"
                           z3="8.61718"
                           zFract="0.38781188"/>
                     <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="4.19282"
                           xFract="0.49677962"
                           y3="0.05375"
                           yFract="0.00636848"
                           z3="6.34111"
                           zFract="0.28537849"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.1870"
                           xFract="0.49609005"
                           y3="1.97711"
                           yFract="0.23425474"
                           z3="8.5162"
                           zFract="0.38326733"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32014"
                           xFract="0.74883175"
                           y3="6.33761"
                           yFract="0.75090166"
                           z3="6.32414"
                           zFract="0.28461476"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01114"
                           xFract="0.00131991"
                           y3="2.08537"
                           yFract="0.24708175"
                           z3="8.59934"
                           zFract="0.387009"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
                           x3="2.13177"
                           xFract="0.25257938"
                           y3="6.38761"
                           yFract="0.75682583"
                           z3="6.36016"
                           zFract="0.28623582"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00361"
                           xFract="-0.00042773"
                           y3="6.35977"
                           yFract="0.75352725"
                           z3="8.45789"
                           zFract="0.38064311"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.46017"
                           xFract="0.76542299"
                           y3="4.20776"
                           yFract="0.49854976"
                           z3="8.43567"
                           zFract="0.37964311"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12414"
                           xFract="0.25167536"
                           y3="2.07125"
                           yFract="0.24540877"
                           z3="6.40218"
                           zFract="0.28812691"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11186"
                           xFract="0.25022038"
                           y3="4.23008"
                           yFract="0.50119431"
                           z3="4.2049"
                           zFract="0.18923942"/>
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
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                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
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                     <bond atomRefs2="a41 a64" order="S"/>
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                     <bond atomRefs2="a41 a77" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.20161"
                           xFract="0.49782109"
                           y3="4.20577"
                           yFract="0.49831398"
                           z3="9.61668"
                           zFract="0.43279388"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.05189"
                           xFract="0.24311493"
                           y3="4.22571"
                           yFract="0.50067654"
                           z3="8.42982"
                           zFract="0.37937984"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32257"
                           xFract="0.74911967"
                           y3="-0.01118"
                           yFract="-0.00132464"
                           z3="4.22848"
                           zFract="0.19030063"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33238"
                           xFract="0.75028199"
                           y3="4.23596"
                           yFract="0.501891"
                           z3="4.23052"
                           zFract="0.19039244"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21846"
                           xFract="0.49981754"
                           y3="6.38631"
                           yFract="0.7566718"
                           z3="8.41008"
                           zFract="0.37849145"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01545"
                           xFract="0.00183057"
                           y3="0.03501"
                           yFract="0.0041481"
                           z3="6.35163"
                           zFract="0.28585194"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02579"
                           xFract="-0.00305569"
                           y3="6.34056"
                           yFract="0.75125118"
                           z3="4.20887"
                           zFract="0.18941809"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23788"
                           xFract="0.50211848"
                           y3="4.21099"
                           yFract="0.49893246"
                           z3="6.25236"
                           zFract="0.28138434"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22691"
                           xFract="0.50081872"
                           y3="2.11606"
                           yFract="0.25071801"
                           z3="4.19419"
                           zFract="0.18875743"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31591"
                           xFract="0.74833057"
                           y3="-0.01563"
                           yFract="-0.0018519"
                           z3="8.45096"
                           zFract="0.38033123"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0088"
                           xFract="0.00104265"
                           y3="4.19618"
                           yFract="0.49717773"
                           z3="6.32453"
                           zFract="0.28463231"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01079"
                           xFract="-0.00127844"
                           y3="2.10067"
                           yFract="0.24889455"
                           z3="4.1989"
                           zFract="0.1889694"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31274"
                           xFract="0.74795498"
                           y3="2.10745"
                           yFract="0.24969787"
                           z3="6.35288"
                           zFract="0.28590819"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11168"
                           xFract="0.25019905"
                           y3="-0.01113"
                           yFract="-0.00131872"
                           z3="4.19256"
                           zFract="0.18868407"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22724"
                           xFract="0.50085782"
                           y3="6.3433"
                           yFract="0.75157583"
                           z3="4.20913"
                           zFract="0.18942979"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09783"
                           xFract="0.24855806"
                           y3="0.01575"
                           yFract="0.00186611"
                           z3="8.61892"
                           zFract="0.38789019"/>
                     <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="4.19036"
                           xFract="0.49648815"
                           y3="0.05431"
                           yFract="0.00643483"
                           z3="6.34294"
                           zFract="0.28546085"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.18621"
                           xFract="0.49599645"
                           y3="1.98018"
                           yFract="0.23461848"
                           z3="8.52155"
                           zFract="0.3835081"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3202"
                           xFract="0.74883886"
                           y3="6.33547"
                           yFract="0.7506481"
                           z3="6.32458"
                           zFract="0.28463456"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01017"
                           xFract="0.00120498"
                           y3="2.0866"
                           yFract="0.24722749"
                           z3="8.60243"
                           zFract="0.38714806"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13444"
                           xFract="0.25289573"
                           y3="6.38766"
                           yFract="0.75683175"
                           z3="6.36031"
                           zFract="0.28624257"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00711"
                           xFract="-0.00084242"
                           y3="6.36066"
                           yFract="0.7536327"
                           z3="8.45939"
                           zFract="0.38071062"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.45672"
                           xFract="0.76501422"
                           y3="4.2085"
                           yFract="0.49863744"
                           z3="8.44094"
                           zFract="0.37988029"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1257"
                           xFract="0.25186019"
                           y3="2.07262"
                           yFract="0.24557109"
                           z3="6.40543"
                           zFract="0.28827318"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11036"
                           xFract="0.25004265"
                           y3="4.23162"
                           yFract="0.50137678"
                           z3="4.2047"
                           zFract="0.18923042"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03094"
                           xFract="-0.00366588"
                           y3="2.11436"
                           yFract="0.25051659"
                           z3="6.23297"
                           zFract="0.2805117"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10492"
                           xFract="0.2493981"
                           y3="-0.00047"
                           yFract="-0.00005569"
                           z3="6.22587"
                           zFract="0.28019217"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00072749"
                           y3="0.00235"
                           yFract="0.00027844"
                           z3="4.21763"
                           zFract="0.18981233"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01394"
                           xFract="0.00165166"
                           y3="-0.02585"
                           yFract="-0.0030628"
                           z3="8.48953"
                           zFract="0.38206706"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11312"
                           xFract="0.25036967"
                           y3="2.1055"
                           yFract="0.24946682"
                           z3="4.17006"
                           zFract="0.18767147"/>
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                           x3="2.13327"
                           xFract="0.25275711"
                           y3="2.16782"
                           yFract="0.25685071"
                           z3="8.52445"
                           zFract="0.38363861"/>
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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="4.24839"
                           xFract="0.50336374"
                           y3="2.2322"
                           yFract="0.26447867"
                           z3="6.21682"
                           zFract="0.27978488"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74918602"
                           y3="0.02836"
                           yFract="0.00336019"
                           z3="6.38212"
                           zFract="0.28722412"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.20145"
                           xFract="0.49780213"
                           y3="4.20576"
                           yFract="0.4983128"
                           z3="9.62129"
                           zFract="0.43300135"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.05673"
                           xFract="0.24368839"
                           y3="4.22635"
                           yFract="0.50075237"
                           z3="8.43195"
                           zFract="0.3794757"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3233"
                           xFract="0.74920616"
                           y3="-0.01105"
                           yFract="-0.00130924"
                           z3="4.22901"
                           zFract="0.19032448"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33318"
                           xFract="0.75037678"
                           y3="4.23635"
                           yFract="0.5019372"
                           z3="4.23238"
                           zFract="0.19047615"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21891"
                           xFract="0.49987085"
                           y3="6.37985"
                           yFract="0.7559064"
                           z3="8.41347"
                           zFract="0.37864401"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01496"
                           xFract="0.00177251"
                           y3="0.03498"
                           yFract="0.00414455"
                           z3="6.35438"
                           zFract="0.2859757"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.0252"
                           xFract="-0.00298578"
                           y3="6.34166"
                           yFract="0.75138152"
                           z3="4.20979"
                           zFract="0.1894595"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23886"
                           xFract="0.5022346"
                           y3="4.21089"
                           yFract="0.49892062"
                           z3="6.2527"
                           zFract="0.28139964"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22703"
                           xFract="0.50083294"
                           y3="2.1157"
                           yFract="0.25067536"
                           z3="4.19612"
                           zFract="0.18884428"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31389"
                           xFract="0.74809123"
                           y3="-0.01732"
                           yFract="-0.00205213"
                           z3="8.45347"
                           zFract="0.38044419"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00839"
                           xFract="0.00099408"
                           y3="4.19697"
                           yFract="0.49727133"
                           z3="6.32633"
                           zFract="0.28471332"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01133"
                           xFract="-0.00134242"
                           y3="2.10031"
                           yFract="0.2488519"
                           z3="4.19988"
                           zFract="0.1890135"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31169"
                           xFract="0.74783057"
                           y3="2.1080"
                           yFract="0.24976303"
                           z3="6.35452"
                           zFract="0.285982"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11039"
                           xFract="0.25004621"
                           y3="-0.01072"
                           yFract="-0.00127014"
                           z3="4.19238"
                           zFract="0.18867597"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22738"
                           xFract="0.50087441"
                           y3="6.34355"
                           yFract="0.75160545"
                           z3="4.20932"
                           zFract="0.18943834"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09645"
                           xFract="0.24839455"
                           y3="0.01406"
                           yFract="0.00166588"
                           z3="8.62033"
                           zFract="0.38795365"/>
                     <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="4.18837"
                           xFract="0.49625237"
                           y3="0.05477"
                           yFract="0.00648934"
                           z3="6.34443"
                           zFract="0.2855279"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.18557"
                           xFract="0.49592062"
                           y3="1.98267"
                           yFract="0.23491351"
                           z3="8.5259"
                           zFract="0.38370387"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32025"
                           xFract="0.74884479"
                           y3="6.33374"
                           yFract="0.75044313"
                           z3="6.32493"
                           zFract="0.28465032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00939"
                           xFract="0.00111256"
                           y3="2.0876"
                           yFract="0.24734597"
                           z3="8.60494"
                           zFract="0.38726103"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13662"
                           xFract="0.25315403"
                           y3="6.3877"
                           yFract="0.75683649"
                           z3="6.36042"
                           zFract="0.28624752"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00995"
                           xFract="-0.00117891"
                           y3="6.36139"
                           yFract="0.75371919"
                           z3="8.46061"
                           zFract="0.38076553"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.45392"
                           xFract="0.76468246"
                           y3="4.2091"
                           yFract="0.49870853"
                           z3="8.44523"
                           zFract="0.38007336"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12697"
                           xFract="0.25201066"
                           y3="2.07373"
                           yFract="0.24570261"
                           z3="6.40806"
                           zFract="0.28839154"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10915"
                           xFract="0.24989929"
                           y3="4.23286"
                           yFract="0.5015237"
                           z3="4.20454"
                           zFract="0.18922322"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02983"
                           xFract="-0.00353436"
                           y3="2.11386"
                           yFract="0.25045735"
                           z3="6.2372"
                           zFract="0.28070207"/>
                     <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="2.10598"
                           xFract="0.2495237"
                           y3="0.00066"
                           yFract="0.0000782"
                           z3="6.23032"
                           zFract="0.28039244"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00683"
                           xFract="-0.00080924"
                           y3="0.00323"
                           yFract="0.0003827"
                           z3="4.2197"
                           zFract="0.18990549"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01236"
                           xFract="0.00146445"
                           y3="-0.02445"
                           yFract="-0.00289692"
                           z3="8.49103"
                           zFract="0.38213456"/>
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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="0.25055213"
                           y3="2.1070"
                           yFract="0.24964455"
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                           zFract="0.18779748"/>
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                           xFract="0.25279739"
                           y3="2.16657"
                           yFract="0.25670261"
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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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                           y3="2.23252"
                           yFract="0.26451659"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.25255687"
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                           yFract="0.5041872"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               <molecule id="calculation.position.31">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.49779502"
                           y3="4.20576"
                           yFract="0.4983128"
                           z3="9.6215"
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                           yFract="0.50074408"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           x3="6.32337"
                           xFract="0.74921445"
                           y3="-0.01124"
                           yFract="-0.00133175"
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                           zFract="0.19033078"/>
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                           xFract="0.75037441"
                           y3="4.23647"
                           yFract="0.50195142"
                           z3="4.23237"
                           zFract="0.1904757"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.49989455"
                           y3="6.38118"
                           yFract="0.75606398"
                           z3="8.4137"
                           zFract="0.37865437"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
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                           xFract="0.00175948"
                           y3="0.03516"
                           yFract="0.00416588"
                           z3="6.35452"
                           zFract="0.285982"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.0254"
                           xFract="-0.00300948"
                           y3="6.34174"
                           yFract="0.751391"
                           z3="4.20986"
                           zFract="0.18946265"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50221919"
                           y3="4.21118"
                           yFract="0.49895498"
                           z3="6.25268"
                           zFract="0.28139874"/>
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                           x3="4.22701"
                           xFract="0.50083057"
                           y3="2.11578"
                           yFract="0.25068483"
                           z3="4.19592"
                           zFract="0.18883528"/>
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                           x3="6.31369"
                           xFract="0.74806754"
                           y3="-0.01737"
                           yFract="-0.00205806"
                           z3="8.45378"
                           zFract="0.38045815"/>
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                           x3="0.00854"
                           xFract="0.00101185"
                           y3="4.19688"
                           yFract="0.49726066"
                           z3="6.32672"
                           zFract="0.28473087"/>
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                           x3="-0.01126"
                           xFract="-0.00133412"
                           y3="2.10034"
                           yFract="0.24885545"
                           z3="4.2002"
                           zFract="0.1890279"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.31178"
                           xFract="0.74784123"
                           y3="2.10787"
                           yFract="0.24974763"
                           z3="6.35476"
                           zFract="0.2859928"/>
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                           xFract="0.25002844"
                           y3="-0.01061"
                           yFract="-0.00125711"
                           z3="4.19263"
                           zFract="0.18868722"/>
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                           xFract="0.50088981"
                           y3="6.34363"
                           yFract="0.75161493"
                           z3="4.20947"
                           zFract="0.18944509"/>
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                           x3="2.09635"
                           xFract="0.2483827"
                           y3="0.01411"
                           yFract="0.0016718"
                           z3="8.62041"
                           zFract="0.38795725"/>
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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="0.49624408"
                           y3="0.05477"
                           yFract="0.00648934"
                           z3="6.34472"
                           zFract="0.28554095"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.18557"
                           xFract="0.49592062"
                           y3="1.98258"
                           yFract="0.23490284"
                           z3="8.52625"
                           zFract="0.38371962"/>
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                           id="a28"
                           x3="6.32027"
                           xFract="0.74884716"
                           y3="6.33382"
                           yFract="0.75045261"
                           z3="6.32514"
                           zFract="0.28465977"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00932"
                           xFract="0.00110427"
                           y3="2.08767"
                           yFract="0.24735427"
                           z3="8.60506"
                           zFract="0.38726643"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.13668"
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                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.20078"
                           xFract="0.49772275"
                           y3="4.2057"
                           yFract="0.49830569"
                           z3="9.62346"
                           zFract="0.43309901"/>
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                           x3="2.04115"
                           xFract="0.24184242"
                           y3="4.22571"
                           yFract="0.50067654"
                           z3="8.43446"
                           zFract="0.37958866"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3240"
                           xFract="0.7492891"
                           y3="-0.0130"
                           yFract="-0.00154028"
                           z3="4.23037"
                           zFract="0.19038569"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33298"
                           xFract="0.75035308"
                           y3="4.23759"
                           yFract="0.50208412"
                           z3="4.23229"
                           zFract="0.1904721"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22088"
                           xFract="0.50010427"
                           y3="6.39316"
                           yFract="0.75748341"
                           z3="8.41573"
                           zFract="0.37874572"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01391"
                           xFract="0.0016481"
                           y3="0.03672"
                           yFract="0.00435071"
                           z3="6.35577"
                           zFract="0.28603825"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02718"
                           xFract="-0.00322038"
                           y3="6.34247"
                           yFract="0.75147749"
                           z3="4.21047"
                           zFract="0.1894901"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23757"
                           xFract="0.50208175"
                           y3="4.21387"
                           yFract="0.4992737"
                           z3="6.25251"
                           zFract="0.28139109"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22683"
                           xFract="0.50080924"
                           y3="2.11644"
                           yFract="0.25076303"
                           z3="4.19408"
                           zFract="0.18875248"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31189"
                           xFract="0.74785427"
                           y3="-0.01782"
                           yFract="-0.00211137"
                           z3="8.45658"
                           zFract="0.38058416"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00989"
                           xFract="0.0011718"
                           y3="4.19604"
                           yFract="0.49716114"
                           z3="6.33024"
                           zFract="0.28488929"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.0106"
                           xFract="-0.00125592"
                           y3="2.10064"
                           yFract="0.248891"
                           z3="4.20307"
                           zFract="0.18915707"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31258"
                           xFract="0.74793602"
                           y3="2.10669"
                           yFract="0.24960782"
                           z3="6.3569"
                           zFract="0.28608911"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10883"
                           xFract="0.24986137"
                           y3="-0.00965"
                           yFract="-0.00114336"
                           z3="4.19488"
                           zFract="0.18878848"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2286"
                           xFract="0.50101896"
                           y3="6.3444"
                           yFract="0.75170616"
                           z3="4.21076"
                           zFract="0.18950315"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09544"
                           xFract="0.24827488"
                           y3="0.01456"
                           yFract="0.00172512"
                           z3="8.62109"
                           zFract="0.38798785"/>
                     <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="4.18775"
                           xFract="0.49617891"
                           y3="0.05477"
                           yFract="0.00648934"
                           z3="6.34736"
                           zFract="0.28565977"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.18556"
                           xFract="0.49591943"
                           y3="1.98173"
                           yFract="0.23480213"
                           z3="8.52941"
                           zFract="0.38386184"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32054"
                           xFract="0.74887915"
                           y3="6.33456"
                           yFract="0.75054028"
                           z3="6.32697"
                           zFract="0.28474212"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0087"
                           xFract="0.00103081"
                           y3="2.0883"
                           yFract="0.24742891"
                           z3="8.60608"
                           zFract="0.38731233"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13726"
                           xFract="0.25322986"
                           y3="6.38809"
                           yFract="0.7568827"
                           z3="6.36022"
                           zFract="0.28623852"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0120"
                           xFract="-0.0014218"
                           y3="6.35721"
                           yFract="0.75322393"
                           z3="8.46309"
                           zFract="0.38087714"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.4556"
                           xFract="0.76488152"
                           y3="4.20913"
                           yFract="0.49871209"
                           z3="8.45005"
                           zFract="0.38029028"/>
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                           id="a40"
                           x3="2.12524"
                           xFract="0.25180569"
                           y3="2.07594"
                           yFract="0.24596445"
                           z3="6.40967"
                           zFract="0.288464"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10878"
                           xFract="0.24985545"
                           y3="4.23101"
                           yFract="0.5013045"
                           z3="4.2065"
                           zFract="0.18931143"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.0321"
                           xFract="-0.00380332"
                           y3="2.11359"
                           yFract="0.25042536"
                           z3="6.23796"
                           zFract="0.28073627"/>
                     <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="2.10569"
                           xFract="0.24948934"
                           y3="-0.00123"
                           yFract="-0.00014573"
                           z3="6.22809"
                           zFract="0.28029208"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00691"
                           xFract="-0.00081872"
                           y3="0.00435"
                           yFract="0.0005154"
                           z3="4.22027"
                           zFract="0.18993114"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01074"
                           xFract="0.00127251"
                           y3="-0.02145"
                           yFract="-0.00254147"
                           z3="8.49332"
                           zFract="0.38223762"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
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                     <bond atomRefs2="a18 a21" order="S"/>
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                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a50" 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 a58" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.20095"
                           xFract="0.49774289"
                           y3="4.20501"
                           yFract="0.49822393"
                           z3="9.63525"
                           zFract="0.43362961"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.03374"
                           xFract="0.24096445"
                           y3="4.2255"
                           yFract="0.50065166"
                           z3="8.43653"
                           zFract="0.37968182"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32426"
                           xFract="0.74931991"
                           y3="-0.01416"
                           yFract="-0.00167773"
                           z3="4.23124"
                           zFract="0.19042484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33285"
                           xFract="0.75033768"
                           y3="4.23829"
                           yFract="0.50216706"
                           z3="4.23218"
                           zFract="0.19046715"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22179"
                           xFract="0.50021209"
                           y3="6.40028"
                           yFract="0.75832701"
                           z3="8.41734"
                           zFract="0.37881818"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01334"
                           xFract="0.00158057"
                           y3="0.03765"
                           yFract="0.0044609"
                           z3="6.35669"
                           zFract="0.28607966"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02823"
                           xFract="-0.00334479"
                           y3="6.34287"
                           yFract="0.75152488"
                           z3="4.21089"
                           zFract="0.189509"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23667"
                           xFract="0.50197512"
                           y3="4.21552"
                           yFract="0.49946919"
                           z3="6.25287"
                           zFract="0.28140729"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22684"
                           xFract="0.50081043"
                           y3="2.11699"
                           yFract="0.2508282"
                           z3="4.19312"
                           zFract="0.18870927"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31107"
                           xFract="0.74775711"
                           y3="-0.01799"
                           yFract="-0.00213152"
                           z3="8.45859"
                           zFract="0.38067462"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01067"
                           xFract="0.00126422"
                           y3="4.19549"
                           yFract="0.49709597"
                           z3="6.33214"
                           zFract="0.2849748"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01028"
                           xFract="-0.00121801"
                           y3="2.10096"
                           yFract="0.24892891"
                           z3="4.20482"
                           zFract="0.18923582"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31274"
                           xFract="0.74795498"
                           y3="2.10602"
                           yFract="0.24952844"
                           z3="6.35837"
                           zFract="0.28615527"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10795"
                           xFract="0.24975711"
                           y3="-0.00906"
                           yFract="-0.00107346"
                           z3="4.19631"
                           zFract="0.18885284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22934"
                           xFract="0.50110664"
                           y3="6.34492"
                           yFract="0.75176777"
                           z3="4.21178"
                           zFract="0.18954905"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09455"
                           xFract="0.24816943"
                           y3="0.01501"
                           yFract="0.00177844"
                           z3="8.62153"
                           zFract="0.38800765"/>
                     <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="4.1874"
                           xFract="0.49613744"
                           y3="0.05507"
                           yFract="0.00652488"
                           z3="6.34902"
                           zFract="0.28573447"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.18548"
                           xFract="0.49590995"
                           y3="1.98113"
                           yFract="0.23473104"
                           z3="8.53146"
                           zFract="0.3839541"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32065"
                           xFract="0.74889218"
                           y3="6.33502"
                           yFract="0.75059479"
                           z3="6.32852"
                           zFract="0.28481188"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00822"
                           xFract="0.00097393"
                           y3="2.08821"
                           yFract="0.24741825"
                           z3="8.60687"
                           zFract="0.38734788"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1376"
                           xFract="0.25327014"
                           y3="6.38832"
                           yFract="0.75690995"
                           z3="6.36028"
                           zFract="0.28624122"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01319"
                           xFract="-0.0015628"
                           y3="6.35524"
                           yFract="0.75299052"
                           z3="8.46474"
                           zFract="0.3809514"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.45629"
                           xFract="0.76496327"
                           y3="4.20908"
                           yFract="0.49870616"
                           z3="8.45303"
                           zFract="0.38042439"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12444"
                           xFract="0.2517109"
                           y3="2.07719"
                           yFract="0.24611256"
                           z3="6.41071"
                           zFract="0.2885108"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10858"
                           xFract="0.24983175"
                           y3="4.22993"
                           yFract="0.50117654"
                           z3="4.20782"
                           zFract="0.18937084"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03368"
                           xFract="-0.00399052"
                           y3="2.11367"
                           yFract="0.25043483"
                           z3="6.23843"
                           zFract="0.28075743"/>
                     <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="2.10525"
                           xFract="0.2494372"
                           y3="-0.00223"
                           yFract="-0.00026422"
                           z3="6.22667"
                           zFract="0.28022817"/>
                     <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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                           xFract="-0.00083057"
                           y3="0.00512"
                           yFract="0.00060664"
                           z3="4.22059"
                           zFract="0.18994554"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00964"
                           xFract="0.00114218"
                           y3="-0.01967"
                           yFract="-0.00233057"
                           z3="8.49486"
                           zFract="0.38230693"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25056398"
                           y3="2.10745"
                           yFract="0.24969787"
                           z3="4.17739"
                           zFract="0.18800135"/>
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                           xFract="0.25318246"
                           y3="2.16668"
                           yFract="0.25671564"
                           z3="8.53199"
                           zFract="0.38397795"/>
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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="0.50349526"
                           y3="2.24181"
                           yFract="0.2656173"
                           z3="6.22123"
                           zFract="0.27998335"/>
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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="0.74884834"
                           y3="0.02256"
                           yFract="0.00267299"
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                           zFract="0.28739649"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49962678"
                           y3="0.00073"
                           yFract="0.00008649"
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                           zFract="0.18830153"/>
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                           xFract="0.49380332"
                           y3="-0.07459"
                           yFract="-0.00883768"
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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="6.32472"
                           xFract="0.74937441"
                           y3="2.1149"
                           yFract="0.25058057"
                           z3="4.15076"
                           zFract="0.18680288"/>
                     <atom elementType="O"
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                           x3="6.26644"
                           xFract="0.74246919"
                           y3="2.1273"
                           yFract="0.25204976"
                           z3="8.50792"
                           zFract="0.38289469"/>
                     <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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                           xFract="-0.01163507"
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                           yFract="0.75119431"
                           z3="6.31323"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
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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="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</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="4.20013"
                           xFract="0.49764573"
                           y3="4.20538"
                           yFract="0.49826777"
                           z3="9.63943"
                           zFract="0.43381773"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.03513"
                           xFract="0.24112915"
                           y3="4.22581"
                           yFract="0.50068839"
                           z3="8.43859"
                           zFract="0.37977453"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32419"
                           xFract="0.74931161"
                           y3="-0.01458"
                           yFract="-0.00172749"
                           z3="4.23175"
                           zFract="0.19044779"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33281"
                           xFract="0.75033294"
                           y3="4.23852"
                           yFract="0.50219431"
                           z3="4.23229"
                           zFract="0.1904721"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22166"
                           xFract="0.50019668"
                           y3="6.40045"
                           yFract="0.75834716"
                           z3="8.41887"
                           zFract="0.37888704"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01311"
                           xFract="0.00155332"
                           y3="0.0378"
                           yFract="0.00447867"
                           z3="6.35755"
                           zFract="0.28611836"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.0283"
                           xFract="-0.00335308"
                           y3="6.34293"
                           yFract="0.75153199"
                           z3="4.21121"
                           zFract="0.1895234"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23615"
                           xFract="0.50191351"
                           y3="4.21587"
                           yFract="0.49951066"
                           z3="6.25406"
                           zFract="0.28146085"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22713"
                           xFract="0.50084479"
                           y3="2.11749"
                           yFract="0.25088744"
                           z3="4.19348"
                           zFract="0.18872547"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31131"
                           xFract="0.74778555"
                           y3="-0.01796"
                           yFract="-0.00212796"
                           z3="8.46011"
                           zFract="0.38074302"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01071"
                           xFract="0.00126896"
                           y3="4.19538"
                           yFract="0.49708294"
                           z3="6.33219"
                           zFract="0.28497705"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.0105"
                           xFract="-0.00124408"
                           y3="2.10135"
                           yFract="0.24897512"
                           z3="4.20526"
                           zFract="0.18925563"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31189"
                           xFract="0.74785427"
                           y3="2.10606"
                           yFract="0.24953318"
                           z3="6.35923"
                           zFract="0.28619397"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10756"
                           xFract="0.2497109"
                           y3="-0.00892"
                           yFract="-0.00105687"
                           z3="4.19669"
                           zFract="0.18886994"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22968"
                           xFract="0.50114692"
                           y3="6.34519"
                           yFract="0.75179976"
                           z3="4.21267"
                           zFract="0.18958911"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09348"
                           xFract="0.24804265"
                           y3="0.01537"
                           yFract="0.00182109"
                           z3="8.62183"
                           zFract="0.38802115"/>
                     <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="4.1871"
                           xFract="0.4961019"
                           y3="0.05594"
                           yFract="0.00662796"
                           z3="6.34968"
                           zFract="0.28576418"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.18525"
                           xFract="0.4958827"
                           y3="1.98098"
                           yFract="0.23471327"
                           z3="8.5326"
                           zFract="0.3840054"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32057"
                           xFract="0.7488827"
                           y3="6.33491"
                           yFract="0.75058175"
                           z3="6.32999"
                           zFract="0.28487804"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00777"
                           xFract="0.00092062"
                           y3="2.08725"
                           yFract="0.2473045"
                           z3="8.60768"
                           zFract="0.38738434"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13779"
                           xFract="0.25329265"
                           y3="6.38835"
                           yFract="0.75691351"
                           z3="6.36074"
                           zFract="0.28626193"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01386"
                           xFract="-0.00164218"
                           y3="6.35562"
                           yFract="0.75303555"
                           z3="8.4660"
                           zFract="0.3810081"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.45571"
                           xFract="0.76489455"
                           y3="4.20896"
                           yFract="0.49869194"
                           z3="8.45484"
                           zFract="0.38050585"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12472"
                           xFract="0.25174408"
                           y3="2.07764"
                           yFract="0.24616588"
                           z3="6.41158"
                           zFract="0.28854995"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10844"
                           xFract="0.24981517"
                           y3="4.22973"
                           yFract="0.50115284"
                           z3="4.20864"
                           zFract="0.18940774"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03469"
                           xFract="-0.00411019"
                           y3="2.11417"
                           yFract="0.25049408"
                           z3="6.23904"
                           zFract="0.28078488"/>
                     <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="2.10458"
                           xFract="0.24935782"
                           y3="-0.0022"
                           yFract="-0.00026066"
                           z3="6.22644"
                           zFract="0.28021782"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00727"
                           xFract="-0.00086137"
                           y3="0.00573"
                           yFract="0.00067891"
                           z3="4.22082"
                           zFract="0.1899559"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00876"
                           xFract="0.00103791"
                           y3="-0.01884"
                           yFract="-0.00223223"
                           z3="8.49601"
                           zFract="0.38235869"/>
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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="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               <molecule id="calculation.position.38">
                  <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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                           x3="4.1989"
                           xFract="0.4975"
                           y3="4.20594"
                           yFract="0.49833412"
                           z3="9.6457"
                           zFract="0.43409991"/>
                     <atom elementType="Ni"
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                           xFract="0.24137678"
                           y3="4.22627"
                           yFract="0.50074289"
                           z3="8.44169"
                           zFract="0.37991404"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3241"
                           xFract="0.74930095"
                           y3="-0.01521"
                           yFract="-0.00180213"
                           z3="4.23253"
                           zFract="0.1904829"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33276"
                           xFract="0.75032701"
                           y3="4.23886"
                           yFract="0.5022346"
                           z3="4.23246"
                           zFract="0.19047975"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22148"
                           xFract="0.50017536"
                           y3="6.4007"
                           yFract="0.75837678"
                           z3="8.42115"
                           zFract="0.37898965"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01276"
                           xFract="0.00151185"
                           y3="0.03803"
                           yFract="0.00450592"
                           z3="6.35885"
                           zFract="0.28617687"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02841"
                           xFract="-0.00336611"
                           y3="6.34302"
                           yFract="0.75154265"
                           z3="4.21169"
                           zFract="0.189545"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23537"
                           xFract="0.50182109"
                           y3="4.2164"
                           yFract="0.49957346"
                           z3="6.25586"
                           zFract="0.28154185"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22756"
                           xFract="0.50089573"
                           y3="2.11825"
                           yFract="0.25097749"
                           z3="4.19401"
                           zFract="0.18874932"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31168"
                           xFract="0.74782938"
                           y3="-0.01791"
                           yFract="-0.00212204"
                           z3="8.4624"
                           zFract="0.38084608"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01077"
                           xFract="0.00127607"
                           y3="4.19523"
                           yFract="0.49706517"
                           z3="6.33227"
                           zFract="0.28498065"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01083"
                           xFract="-0.00128318"
                           y3="2.10194"
                           yFract="0.24904502"
                           z3="4.20592"
                           zFract="0.18928533"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3106"
                           xFract="0.74770142"
                           y3="2.10611"
                           yFract="0.2495391"
                           z3="6.36052"
                           zFract="0.28625203"/>
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                           id="a21"
                           x3="2.10699"
                           xFract="0.24964336"
                           y3="-0.00869"
                           yFract="-0.00102962"
                           z3="4.19727"
                           zFract="0.18889604"/>
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                           id="a22"
                           x3="4.2302"
                           xFract="0.50120853"
                           y3="6.34559"
                           yFract="0.75184716"
                           z3="4.2140"
                           zFract="0.18964896"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09188"
                           xFract="0.24785308"
                           y3="0.01592"
                           yFract="0.00188626"
                           z3="8.62229"
                           zFract="0.38804185"/>
                     <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="4.18665"
                           xFract="0.49604858"
                           y3="0.05723"
                           yFract="0.00678081"
                           z3="6.35067"
                           zFract="0.28580873"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.1849"
                           xFract="0.49584123"
                           y3="1.98077"
                           yFract="0.23468839"
                           z3="8.53431"
                           zFract="0.38408236"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32044"
                           xFract="0.7488673"
                           y3="6.33475"
                           yFract="0.7505628"
                           z3="6.33219"
                           zFract="0.28497705"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00711"
                           xFract="0.00084242"
                           y3="2.0858"
                           yFract="0.2471327"
                           z3="8.60889"
                           zFract="0.38743879"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
                           x3="2.13808"
                           xFract="0.25332701"
                           y3="6.38841"
                           yFract="0.75692062"
                           z3="6.36143"
                           zFract="0.28629298"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
                           x3="-0.01486"
                           xFract="-0.00176066"
                           y3="6.3562"
                           yFract="0.75310427"
                           z3="8.46789"
                           zFract="0.38109316"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.45484"
                           xFract="0.76479147"
                           y3="4.20877"
                           yFract="0.49866943"
                           z3="8.45754"
                           zFract="0.38062736"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12514"
                           xFract="0.25179384"
                           y3="2.07833"
                           yFract="0.24624763"
                           z3="6.41289"
                           zFract="0.28860891"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10823"
                           xFract="0.24979028"
                           y3="4.22944"
                           yFract="0.50111848"
                           z3="4.20987"
                           zFract="0.1894631"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
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                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</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>
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                           id="a1"
                           x3="4.19151"
                           xFract="0.49662441"
                           y3="4.20927"
                           yFract="0.49872867"
                           z3="9.68336"
                           zFract="0.43579478"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.04976"
                           xFract="0.24286256"
                           y3="4.22903"
                           yFract="0.50106991"
                           z3="8.46028"
                           zFract="0.38075068"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32354"
                           xFract="0.7492346"
                           y3="-0.01901"
                           yFract="-0.00225237"
                           z3="4.23718"
                           zFract="0.19069217"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33242"
                           xFract="0.75028673"
                           y3="4.24091"
                           yFract="0.50247749"
                           z3="4.23344"
                           zFract="0.19052385"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22036"
                           xFract="0.50004265"
                           y3="6.40222"
                           yFract="0.75855687"
                           z3="8.43487"
                           zFract="0.37960711"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0107"
                           xFract="0.00126777"
                           y3="0.0394"
                           yFract="0.00466825"
                           z3="6.36663"
                           zFract="0.286527"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02908"
                           xFract="-0.0034455"
                           y3="6.3436"
                           yFract="0.75161137"
                           z3="4.21459"
                           zFract="0.18967552"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23068"
                           xFract="0.5012654"
                           y3="4.2196"
                           yFract="0.49995261"
                           z3="6.26665"
                           zFract="0.28202745"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23018"
                           xFract="0.50120616"
                           y3="2.12277"
                           yFract="0.25151303"
                           z3="4.19725"
                           zFract="0.18889514"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31389"
                           xFract="0.74809123"
                           y3="-0.01765"
                           yFract="-0.00209123"
                           z3="8.4761"
                           zFract="0.38146265"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01113"
                           xFract="0.00131872"
                           y3="4.19428"
                           yFract="0.49695261"
                           z3="6.33275"
                           zFract="0.28500225"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.0128"
                           xFract="-0.00151659"
                           y3="2.10544"
                           yFract="0.24945972"
                           z3="4.20988"
                           zFract="0.18946355"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3029"
                           xFract="0.7467891"
                           y3="2.10646"
                           yFract="0.24958057"
                           z3="6.36825"
                           zFract="0.28659991"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10353"
                           xFract="0.24923341"
                           y3="-0.00736"
                           yFract="-0.00087204"
                           z3="4.20073"
                           zFract="0.18905176"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23328"
                           xFract="0.50157346"
                           y3="6.34801"
                           yFract="0.75213389"
                           z3="4.22198"
                           zFract="0.1900081"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.08226"
                           xFract="0.24671327"
                           y3="0.0192"
                           yFract="0.00227488"
                           z3="8.62502"
                           zFract="0.38816472"/>
                     <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="4.18394"
                           xFract="0.49572749"
                           y3="0.0650"
                           yFract="0.00770142"
                           z3="6.35663"
                           zFract="0.28607696"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.18282"
                           xFract="0.49559479"
                           y3="1.9795"
                           yFract="0.23453791"
                           z3="8.54457"
                           zFract="0.3845441"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31968"
                           xFract="0.74877725"
                           y3="6.33378"
                           yFract="0.75044787"
                           z3="6.34537"
                           zFract="0.28557021"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00314"
                           xFract="0.00037204"
                           y3="2.0771"
                           yFract="0.2461019"
                           z3="8.61613"
                           zFract="0.38776463"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13983"
                           xFract="0.25353436"
                           y3="6.38873"
                           yFract="0.75695853"
                           z3="6.36556"
                           zFract="0.28647885"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02088"
                           xFract="-0.00247393"
                           y3="6.35966"
                           yFract="0.75351422"
                           z3="8.4792"
                           zFract="0.38160216"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.44961"
                           xFract="0.7641718"
                           y3="4.20765"
                           yFract="0.49853673"
                           z3="8.47377"
                           zFract="0.38135779"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12767"
                           xFract="0.2520936"
                           y3="2.08246"
                           yFract="0.24673697"
                           z3="6.42073"
                           zFract="0.28896175"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1070"
                           xFract="0.24964455"
                           y3="4.22769"
                           yFract="0.50091114"
                           z3="4.21722"
                           zFract="0.18979388"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.04534"
                           xFract="-0.00537204"
                           y3="2.11945"
                           yFract="0.25111967"
                           z3="6.24544"
                           zFract="0.28107291"/>
                     <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="2.09755"
                           xFract="0.24852488"
                           y3="-0.00193"
                           yFract="-0.00022867"
                           z3="6.2240"
                           zFract="0.28010801"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00998"
                           xFract="-0.00118246"
                           y3="0.0121"
                           yFract="0.00143365"
                           z3="4.22331"
                           zFract="0.19006796"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00041"
                           xFract="-0.00004858"
                           y3="-0.01018"
                           yFract="-0.00120616"
                           z3="8.50811"
                           zFract="0.38290324"/>
                     <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="2.11241"
                           xFract="0.25028555"
                           y3="2.10758"
                           yFract="0.24971327"
                           z3="4.19331"
                           zFract="0.18871782"/>
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                           x3="2.14257"
                           xFract="0.253859"
                           y3="2.16189"
                           yFract="0.2561481"
                           z3="8.54379"
                           zFract="0.384509"/>
                     <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="4.25342"
                           xFract="0.50395972"
                           y3="2.25686"
                           yFract="0.26740047"
                           z3="6.22353"
                           zFract="0.28008686"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.32647"
                           xFract="0.74958175"
                           y3="0.01548"
                           yFract="0.00183412"
                           z3="6.39231"
                           zFract="0.28768272"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.18875"
                           xFract="0.49629739"
                           y3="4.21118"
                           yFract="0.49895498"
                           z3="9.69056"
                           zFract="0.43611881"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.04892"
                           xFract="0.24276303"
                           y3="4.22967"
                           yFract="0.50114573"
                           z3="8.46508"
                           zFract="0.3809667"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32396"
                           xFract="0.74928436"
                           y3="-0.01943"
                           yFract="-0.00230213"
                           z3="4.23846"
                           zFract="0.19074977"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33211"
                           xFract="0.75025"
                           y3="4.24144"
                           yFract="0.50254028"
                           z3="4.23486"
                           zFract="0.19058776"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22028"
                           xFract="0.50003318"
                           y3="6.40086"
                           yFract="0.75839573"
                           z3="8.44107"
                           zFract="0.37988614"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00998"
                           xFract="0.00118246"
                           y3="0.04018"
                           yFract="0.00476066"
                           z3="6.36855"
                           zFract="0.28661341"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02923"
                           xFract="-0.00346327"
                           y3="6.34407"
                           yFract="0.75166706"
                           z3="4.21599"
                           zFract="0.18973852"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23061"
                           xFract="0.50125711"
                           y3="4.22069"
                           yFract="0.50008175"
                           z3="6.26886"
                           zFract="0.28212691"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23028"
                           xFract="0.50121801"
                           y3="2.12392"
                           yFract="0.25164929"
                           z3="4.1981"
                           zFract="0.18893339"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3135"
                           xFract="0.74804502"
                           y3="-0.01797"
                           yFract="-0.00212915"
                           z3="8.48054"
                           zFract="0.38166247"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01045"
                           xFract="0.00123815"
                           y3="4.19436"
                           yFract="0.49696209"
                           z3="6.33586"
                           zFract="0.28514221"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01373"
                           xFract="-0.00162678"
                           y3="2.10561"
                           yFract="0.24947986"
                           z3="4.2111"
                           zFract="0.18951845"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3019"
                           xFract="0.74667062"
                           y3="2.10708"
                           yFract="0.24965403"
                           z3="6.37104"
                           zFract="0.28672547"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10246"
                           xFract="0.24910664"
                           y3="-0.0070"
                           yFract="-0.00082938"
                           z3="4.20096"
                           zFract="0.18906211"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23361"
                           xFract="0.50161256"
                           y3="6.3489"
                           yFract="0.75223934"
                           z3="4.22458"
                           zFract="0.19012511"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.08035"
                           xFract="0.24648697"
                           y3="0.01988"
                           yFract="0.00235545"
                           z3="8.62655"
                           zFract="0.38823357"/>
                     <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="4.18299"
                           xFract="0.49561493"
                           y3="0.06667"
                           yFract="0.00789929"
                           z3="6.35938"
                           zFract="0.28620072"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.18234"
                           xFract="0.49553791"
                           y3="1.97896"
                           yFract="0.23447393"
                           z3="8.54868"
                           zFract="0.38472907"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3194"
                           xFract="0.74874408"
                           y3="6.33292"
                           yFract="0.75034597"
                           z3="6.35007"
                           zFract="0.28578173"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00197"
                           xFract="0.00023341"
                           y3="2.07666"
                           yFract="0.24604976"
                           z3="8.61849"
                           zFract="0.38787084"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.14009"
                           xFract="0.25356517"
                           y3="6.38905"
                           yFract="0.75699645"
                           z3="6.3680"
                           zFract="0.28658866"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02314"
                           xFract="-0.00274171"
                           y3="6.35912"
                           yFract="0.75345024"
                           z3="8.48343"
                           zFract="0.38179253"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.44859"
                           xFract="0.76405095"
                           y3="4.20796"
                           yFract="0.49857346"
                           z3="8.47935"
                           zFract="0.38160891"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12764"
                           xFract="0.25209005"
                           y3="2.08302"
                           yFract="0.24680332"
                           z3="6.42336"
                           zFract="0.28908011"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10661"
                           xFract="0.24959834"
                           y3="4.22807"
                           yFract="0.50095616"
                           z3="4.21825"
                           zFract="0.18984023"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.04724"
                           xFract="-0.00559716"
                           y3="2.11991"
                           yFract="0.25117417"
                           z3="6.24736"
                           zFract="0.28115932"/>
                     <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="2.09604"
                           xFract="0.24834597"
                           y3="-0.0013"
                           yFract="-0.00015403"
                           z3="6.22599"
                           zFract="0.28019757"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01103"
                           xFract="-0.00130687"
                           y3="0.01262"
                           yFract="0.00149526"
                           z3="4.22409"
                           zFract="0.19010306"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00204"
                           xFract="-0.00024171"
                           y3="-0.00834"
                           yFract="-0.00098815"
                           z3="8.51102"
                           zFract="0.3830342"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
                           x3="2.11296"
                           xFract="0.25035071"
                           y3="2.10824"
                           yFract="0.24979147"
                           z3="4.1963"
                           zFract="0.18885239"/>
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                           xFract="0.25402251"
                           y3="2.16117"
                           yFract="0.2560628"
                           z3="8.5462"
                           zFract="0.38461746"/>
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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="0.50402014"
                           y3="2.25839"
                           yFract="0.26758175"
                           z3="6.2239"
                           zFract="0.28010351"/>
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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="0.74958175"
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                           yFract="0.00158649"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.74902488"
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                           yFract="0.25046445"
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                           xFract="0.74071445"
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                           yFract="0.25154858"
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                           xFract="0.0000"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
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                           x3="2.13389"
                           xFract="0.25283057"
                           y3="4.25782"
                           yFract="0.50448104"
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                           xFract="0.0000"
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                           xFract="0.00797986"
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                           yFract="0.50234834"
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                           xFract="0.2500"
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                           xFract="0.25143009"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               <molecule id="calculation.position.43">
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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="0.49618483"
                           y3="4.21184"
                           yFract="0.49903318"
                           z3="9.69304"
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                           xFract="0.24272986"
                           y3="4.22989"
                           yFract="0.5011718"
                           z3="8.46672"
                           zFract="0.3810405"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           x3="6.3241"
                           xFract="0.74930095"
                           y3="-0.01957"
                           yFract="-0.00231872"
                           z3="4.2389"
                           zFract="0.19076958"/>
                     <atom elementType="Ni"
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                           x3="6.33201"
                           xFract="0.75023815"
                           y3="4.24162"
                           yFract="0.50256161"
                           z3="4.23534"
                           zFract="0.19060936"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22025"
                           xFract="0.50002962"
                           y3="6.4004"
                           yFract="0.75834123"
                           z3="8.4432"
                           zFract="0.379982"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00973"
                           xFract="0.00115284"
                           y3="0.04044"
                           yFract="0.00479147"
                           z3="6.36921"
                           zFract="0.28664311"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02928"
                           xFract="-0.00346919"
                           y3="6.34424"
                           yFract="0.7516872"
                           z3="4.21647"
                           zFract="0.18976013"/>
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                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.23059"
                           xFract="0.50125474"
                           y3="4.22106"
                           yFract="0.50012559"
                           z3="6.26961"
                           zFract="0.28216067"/>
                     <atom elementType="Mg"
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                           x3="4.23031"
                           xFract="0.50122156"
                           y3="2.12431"
                           yFract="0.2516955"
                           z3="4.1984"
                           zFract="0.18894689"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31337"
                           xFract="0.74802962"
                           y3="-0.01809"
                           yFract="-0.00214336"
                           z3="8.48206"
                           zFract="0.38173087"/>
                     <atom elementType="Mg"
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                           x3="0.01021"
                           xFract="0.00120972"
                           y3="4.19439"
                           yFract="0.49696564"
                           z3="6.33693"
                           zFract="0.28519037"/>
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                           id="a18"
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                           xFract="-0.00166469"
                           y3="2.10567"
                           yFract="0.24948697"
                           z3="4.21152"
                           zFract="0.18953735"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30156"
                           xFract="0.74663033"
                           y3="2.1073"
                           yFract="0.24968009"
                           z3="6.37199"
                           zFract="0.28676823"/>
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                           x3="2.1021"
                           xFract="0.24906398"
                           y3="-0.00688"
                           yFract="-0.00081517"
                           z3="4.20104"
                           zFract="0.18906571"/>
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                           x3="4.23372"
                           xFract="0.50162559"
                           y3="6.3492"
                           yFract="0.75227488"
                           z3="4.22547"
                           zFract="0.19016517"/>
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                           id="a23"
                           x3="2.07969"
                           xFract="0.24640877"
                           y3="0.02012"
                           yFract="0.00238389"
                           z3="8.62708"
                           zFract="0.38825743"/>
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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="4.18267"
                           xFract="0.49557701"
                           y3="0.06724"
                           yFract="0.00796682"
                           z3="6.36032"
                           zFract="0.28624302"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.18218"
                           xFract="0.49551896"
                           y3="1.97878"
                           yFract="0.23445261"
                           z3="8.55009"
                           zFract="0.38479253"/>
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                           id="a28"
                           x3="6.3193"
                           xFract="0.74873223"
                           y3="6.33263"
                           yFract="0.75031161"
                           z3="6.35168"
                           zFract="0.28585419"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00157"
                           xFract="0.00018602"
                           y3="2.0765"
                           yFract="0.24603081"
                           z3="8.61929"
                           zFract="0.38790684"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.14018"
                           xFract="0.25357583"
                           y3="6.38916"
                           yFract="0.75700948"
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                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               </molecule>
               <molecule id="calculation.position.45">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.18489"
                           xFract="0.49584005"
                           y3="4.21395"
                           yFract="0.49928318"
                           z3="9.7112"
                           zFract="0.4370477"/>
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                           x3="2.04386"
                           xFract="0.24216351"
                           y3="4.23046"
                           yFract="0.50123934"
                           z3="8.47198"
                           zFract="0.38127723"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32495"
                           xFract="0.74940166"
                           y3="-0.01943"
                           yFract="-0.00230213"
                           z3="4.24039"
                           zFract="0.19083663"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33159"
                           xFract="0.75018839"
                           y3="4.24227"
                           yFract="0.50263863"
                           z3="4.23794"
                           zFract="0.19072637"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22031"
                           xFract="0.50003673"
                           y3="6.39752"
                           yFract="0.7580"
                           z3="8.45303"
                           zFract="0.38042439"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00868"
                           xFract="0.00102844"
                           y3="0.04156"
                           yFract="0.00492417"
                           z3="6.37132"
                           zFract="0.28673807"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02948"
                           xFract="-0.00349289"
                           y3="6.34493"
                           yFract="0.75176896"
                           z3="4.2187"
                           zFract="0.18986049"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23151"
                           xFract="0.50136374"
                           y3="4.22252"
                           yFract="0.50029858"
                           z3="6.27126"
                           zFract="0.28223492"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22971"
                           xFract="0.50115047"
                           y3="2.12542"
                           yFract="0.25182701"
                           z3="4.1993"
                           zFract="0.1889874"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31176"
                           xFract="0.74783886"
                           y3="-0.01892"
                           yFract="-0.00224171"
                           z3="8.48775"
                           zFract="0.38198695"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00882"
                           xFract="0.00104502"
                           y3="4.1949"
                           yFract="0.49702607"
                           z3="6.34328"
                           zFract="0.28547615"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01543"
                           xFract="-0.0018282"
                           y3="2.1052"
                           yFract="0.24943128"
                           z3="4.21308"
                           zFract="0.18960756"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30152"
                           xFract="0.74662559"
                           y3="2.10834"
                           yFract="0.24980332"
                           z3="6.37596"
                           zFract="0.28694689"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10088"
                           xFract="0.24891943"
                           y3="-0.0065"
                           yFract="-0.00077014"
                           z3="4.20094"
                           zFract="0.18906121"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23359"
                           xFract="0.50161019"
                           y3="6.35061"
                           yFract="0.75244194"
                           z3="4.2288"
                           zFract="0.19031503"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.07835"
                           xFract="0.24625"
                           y3="0.02054"
                           yFract="0.00243365"
                           z3="8.62974"
                           zFract="0.38837714"/>
                     <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="4.18139"
                           xFract="0.49542536"
                           y3="0.06851"
                           yFract="0.0081173"
                           z3="6.36459"
                           zFract="0.28643519"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.18166"
                           xFract="0.49545735"
                           y3="1.97827"
                           yFract="0.23439218"
                           z3="8.5563"
                           zFract="0.38507201"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3189"
                           xFract="0.74868483"
                           y3="6.33135"
                           yFract="0.75015995"
                           z3="6.35806"
                           zFract="0.28614131"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00017"
                           xFract="0.00002014"
                           y3="2.07802"
                           yFract="0.2462109"
                           z3="8.62241"
                           zFract="0.38804725"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.14022"
                           xFract="0.25358057"
                           y3="6.38977"
                           yFract="0.75708175"
                           z3="6.37299"
                           zFract="0.28681323"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
                           x3="-0.02707"
                           xFract="-0.00320735"
                           y3="6.35701"
                           yFract="0.75320024"
                           z3="8.49081"
                           zFract="0.38212466"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.44741"
                           xFract="0.76391114"
                           y3="4.20902"
                           yFract="0.49869905"
                           z3="8.48894"
                           zFract="0.3820405"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12689"
                           xFract="0.25200118"
                           y3="2.0834"
                           yFract="0.24684834"
                           z3="6.42767"
                           zFract="0.28927408"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10589"
                           xFract="0.24951303"
                           y3="4.22948"
                           yFract="0.50112322"
                           z3="4.21883"
                           zFract="0.18986634"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.04949"
                           xFract="-0.00586374"
                           y3="2.11983"
                           yFract="0.25116469"
                           z3="6.25058"
                           zFract="0.28130423"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09403"
                           xFract="0.24810782"
                           y3="0.00013"
                           yFract="0.0000154"
                           z3="6.23126"
                           zFract="0.28043474"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01284"
                           xFract="-0.00152133"
                           y3="0.0124"
                           yFract="0.00146919"
                           z3="4.22553"
                           zFract="0.19016787"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00386"
                           xFract="-0.00045735"
                           y3="-0.00589"
                           yFract="-0.00069787"
                           z3="8.51541"
                           zFract="0.38323177"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11469"
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                     <bond atomRefs2="a19 a59" order="S"/>
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                     <bond atomRefs2="a22 a72" order="S"/>
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                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
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                     <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 a57" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
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                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.17899"
                           xFract="0.495141"
                           y3="4.21823"
                           yFract="0.49979028"
                           z3="9.74793"
                           zFract="0.43870072"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.0342"
                           xFract="0.24101896"
                           y3="4.23161"
                           yFract="0.50137559"
                           z3="8.4826"
                           zFract="0.38175518"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32667"
                           xFract="0.74960545"
                           y3="-0.01914"
                           yFract="-0.00226777"
                           z3="4.2434"
                           zFract="0.1909721"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33074"
                           xFract="0.75008768"
                           y3="4.2436"
                           yFract="0.50279621"
                           z3="4.24321"
                           zFract="0.19096355"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22044"
                           xFract="0.50005213"
                           y3="6.3917"
                           yFract="0.75731043"
                           z3="8.47293"
                           zFract="0.38131998"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00656"
                           xFract="0.00077725"
                           y3="0.04381"
                           yFract="0.00519076"
                           z3="6.37561"
                           zFract="0.28693114"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02991"
                           xFract="-0.00354384"
                           y3="6.34633"
                           yFract="0.75193483"
                           z3="4.22321"
                           zFract="0.19006346"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23337"
                           xFract="0.50158412"
                           y3="4.22548"
                           yFract="0.50064929"
                           z3="6.27458"
                           zFract="0.28238434"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2285"
                           xFract="0.50100711"
                           y3="2.12766"
                           yFract="0.25209242"
                           z3="4.20111"
                           zFract="0.18906886"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30852"
                           xFract="0.74745498"
                           y3="-0.02061"
                           yFract="-0.00244194"
                           z3="8.49925"
                           zFract="0.3825045"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00599"
                           xFract="0.00070972"
                           y3="4.19593"
                           yFract="0.4971481"
                           z3="6.35613"
                           zFract="0.28605446"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01821"
                           xFract="-0.00215758"
                           y3="2.10427"
                           yFract="0.24932109"
                           z3="4.21622"
                           zFract="0.18974887"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30145"
                           xFract="0.7466173"
                           y3="2.11046"
                           yFract="0.2500545"
                           z3="6.38397"
                           zFract="0.28730738"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09843"
                           xFract="0.24862915"
                           y3="-0.00574"
                           yFract="-0.00068009"
                           z3="4.20075"
                           zFract="0.18905266"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23331"
                           xFract="0.50157701"
                           y3="6.35344"
                           yFract="0.75277725"
                           z3="4.23553"
                           zFract="0.19061791"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.07564"
                           xFract="0.24592891"
                           y3="0.0214"
                           yFract="0.00253555"
                           z3="8.63512"
                           zFract="0.38861926"/>
                     <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="4.17879"
                           xFract="0.4951173"
                           y3="0.07107"
                           yFract="0.00842062"
                           z3="6.37322"
                           zFract="0.28682358"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.18059"
                           xFract="0.49533057"
                           y3="1.97723"
                           yFract="0.23426896"
                           z3="8.56884"
                           zFract="0.38563636"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31809"
                           xFract="0.74858886"
                           y3="6.32877"
                           yFract="0.74985427"
                           z3="6.37096"
                           zFract="0.28672187"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00268"
                           xFract="-0.00031754"
                           y3="2.08108"
                           yFract="0.24657346"
                           z3="8.62872"
                           zFract="0.38833123"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1403"
                           xFract="0.25359005"
                           y3="6.39101"
                           yFract="0.75722867"
                           z3="6.38141"
                           zFract="0.28719217"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03344"
                           xFract="-0.00396209"
                           y3="6.35312"
                           yFract="0.75273934"
                           z3="8.50279"
                           zFract="0.38266382"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.44572"
                           xFract="0.7637109"
                           y3="4.21093"
                           yFract="0.49892536"
                           z3="8.50445"
                           zFract="0.38273852"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12539"
                           xFract="0.25182346"
                           y3="2.08375"
                           yFract="0.24688981"
                           z3="6.43456"
                           zFract="0.28958416"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1047"
                           xFract="0.24937204"
                           y3="4.23205"
                           yFract="0.50142773"
                           z3="4.21928"
                           zFract="0.18988659"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.05272"
                           xFract="-0.00624645"
                           y3="2.11936"
                           yFract="0.251109"
                           z3="6.25574"
                           zFract="0.28153645"/>
                     <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="2.09101"
                           xFract="0.24775"
                           y3="0.00257"
                           yFract="0.0003045"
                           z3="6.24054"
                           zFract="0.28085239"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01577"
                           xFract="-0.00186848"
                           y3="0.0116"
                           yFract="0.00137441"
                           z3="4.22789"
                           zFract="0.19027408"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00639"
                           xFract="-0.00075711"
                           y3="-0.00221"
                           yFract="-0.00026185"
                           z3="8.52226"
                           zFract="0.38354005"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25092654"
                           y3="2.1128"
                           yFract="0.25033175"
                           z3="4.20565"
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                           xFract="0.25468009"
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                           yFract="0.25586374"
                           z3="8.5549"
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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="0.50415166"
                           y3="2.25925"
                           yFract="0.26768365"
                           z3="6.22545"
                           zFract="0.28017327"/>
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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="0.74903318"
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                           yFract="0.0004064"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49971564"
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                           xFract="0.49306517"
                           y3="-0.0713"
                           yFract="-0.00844787"
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                           zFract="0.38149775"/>
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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="6.31596"
                           xFract="0.74833649"
                           y3="2.11536"
                           yFract="0.25063507"
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                           zFract="0.18666382"/>
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                           x3="6.23683"
                           xFract="0.7389609"
                           y3="2.11872"
                           yFract="0.25103318"
                           z3="8.53206"
                           zFract="0.3839811"/>
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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="-0.01223697"
                           y3="6.33977"
                           yFract="0.75115758"
                           z3="6.34414"
                           zFract="0.28551485"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.13108"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.17294"
                           xFract="0.49442417"
                           y3="4.22281"
                           yFract="0.50033294"
                           z3="9.7674"
                           zFract="0.43957696"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.03061"
                           xFract="0.2405936"
                           y3="4.23153"
                           yFract="0.50136611"
                           z3="8.48947"
                           zFract="0.38206436"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32614"
                           xFract="0.74954265"
                           y3="-0.01855"
                           yFract="-0.00219787"
                           z3="4.24575"
                           zFract="0.19107786"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3313"
                           xFract="0.75015403"
                           y3="4.24526"
                           yFract="0.50299289"
                           z3="4.24659"
                           zFract="0.19111566"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21922"
                           xFract="0.49990758"
                           y3="6.38977"
                           yFract="0.75708175"
                           z3="8.49171"
                           zFract="0.38216517"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00433"
                           xFract="0.00051303"
                           y3="0.04374"
                           yFract="0.00518246"
                           z3="6.38054"
                           zFract="0.28715302"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03075"
                           xFract="-0.00364336"
                           y3="6.34581"
                           yFract="0.75187322"
                           z3="4.22722"
                           zFract="0.19024392"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23315"
                           xFract="0.50155806"
                           y3="4.22738"
                           yFract="0.50087441"
                           z3="6.27535"
                           zFract="0.28241899"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22627"
                           xFract="0.50074289"
                           y3="2.12815"
                           yFract="0.25215047"
                           z3="4.20268"
                           zFract="0.18913951"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30431"
                           xFract="0.74695616"
                           y3="-0.02253"
                           yFract="-0.00266943"
                           z3="8.50764"
                           zFract="0.38288209"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00502"
                           xFract="0.00059479"
                           y3="4.19768"
                           yFract="0.49735545"
                           z3="6.36586"
                           zFract="0.28649235"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01975"
                           xFract="-0.00234005"
                           y3="2.10457"
                           yFract="0.24935664"
                           z3="4.21858"
                           zFract="0.18985509"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30173"
                           xFract="0.74665047"
                           y3="2.11086"
                           yFract="0.2501019"
                           z3="6.39097"
                           zFract="0.28762241"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09804"
                           xFract="0.24858294"
                           y3="-0.00559"
                           yFract="-0.00066232"
                           z3="4.20363"
                           zFract="0.18918227"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23254"
                           xFract="0.50148578"
                           y3="6.35735"
                           yFract="0.75324052"
                           z3="4.24075"
                           zFract="0.19085284"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.0753"
                           xFract="0.24588863"
                           y3="0.0204"
                           yFract="0.00241706"
                           z3="8.64121"
                           zFract="0.38889334"/>
                     <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="4.17667"
                           xFract="0.49486611"
                           y3="0.0709"
                           yFract="0.00840047"
                           z3="6.38045"
                           zFract="0.28714896"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.17877"
                           xFract="0.49511493"
                           y3="1.97962"
                           yFract="0.23455213"
                           z3="8.58097"
                           zFract="0.38618227"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31677"
                           xFract="0.74843246"
                           y3="6.32914"
                           yFract="0.7498981"
                           z3="6.38052"
                           zFract="0.28715212"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00465"
                           xFract="-0.00055095"
                           y3="2.08497"
                           yFract="0.24703436"
                           z3="8.63443"
                           zFract="0.38858821"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13976"
                           xFract="0.25352607"
                           y3="6.39203"
                           yFract="0.75734953"
                           z3="6.39008"
                           zFract="0.28758236"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03781"
                           xFract="-0.00447986"
                           y3="6.35179"
                           yFract="0.75258175"
                           z3="8.51233"
                           zFract="0.38309316"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.44327"
                           xFract="0.76342062"
                           y3="4.21244"
                           yFract="0.49910427"
                           z3="8.51832"
                           zFract="0.38336274"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12415"
                           xFract="0.25167654"
                           y3="2.08462"
                           yFract="0.24699289"
                           z3="6.43967"
                           zFract="0.28981413"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10271"
                           xFract="0.24913626"
                           y3="4.23437"
                           yFract="0.50170261"
                           z3="4.21921"
                           zFract="0.18988344"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.05513"
                           xFract="-0.00653199"
                           y3="2.11872"
                           yFract="0.25103318"
                           z3="6.25903"
                           zFract="0.28168452"/>
                     <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="2.09011"
                           xFract="0.24764336"
                           y3="0.00405"
                           yFract="0.00047986"
                           z3="6.24707"
                           zFract="0.28114626"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.0161"
                           xFract="-0.00190758"
                           y3="0.01013"
                           yFract="0.00120024"
                           z3="4.23068"
                           zFract="0.19039964"/>
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                           x3="-0.00649"
                           xFract="-0.00076896"
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                           yFract="-0.00006161"
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                           yFract="0.2500"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               <molecule id="calculation.position.50">
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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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                           xFract="0.49423934"
                           y3="4.22387"
                           yFract="0.50045853"
                           z3="9.77502"
                           zFract="0.43991989"/>
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                           x3="2.03055"
                           xFract="0.24058649"
                           y3="4.23137"
                           yFract="0.50134716"
                           z3="8.49133"
                           zFract="0.38214806"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32572"
                           xFract="0.74949289"
                           y3="-0.0184"
                           yFract="-0.00218009"
                           z3="4.24637"
                           zFract="0.19110576"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33156"
                           xFract="0.75018483"
                           y3="4.24575"
                           yFract="0.50305095"
                           z3="4.24739"
                           zFract="0.19115167"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2187"
                           xFract="0.49984597"
                           y3="6.38968"
                           yFract="0.75707109"
                           z3="8.49703"
                           zFract="0.38240459"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00371"
                           xFract="0.00043957"
                           y3="0.04344"
                           yFract="0.00514692"
                           z3="6.38212"
                           zFract="0.28722412"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03103"
                           xFract="-0.00367654"
                           y3="6.34548"
                           yFract="0.75183412"
                           z3="4.22831"
                           zFract="0.19029298"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23277"
                           xFract="0.50151303"
                           y3="4.22787"
                           yFract="0.50093246"
                           z3="6.2754"
                           zFract="0.28242124"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22563"
                           xFract="0.50066706"
                           y3="2.12814"
                           yFract="0.25214929"
                           z3="4.20316"
                           zFract="0.18916112"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30308"
                           xFract="0.74681043"
                           y3="-0.02305"
                           yFract="-0.00273104"
                           z3="8.5098"
                           zFract="0.3829793"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00492"
                           xFract="0.00058294"
                           y3="4.19819"
                           yFract="0.49741588"
                           z3="6.36814"
                           zFract="0.28659496"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02006"
                           xFract="-0.00237678"
                           y3="2.10482"
                           yFract="0.24938626"
                           z3="4.21922"
                           zFract="0.18988389"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30168"
                           xFract="0.74664455"
                           y3="2.11081"
                           yFract="0.25009597"
                           z3="6.39287"
                           zFract="0.28770792"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09813"
                           xFract="0.2485936"
                           y3="-0.00562"
                           yFract="-0.00066588"
                           z3="4.20487"
                           zFract="0.18923807"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2323"
                           xFract="0.50145735"
                           y3="6.35856"
                           yFract="0.75338389"
                           z3="4.2421"
                           zFract="0.19091359"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.07535"
                           xFract="0.24589455"
                           y3="0.01994"
                           yFract="0.00236256"
                           z3="8.64308"
                           zFract="0.3889775"/>
                     <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="4.17608"
                           xFract="0.49479621"
                           y3="0.07059"
                           yFract="0.00836374"
                           z3="6.38231"
                           zFract="0.28723267"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.17814"
                           xFract="0.49504028"
                           y3="1.98075"
                           yFract="0.23468602"
                           z3="8.58445"
                           zFract="0.38633888"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31625"
                           xFract="0.74837085"
                           y3="6.32955"
                           yFract="0.74994668"
                           z3="6.38291"
                           zFract="0.28725968"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00513"
                           xFract="-0.00060782"
                           y3="2.08595"
                           yFract="0.24715047"
                           z3="8.63605"
                           zFract="0.38866112"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13955"
                           xFract="0.25350118"
                           y3="6.39229"
                           yFract="0.75738033"
                           z3="6.39258"
                           zFract="0.28769487"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03881"
                           xFract="-0.00459834"
                           y3="6.3518"
                           yFract="0.75258294"
                           z3="8.51484"
                           zFract="0.38320612"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.44227"
                           xFract="0.76330213"
                           y3="4.21281"
                           yFract="0.4991481"
                           z3="8.52214"
                           zFract="0.38353465"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12388"
                           xFract="0.25164455"
                           y3="2.08495"
                           yFract="0.24703199"
                           z3="6.44095"
                           zFract="0.28987174"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10208"
                           xFract="0.24906161"
                           y3="4.23493"
                           yFract="0.50176896"
                           z3="4.21924"
                           zFract="0.18988479"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.05576"
                           xFract="-0.00660664"
                           y3="2.11857"
                           yFract="0.2510154"
                           z3="6.25975"
                           zFract="0.28171692"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a34 a59" order="S"/>
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
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                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</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>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.15726"
                           xFract="0.49256635"
                           y3="4.23338"
                           yFract="0.50158531"
                           z3="9.84366"
                           zFract="0.443009"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.02999"
                           xFract="0.24052014"
                           y3="4.22992"
                           yFract="0.50117536"
                           z3="8.50813"
                           zFract="0.38290414"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32192"
                           xFract="0.74904265"
                           y3="-0.01703"
                           yFract="-0.00201777"
                           z3="4.25197"
                           zFract="0.19135779"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33385"
                           xFract="0.75045616"
                           y3="4.2502"
                           yFract="0.5035782"
                           z3="4.25457"
                           zFract="0.1914748"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21401"
                           xFract="0.49929028"
                           y3="6.38892"
                           yFract="0.75698104"
                           z3="8.54489"
                           zFract="0.38455851"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.00186"
                           xFract="-0.00022038"
                           y3="0.04077"
                           yFract="0.00483057"
                           z3="6.39641"
                           zFract="0.28786724"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03357"
                           xFract="-0.00397749"
                           y3="6.34243"
                           yFract="0.75147275"
                           z3="4.23811"
                           zFract="0.19073402"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22933"
                           xFract="0.50110545"
                           y3="4.23223"
                           yFract="0.50144905"
                           z3="6.27589"
                           zFract="0.28244329"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21982"
                           xFract="0.49997867"
                           y3="2.12797"
                           yFract="0.25212915"
                           z3="4.20753"
                           zFract="0.18935779"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29197"
                           xFract="0.74549408"
                           y3="-0.02774"
                           yFract="-0.00328673"
                           z3="8.52917"
                           zFract="0.38385104"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00396"
                           xFract="0.00046919"
                           y3="4.20284"
                           yFract="0.49796682"
                           z3="6.38875"
                           zFract="0.2875225"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02279"
                           xFract="-0.00270024"
                           y3="2.10715"
                           yFract="0.24966232"
                           z3="4.2250"
                           zFract="0.19014401"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30123"
                           xFract="0.74659123"
                           y3="2.11031"
                           yFract="0.25003673"
                           z3="6.40998"
                           zFract="0.28847795"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09893"
                           xFract="0.24868839"
                           y3="-0.00592"
                           yFract="-0.00070142"
                           z3="4.21604"
                           zFract="0.18974077"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23012"
                           xFract="0.50119905"
                           y3="6.3695"
                           yFract="0.75468009"
                           z3="4.25429"
                           zFract="0.1914622"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.07578"
                           xFract="0.2459455"
                           y3="0.01577"
                           yFract="0.00186848"
                           z3="8.65989"
                           zFract="0.38973402"/>
                     <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="4.17077"
                           xFract="0.49416706"
                           y3="0.0678"
                           yFract="0.00803318"
                           z3="6.39903"
                           zFract="0.28798515"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.17246"
                           xFract="0.4943673"
                           y3="1.99089"
                           yFract="0.23588744"
                           z3="8.61574"
                           zFract="0.38774707"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3116"
                           xFract="0.74781991"
                           y3="6.33331"
                           yFract="0.75039218"
                           z3="6.40443"
                           zFract="0.28822817"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00948"
                           xFract="-0.00112322"
                           y3="2.09478"
                           yFract="0.24819668"
                           z3="8.65069"
                           zFract="0.38931998"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13763"
                           xFract="0.2532737"
                           y3="6.39462"
                           yFract="0.7576564"
                           z3="6.4151"
                           zFract="0.28870837"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.04786"
                           xFract="-0.00567062"
                           y3="6.35183"
                           yFract="0.75258649"
                           z3="8.53744"
                           zFract="0.38422322"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.43325"
                           xFract="0.76223341"
                           y3="4.21613"
                           yFract="0.49954147"
                           z3="8.55655"
                           zFract="0.38508326"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12151"
                           xFract="0.25136374"
                           y3="2.08792"
                           yFract="0.24738389"
                           z3="6.4525"
                           zFract="0.29039154"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.0964"
                           xFract="0.24838863"
                           y3="4.23999"
                           yFract="0.50236848"
                           z3="4.21955"
                           zFract="0.18989874"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.06145"
                           xFract="-0.00728081"
                           y3="2.11716"
                           yFract="0.25084834"
                           z3="6.26625"
                           zFract="0.28200945"/>
                     <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="2.08986"
                           xFract="0.24761374"
                           y3="0.00745"
                           yFract="0.0008827"
                           z3="6.26089"
                           zFract="0.28176823"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00168483"
                           y3="0.00624"
                           yFract="0.00073934"
                           z3="4.23939"
                           zFract="0.19079163"/>
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                           id="a48"
                           x3="-0.0048"
                           xFract="-0.00056872"
                           y3="0.00347"
                           yFract="0.00041114"
                           z3="8.54084"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25125948"
                           y3="2.12045"
                           yFract="0.25123815"
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                           zFract="0.18925428"/>
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                           xFract="0.25527251"
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                           yFract="0.25601066"
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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="0.50440166"
                           y3="2.25276"
                           yFract="0.26691469"
                           z3="6.23266"
                           zFract="0.28049775"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="-0.01633"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49905569"
                           y3="-0.02087"
                           yFract="-0.00247275"
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                           zFract="0.1894865"/>
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                           xFract="0.49110545"
                           y3="-0.07488"
                           yFract="-0.00887204"
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                           zFract="0.38193699"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.30903"
                           xFract="0.7475154"
                           y3="2.12248"
                           yFract="0.25147867"
                           z3="4.16358"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</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="4.16312"
                           xFract="0.49326066"
                           y3="4.22921"
                           yFract="0.50109123"
                           z3="9.8132"
                           zFract="0.44163816"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.03143"
                           xFract="0.24069076"
                           y3="4.23039"
                           yFract="0.50123104"
                           z3="8.50125"
                           zFract="0.38259451"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32326"
                           xFract="0.74920142"
                           y3="-0.01759"
                           yFract="-0.00208412"
                           z3="4.24943"
                           zFract="0.19124347"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33266"
                           xFract="0.75031517"
                           y3="4.24817"
                           yFract="0.50333768"
                           z3="4.25151"
                           zFract="0.19133708"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21584"
                           xFract="0.49950711"
                           y3="6.38984"
                           yFract="0.75709005"
                           z3="8.52388"
                           zFract="0.38361296"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00075"
                           xFract="0.00008886"
                           y3="0.04158"
                           yFract="0.00492654"
                           z3="6.39059"
                           zFract="0.28760531"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03248"
                           xFract="-0.00384834"
                           y3="6.34371"
                           yFract="0.75162441"
                           z3="4.23378"
                           zFract="0.19053915"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23035"
                           xFract="0.5012263"
                           y3="4.23043"
                           yFract="0.50123578"
                           z3="6.27583"
                           zFract="0.28244059"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22267"
                           xFract="0.50031635"
                           y3="2.12792"
                           yFract="0.25212322"
                           z3="4.20586"
                           zFract="0.18928263"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29697"
                           xFract="0.74608649"
                           y3="-0.02545"
                           yFract="-0.0030154"
                           z3="8.52062"
                           zFract="0.38346625"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00437"
                           xFract="0.00051777"
                           y3="4.20061"
                           yFract="0.49770261"
                           z3="6.37897"
                           zFract="0.28708236"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02141"
                           xFract="-0.00253673"
                           y3="2.10631"
                           yFract="0.2495628"
                           z3="4.2226"
                           zFract="0.190036"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30081"
                           xFract="0.74654147"
                           y3="2.1105"
                           yFract="0.25005924"
                           z3="6.40245"
                           zFract="0.28813906"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09868"
                           xFract="0.24865877"
                           y3="-0.00588"
                           yFract="-0.00069668"
                           z3="4.21172"
                           zFract="0.18954635"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23109"
                           xFract="0.50131398"
                           y3="6.3646"
                           yFract="0.75409953"
                           z3="4.24885"
                           zFract="0.19121737"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.07552"
                           xFract="0.24591469"
                           y3="0.01743"
                           yFract="0.00206517"
                           z3="8.65289"
                           zFract="0.38941899"/>
                     <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="4.1730"
                           xFract="0.49443128"
                           y3="0.06873"
                           yFract="0.00814336"
                           z3="6.39124"
                           zFract="0.28763456"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.17482"
                           xFract="0.49464692"
                           y3="1.98714"
                           yFract="0.23544313"
                           z3="8.60212"
                           zFract="0.38713411"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31312"
                           xFract="0.7480"
                           y3="6.33187"
                           yFract="0.75022156"
                           z3="6.39464"
                           zFract="0.28778758"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.0075"
                           xFract="-0.00088863"
                           y3="2.09016"
                           yFract="0.24764929"
                           z3="8.64445"
                           zFract="0.38903915"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13845"
                           xFract="0.25337085"
                           y3="6.39348"
                           yFract="0.75752133"
                           z3="6.4054"
                           zFract="0.28827183"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.04343"
                           xFract="-0.00514573"
                           y3="6.35241"
                           yFract="0.75265521"
                           z3="8.52742"
                           zFract="0.38377228"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.4363"
                           xFract="0.76259479"
                           y3="4.21463"
                           yFract="0.49936374"
                           z3="8.54135"
                           zFract="0.38439919"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12281"
                           xFract="0.25151777"
                           y3="2.08677"
                           yFract="0.24724763"
                           z3="6.44731"
                           zFract="0.29015797"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09894"
                           xFract="0.24868957"
                           y3="4.23751"
                           yFract="0.50207464"
                           z3="4.21978"
                           zFract="0.18990909"/>
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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="-0.05885"
                           xFract="-0.00697275"
                           y3="2.11779"
                           yFract="0.25092299"
                           z3="6.26317"
                           zFract="0.28187084"/>
                     <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="2.09035"
                           xFract="0.2476718"
                           y3="0.00608"
                           yFract="0.00072038"
                           z3="6.25446"
                           zFract="0.28147885"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01473"
                           xFract="-0.00174526"
                           y3="0.00796"
                           yFract="0.00094313"
                           z3="4.23619"
                           zFract="0.19064761"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00538"
                           xFract="-0.00063744"
                           y3="0.00224"
                           yFract="0.0002654"
                           z3="8.53547"
                           zFract="0.38413456"/>
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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="0.25110664"
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                           yFract="0.25096327"
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                           zFract="0.18926013"/>
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                           xFract="0.25508412"
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                           yFract="0.25595024"
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                           zFract="0.3854703"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           y3="2.2549"
                           yFract="0.26716825"
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                           zFract="0.28041584"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <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="4.16105"
                           xFract="0.4930154"
                           y3="4.22993"
                           yFract="0.50117654"
                           z3="9.81725"
                           zFract="0.44182043"/>
                     <atom elementType="Ni"
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                           x3="2.03496"
                           xFract="0.241109"
                           y3="4.22976"
                           yFract="0.5011564"
                           z3="8.50394"
                           zFract="0.38271557"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32198"
                           xFract="0.74904976"
                           y3="-0.01738"
                           yFract="-0.00205924"
                           z3="4.24961"
                           zFract="0.19125158"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33228"
                           xFract="0.75027014"
                           y3="4.24826"
                           yFract="0.50334834"
                           z3="4.25232"
                           zFract="0.19137354"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21482"
                           xFract="0.49938626"
                           y3="6.39153"
                           yFract="0.75729028"
                           z3="8.52737"
                           zFract="0.38377003"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00083"
                           xFract="0.00009834"
                           y3="0.04031"
                           yFract="0.00477607"
                           z3="6.39301"
                           zFract="0.28771422"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03274"
                           xFract="-0.00387915"
                           y3="6.34331"
                           yFract="0.75157701"
                           z3="4.23443"
                           zFract="0.19056841"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22862"
                           xFract="0.50102133"
                           y3="4.2311"
                           yFract="0.50131517"
                           z3="6.27631"
                           zFract="0.2824622"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22314"
                           xFract="0.50037204"
                           y3="2.12755"
                           yFract="0.25207938"
                           z3="4.20694"
                           zFract="0.18933123"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29651"
                           xFract="0.74603199"
                           y3="-0.0251"
                           yFract="-0.00297393"
                           z3="8.52191"
                           zFract="0.3835243"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00425"
                           xFract="0.00050355"
                           y3="4.20039"
                           yFract="0.49767654"
                           z3="6.37827"
                           zFract="0.28705086"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02105"
                           xFract="-0.00249408"
                           y3="2.10703"
                           yFract="0.2496481"
                           z3="4.22345"
                           zFract="0.19007426"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.29891"
                           xFract="0.74631635"
                           y3="2.11036"
                           yFract="0.25004265"
                           z3="6.40365"
                           zFract="0.28819307"/>
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                           id="a21"
                           x3="2.09905"
                           xFract="0.24870261"
                           y3="-0.00618"
                           yFract="-0.00073223"
                           z3="4.21426"
                           zFract="0.18966067"/>
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                           id="a22"
                           x3="4.23095"
                           xFract="0.50129739"
                           y3="6.36512"
                           yFract="0.75416114"
                           z3="4.24949"
                           zFract="0.19124617"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.07532"
                           xFract="0.245891"
                           y3="0.01662"
                           yFract="0.00196919"
                           z3="8.65529"
                           zFract="0.389527"/>
                     <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="4.17233"
                           xFract="0.4943519"
                           y3="0.06765"
                           yFract="0.0080154"
                           z3="6.39111"
                           zFract="0.28762871"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.17401"
                           xFract="0.49455095"
                           y3="1.99001"
                           yFract="0.23578318"
                           z3="8.60474"
                           zFract="0.38725203"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31122"
                           xFract="0.74777488"
                           y3="6.33276"
                           yFract="0.75032701"
                           z3="6.39517"
                           zFract="0.28781143"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.0076"
                           xFract="-0.00090047"
                           y3="2.08856"
                           yFract="0.24745972"
                           z3="8.64609"
                           zFract="0.38911296"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13823"
                           xFract="0.25334479"
                           y3="6.39332"
                           yFract="0.75750237"
                           z3="6.40758"
                           zFract="0.28836994"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
                           x3="-0.04272"
                           xFract="-0.00506161"
                           y3="6.35418"
                           yFract="0.75286493"
                           z3="8.52878"
                           zFract="0.38383348"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.43292"
                           xFract="0.76219431"
                           y3="4.21476"
                           yFract="0.49937915"
                           z3="8.54357"
                           zFract="0.3844991"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1234"
                           xFract="0.25158768"
                           y3="2.08746"
                           yFract="0.24732938"
                           z3="6.44777"
                           zFract="0.29017867"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09868"
                           xFract="0.24865877"
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
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                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</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="4.15857"
                           xFract="0.49272156"
                           y3="4.23078"
                           yFract="0.50127725"
                           z3="9.82211"
                           zFract="0.44203915"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.0392"
                           xFract="0.24161137"
                           y3="4.22902"
                           yFract="0.50106872"
                           z3="8.50718"
                           zFract="0.38286139"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32046"
                           xFract="0.74886967"
                           y3="-0.01713"
                           yFract="-0.00202962"
                           z3="4.24981"
                           zFract="0.19126058"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33183"
                           xFract="0.75021682"
                           y3="4.24836"
                           yFract="0.50336019"
                           z3="4.25328"
                           zFract="0.19141674"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2136"
                           xFract="0.49924171"
                           y3="6.39357"
                           yFract="0.75753199"
                           z3="8.53155"
                           zFract="0.38395815"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00093"
                           xFract="0.00011019"
                           y3="0.03879"
                           yFract="0.00459597"
                           z3="6.3959"
                           zFract="0.28784428"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03305"
                           xFract="-0.00391588"
                           y3="6.34283"
                           yFract="0.75152014"
                           z3="4.2352"
                           zFract="0.19060306"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22654"
                           xFract="0.50077488"
                           y3="4.2319"
                           yFract="0.50140995"
                           z3="6.27689"
                           zFract="0.2824883"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22371"
                           xFract="0.50043957"
                           y3="2.12711"
                           yFract="0.25202725"
                           z3="4.20823"
                           zFract="0.18938929"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29595"
                           xFract="0.74596564"
                           y3="-0.02467"
                           yFract="-0.00292299"
                           z3="8.52346"
                           zFract="0.38359406"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0041"
                           xFract="0.00048578"
                           y3="4.20012"
                           yFract="0.49764455"
                           z3="6.37743"
                           zFract="0.28701305"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02063"
                           xFract="-0.00244431"
                           y3="2.10789"
                           yFract="0.24975"
                           z3="4.22446"
                           zFract="0.19011971"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.29664"
                           xFract="0.74604739"
                           y3="2.11019"
                           yFract="0.25002251"
                           z3="6.40509"
                           zFract="0.28825788"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09948"
                           xFract="0.24875355"
                           y3="-0.00654"
                           yFract="-0.00077488"
                           z3="4.21732"
                           zFract="0.18979838"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23078"
                           xFract="0.50127725"
                           y3="6.36573"
                           yFract="0.75423341"
                           z3="4.25025"
                           zFract="0.19128038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.07509"
                           xFract="0.24586374"
                           y3="0.01564"
                           yFract="0.00185308"
                           z3="8.65816"
                           zFract="0.38965617"/>
                     <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="4.17153"
                           xFract="0.49425711"
                           y3="0.06635"
                           yFract="0.00786137"
                           z3="6.39096"
                           zFract="0.28762196"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.17303"
                           xFract="0.49443483"
                           y3="1.99345"
                           yFract="0.23619076"
                           z3="8.60788"
                           zFract="0.38739334"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30894"
                           xFract="0.74750474"
                           y3="6.33383"
                           yFract="0.75045379"
                           z3="6.39581"
                           zFract="0.28784023"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00773"
                           xFract="-0.00091588"
                           y3="2.08664"
                           yFract="0.24723223"
                           z3="8.64805"
                           zFract="0.38920117"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13797"
                           xFract="0.25331398"
                           y3="6.39312"
                           yFract="0.75747867"
                           z3="6.41021"
                           zFract="0.2884883"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.04187"
                           xFract="-0.0049609"
                           y3="6.3563"
                           yFract="0.75311611"
                           z3="8.5304"
                           zFract="0.38390639"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.42886"
                           xFract="0.76171327"
                           y3="4.2149"
                           yFract="0.49939573"
                           z3="8.54624"
                           zFract="0.38461926"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12412"
                           xFract="0.25167299"
                           y3="2.08828"
                           yFract="0.24742654"
                           z3="6.44834"
                           zFract="0.29020432"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09837"
                           xFract="0.24862204"
                           y3="4.2366"
                           yFract="0.50196682"
                           z3="4.22229"
                           zFract="0.19002205"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.05907"
                           xFract="-0.00699882"
                           y3="2.11765"
                           yFract="0.2509064"
                           z3="6.26274"
                           zFract="0.28185149"/>
                     <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="2.09293"
                           xFract="0.24797749"
                           y3="0.00639"
                           yFract="0.00075711"
                           z3="6.25011"
                           zFract="0.28128308"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00152962"
                           y3="0.00864"
                           yFract="0.0010237"
                           z3="4.2390"
                           zFract="0.19077408"/>
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                           id="a48"
                           x3="-0.00453"
                           xFract="-0.00053673"
                           y3="0.00514"
                           yFract="0.000609"
                           z3="8.53694"
                           zFract="0.38420072"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11426"
                           xFract="0.25050474"
                           y3="2.11779"
                           yFract="0.25092299"
                           z3="4.2022"
                           zFract="0.18911791"/>
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                           x3="2.15115"
                           xFract="0.25487559"
                           y3="2.15992"
                           yFract="0.25591469"
                           z3="8.56826"
                           zFract="0.38561026"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.25407"
                           xFract="0.50403673"
                           y3="2.25551"
                           yFract="0.26724052"
                           z3="6.23446"
                           zFract="0.28057876"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74723815"
                           y3="-0.00932"
                           yFract="-0.00110427"
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                           zFract="0.28963186"/>
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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="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.15654"
                           xFract="0.49248104"
                           y3="4.23107"
                           yFract="0.50131161"
                           z3="9.83059"
                           zFract="0.44242079"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.03775"
                           xFract="0.24143957"
                           y3="4.22838"
                           yFract="0.50099289"
                           z3="8.50918"
                           zFract="0.3829514"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32027"
                           xFract="0.74884716"
                           y3="-0.01652"
                           yFract="-0.00195735"
                           z3="4.24987"
                           zFract="0.19126328"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3308"
                           xFract="0.75009479"
                           y3="4.24799"
                           yFract="0.50331635"
                           z3="4.25462"
                           zFract="0.19147705"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21308"
                           xFract="0.49918009"
                           y3="6.39499"
                           yFract="0.75770024"
                           z3="8.53417"
                           zFract="0.38407606"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00143"
                           xFract="0.00016943"
                           y3="0.0384"
                           yFract="0.00454976"
                           z3="6.39734"
                           zFract="0.28790909"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.0335"
                           xFract="-0.00396919"
                           y3="6.34333"
                           yFract="0.75157938"
                           z3="4.2360"
                           zFract="0.19063906"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22546"
                           xFract="0.50064692"
                           y3="4.23166"
                           yFract="0.50138152"
                           z3="6.27694"
                           zFract="0.28249055"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22438"
                           xFract="0.50051896"
                           y3="2.12675"
                           yFract="0.2519846"
                           z3="4.20903"
                           zFract="0.18942529"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29529"
                           xFract="0.74588744"
                           y3="-0.02373"
                           yFract="-0.00281161"
                           z3="8.52441"
                           zFract="0.38363681"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00325"
                           xFract="0.00038507"
                           y3="4.1993"
                           yFract="0.49754739"
                           z3="6.37816"
                           zFract="0.2870459"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02043"
                           xFract="-0.00242062"
                           y3="2.10747"
                           yFract="0.24970024"
                           z3="4.22553"
                           zFract="0.19016787"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.29537"
                           xFract="0.74589692"
                           y3="2.11066"
                           yFract="0.2500782"
                           z3="6.40618"
                           zFract="0.28830693"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09938"
                           xFract="0.24874171"
                           y3="-0.00651"
                           yFract="-0.00077133"
                           z3="4.2179"
                           zFract="0.18982448"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23024"
                           xFract="0.50121327"
                           y3="6.36565"
                           yFract="0.75422393"
                           z3="4.25028"
                           zFract="0.19128173"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.07542"
                           xFract="0.24590284"
                           y3="0.01533"
                           yFract="0.00181635"
                           z3="8.66106"
                           zFract="0.38978668"/>
                     <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="4.17132"
                           xFract="0.49423223"
                           y3="0.06476"
                           yFract="0.00767299"
                           z3="6.39056"
                           zFract="0.28760396"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.17269"
                           xFract="0.49439455"
                           y3="1.99534"
                           yFract="0.23641469"
                           z3="8.60999"
                           zFract="0.3874883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30713"
                           xFract="0.74729028"
                           y3="6.33401"
                           yFract="0.75047512"
                           z3="6.39623"
                           zFract="0.28785914"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00776"
                           xFract="-0.00091943"
                           y3="2.08584"
                           yFract="0.24713744"
                           z3="8.64944"
                           zFract="0.38926373"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13772"
                           xFract="0.25328436"
                           y3="6.39262"
                           yFract="0.75741943"
                           z3="6.41267"
                           zFract="0.28859901"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.04092"
                           xFract="-0.00484834"
                           y3="6.35646"
                           yFract="0.75313507"
                           z3="8.53152"
                           zFract="0.3839568"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.42579"
                           xFract="0.76134953"
                           y3="4.21547"
                           yFract="0.49946327"
                           z3="8.54747"
                           zFract="0.38467462"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1242"
                           xFract="0.25168246"
                           y3="2.08851"
                           yFract="0.24745379"
                           z3="6.44897"
                           zFract="0.29023267"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09849"
                           xFract="0.24863626"
                           y3="4.23622"
                           yFract="0.5019218"
                           z3="4.22353"
                           zFract="0.19007786"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.05854"
                           xFract="-0.00693602"
                           y3="2.1171"
                           yFract="0.25084123"
                           z3="6.26324"
                           zFract="0.28187399"/>
                     <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="2.09474"
                           xFract="0.24819194"
                           y3="0.00661"
                           yFract="0.00078318"
                           z3="6.24932"
                           zFract="0.28124752"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01299"
                           xFract="-0.0015391"
                           y3="0.00823"
                           yFract="0.00097512"
                           z3="4.24003"
                           zFract="0.19082043"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00411"
                           xFract="-0.00048697"
                           y3="0.00653"
                           yFract="0.0007737"
                           z3="8.53755"
                           zFract="0.38422817"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25032109"
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                           yFract="0.25090877"
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                           xFract="0.25477725"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50380213"
                           y3="2.25636"
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                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a37 a44" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.15565"
                           xFract="0.49237559"
                           y3="4.23129"
                           yFract="0.50133768"
                           z3="9.83203"
                           zFract="0.4424856"/>
                     <atom elementType="Ni"
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                           x3="2.03672"
                           xFract="0.24131754"
                           y3="4.22816"
                           yFract="0.50096682"
                           z3="8.50978"
                           zFract="0.3829784"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32034"
                           xFract="0.74885545"
                           y3="-0.01625"
                           yFract="-0.00192536"
                           z3="4.24988"
                           zFract="0.19126373"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33041"
                           xFract="0.75004858"
                           y3="4.24781"
                           yFract="0.50329502"
                           z3="4.25514"
                           zFract="0.19150045"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21295"
                           xFract="0.49916469"
                           y3="6.39543"
                           yFract="0.75775237"
                           z3="8.53502"
                           zFract="0.38411431"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00166"
                           xFract="0.00019668"
                           y3="0.03837"
                           yFract="0.00454621"
                           z3="6.39774"
                           zFract="0.28792709"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.0337"
                           xFract="-0.00399289"
                           y3="6.34358"
                           yFract="0.751609"
                           z3="4.23633"
                           zFract="0.19065392"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22514"
                           xFract="0.500609"
                           y3="4.23146"
                           yFract="0.50135782"
                           z3="6.27689"
                           zFract="0.2824883"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22461"
                           xFract="0.50054621"
                           y3="2.12662"
                           yFract="0.25196919"
                           z3="4.20926"
                           zFract="0.18943564"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29501"
                           xFract="0.74585427"
                           y3="-0.02332"
                           yFract="-0.00276303"
                           z3="8.52473"
                           zFract="0.38365122"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00286"
                           xFract="0.00033886"
                           y3="4.19896"
                           yFract="0.49750711"
                           z3="6.37861"
                           zFract="0.28706616"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02039"
                           xFract="-0.00241588"
                           y3="2.1072"
                           yFract="0.24966825"
                           z3="4.22592"
                           zFract="0.19018542"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.2950"
                           xFract="0.74585308"
                           y3="2.1109"
                           yFract="0.25010664"
                           z3="6.40658"
                           zFract="0.28832493"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.0993"
                           xFract="0.24873223"
                           y3="-0.00645"
                           yFract="-0.00076422"
                           z3="4.21781"
                           zFract="0.18982043"/>
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                           id="a22"
                           x3="4.22997"
                           xFract="0.50118128"
                           y3="6.36557"
                           yFract="0.75421445"
                           z3="4.25022"
                           zFract="0.19127903"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.07561"
                           xFract="0.24592536"
                           y3="0.0153"
                           yFract="0.0018128"
                           z3="8.66219"
                           zFract="0.38983753"/>
                     <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="4.17132"
                           xFract="0.49423223"
                           y3="0.06412"
                           yFract="0.00759716"
                           z3="6.39043"
                           zFract="0.28759811"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.17262"
                           xFract="0.49438626"
                           y3="1.99588"
                           yFract="0.23647867"
                           z3="8.61072"
                           zFract="0.38752115"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30651"
                           xFract="0.74721682"
                           y3="6.3340"
                           yFract="0.75047393"
                           z3="6.39641"
                           zFract="0.28786724"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00778"
                           xFract="-0.0009218"
                           y3="2.08571"
                           yFract="0.24712204"
                           z3="8.64993"
                           zFract="0.38928578"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13762"
                           xFract="0.25327251"
                           y3="6.39239"
                           yFract="0.75739218"
                           z3="6.41361"
                           zFract="0.28864131"/>
                     <atom elementType="Zn"
                           id="a36"
                           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="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
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                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
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                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
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                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</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>
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                           id="a1"
                           x3="4.14763"
                           xFract="0.49142536"
                           y3="4.23331"
                           yFract="0.50157701"
                           z3="9.84501"
                           zFract="0.44306976"/>
                     <atom elementType="Ni"
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                           x3="2.02744"
                           xFract="0.24021801"
                           y3="4.22619"
                           yFract="0.50073341"
                           z3="8.5152"
                           zFract="0.38322232"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32092"
                           xFract="0.74892417"
                           y3="-0.01374"
                           yFract="-0.00162796"
                           z3="4.24996"
                           zFract="0.19126733"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32685"
                           xFract="0.74962678"
                           y3="4.24617"
                           yFract="0.50310071"
                           z3="4.25974"
                           zFract="0.19170747"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21179"
                           xFract="0.49902725"
                           y3="6.39944"
                           yFract="0.75822749"
                           z3="8.54269"
                           zFract="0.3844595"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00371"
                           xFract="0.00043957"
                           y3="0.03814"
                           yFract="0.00451896"
                           z3="6.40134"
                           zFract="0.28808911"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03545"
                           xFract="-0.00420024"
                           y3="6.3459"
                           yFract="0.75188389"
                           z3="4.23922"
                           zFract="0.19078398"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22227"
                           xFract="0.50026896"
                           y3="4.22966"
                           yFract="0.50114455"
                           z3="6.27649"
                           zFract="0.2824703"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22661"
                           xFract="0.50078318"
                           y3="2.12547"
                           yFract="0.25183294"
                           z3="4.21136"
                           zFract="0.18953015"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29257"
                           xFract="0.74556517"
                           y3="-0.01962"
                           yFract="-0.00232464"
                           z3="8.52755"
                           zFract="0.38377813"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00064"
                           xFract="-0.00007583"
                           y3="4.19593"
                           yFract="0.4971481"
                           z3="6.38264"
                           zFract="0.28724752"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02003"
                           xFract="-0.00237322"
                           y3="2.10476"
                           yFract="0.24937915"
                           z3="4.22943"
                           zFract="0.19034338"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.29171"
                           xFract="0.74546327"
                           y3="2.11306"
                           yFract="0.25036256"
                           z3="6.41019"
                           zFract="0.2884874"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09859"
                           xFract="0.2486481"
                           y3="-0.00591"
                           yFract="-0.00070024"
                           z3="4.21705"
                           zFract="0.18978623"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22755"
                           xFract="0.50089455"
                           y3="6.36484"
                           yFract="0.75412796"
                           z3="4.24964"
                           zFract="0.19125293"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.07736"
                           xFract="0.2461327"
                           y3="0.01499"
                           yFract="0.00177607"
                           z3="8.67243"
                           zFract="0.39029838"/>
                     <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="4.17131"
                           xFract="0.49423104"
                           y3="0.05837"
                           yFract="0.00691588"
                           z3="6.3893"
                           zFract="0.28754725"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.17194"
                           xFract="0.49430569"
                           y3="2.00066"
                           yFract="0.23704502"
                           z3="8.61722"
                           zFract="0.38781368"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30095"
                           xFract="0.74655806"
                           y3="6.33386"
                           yFract="0.75045735"
                           z3="6.39803"
                           zFract="0.28794014"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00792"
                           xFract="-0.00093839"
                           y3="2.08456"
                           yFract="0.24698578"
                           z3="8.65432"
                           zFract="0.38948335"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13674"
                           xFract="0.25316825"
                           y3="6.3904"
                           yFract="0.7571564"
                           z3="6.42201"
                           zFract="0.28901935"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03755"
                           xFract="-0.00444905"
                           y3="6.35506"
                           yFract="0.75296919"
                           z3="8.53526"
                           zFract="0.38412511"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.41563"
                           xFract="0.76014573"
                           y3="4.21807"
                           yFract="0.49977133"
                           z3="8.55073"
                           zFract="0.38482133"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12378"
                           xFract="0.2516327"
                           y3="2.0887"
                           yFract="0.2474763"
                           z3="6.45186"
                           zFract="0.29036274"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09906"
                           xFract="0.24870379"
                           y3="4.23504"
                           yFract="0.50178199"
                           z3="4.22791"
                           zFract="0.19027498"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.05595"
                           xFract="-0.00662915"
                           y3="2.1146"
                           yFract="0.25054502"
                           z3="6.26617"
                           zFract="0.28200585"/>
                     <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="2.10269"
                           xFract="0.24913389"
                           y3="0.00722"
                           yFract="0.00085545"
                           z3="6.24852"
                           zFract="0.28121152"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01433"
                           xFract="-0.00169787"
                           y3="0.00579"
                           yFract="0.00068602"
                           z3="4.24352"
                           zFract="0.1909775"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00236"
                           xFract="-0.00027962"
                           y3="0.01133"
                           yFract="0.00134242"
                           z3="8.53978"
                           zFract="0.38432853"/>
                     <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="2.10828"
                           xFract="0.24979621"
                           y3="2.11724"
                           yFract="0.25085782"
                           z3="4.19395"
                           zFract="0.18874662"/>
                     <atom elementType="O"
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                           x3="2.14722"
                           xFract="0.25440995"
                           y3="2.15969"
                           yFract="0.25588744"
                           z3="8.57723"
                           zFract="0.38601395"/>
                     <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="4.24376"
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                     <bond atomRefs2="a23 a58" 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 a58" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.14944"
                           xFract="0.49163981"
                           y3="4.23303"
                           yFract="0.50154384"
                           z3="9.83898"
                           zFract="0.44279838"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.0304"
                           xFract="0.24056872"
                           y3="4.22681"
                           yFract="0.50080687"
                           z3="8.51339"
                           zFract="0.38314086"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3208"
                           xFract="0.74890995"
                           y3="-0.01433"
                           yFract="-0.00169787"
                           z3="4.25001"
                           zFract="0.19126958"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32823"
                           xFract="0.74979028"
                           y3="4.24667"
                           yFract="0.50315995"
                           z3="4.25818"
                           zFract="0.19163726"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21207"
                           xFract="0.49906043"
                           y3="6.39791"
                           yFract="0.75804621"
                           z3="8.54058"
                           zFract="0.38436454"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00315"
                           xFract="0.00037322"
                           y3="0.03837"
                           yFract="0.00454621"
                           z3="6.40019"
                           zFract="0.28803735"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03503"
                           xFract="-0.00415047"
                           y3="6.34512"
                           yFract="0.75179147"
                           z3="4.23857"
                           zFract="0.19075473"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22304"
                           xFract="0.50036019"
                           y3="4.23007"
                           yFract="0.50119313"
                           z3="6.27642"
                           zFract="0.28246715"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22574"
                           xFract="0.50068009"
                           y3="2.12571"
                           yFract="0.25186137"
                           z3="4.21061"
                           zFract="0.1894964"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29319"
                           xFract="0.74563863"
                           y3="-0.02053"
                           yFract="-0.00243246"
                           z3="8.52665"
                           zFract="0.38373762"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00029"
                           xFract="0.00003436"
                           y3="4.19693"
                           yFract="0.49726659"
                           z3="6.38169"
                           zFract="0.28720477"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02028"
                           xFract="-0.00240284"
                           y3="2.10545"
                           yFract="0.2494609"
                           z3="4.22826"
                           zFract="0.19029073"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.29276"
                           xFract="0.74558768"
                           y3="2.11238"
                           yFract="0.25028199"
                           z3="6.40931"
                           zFract="0.28844779"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09892"
                           xFract="0.2486872"
                           y3="-0.00601"
                           yFract="-0.00071209"
                           z3="4.21672"
                           zFract="0.18977138"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22797"
                           xFract="0.50094431"
                           y3="6.36514"
                           yFract="0.75416351"
                           z3="4.24966"
                           zFract="0.19125383"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.07704"
                           xFract="0.24609479"
                           y3="0.01531"
                           yFract="0.00181398"
                           z3="8.66981"
                           zFract="0.39018047"/>
                     <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="4.17167"
                           xFract="0.4942737"
                           y3="0.05998"
                           yFract="0.00710664"
                           z3="6.38986"
                           zFract="0.28757246"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.1721"
                           xFract="0.49432464"
                           y3="1.99891"
                           yFract="0.23683768"
                           z3="8.61541"
                           zFract="0.38773222"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30262"
                           xFract="0.74675592"
                           y3="6.33392"
                           yFract="0.75046445"
                           z3="6.3978"
                           zFract="0.28792979"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00796"
                           xFract="-0.00094313"
                           y3="2.08544"
                           yFract="0.24709005"
                           z3="8.65315"
                           zFract="0.38943069"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13694"
                           xFract="0.25319194"
                           y3="6.39099"
                           yFract="0.7572263"
                           z3="6.41983"
                           zFract="0.28892124"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03859"
                           xFract="-0.00457227"
                           y3="6.35536"
                           yFract="0.75300474"
                           z3="8.5343"
                           zFract="0.38408191"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.41864"
                           xFract="0.76050237"
                           y3="4.21753"
                           yFract="0.49970735"
                           z3="8.54968"
                           zFract="0.38477408"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12374"
                           xFract="0.25162796"
                           y3="2.08842"
                           yFract="0.24744313"
                           z3="6.45153"
                           zFract="0.29034788"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09872"
                           xFract="0.24866351"
                           y3="4.23547"
                           yFract="0.50183294"
                           z3="4.22668"
                           zFract="0.19021962"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.05661"
                           xFract="-0.00670735"
                           y3="2.11534"
                           yFract="0.2506327"
                           z3="6.26574"
                           zFract="0.2819865"/>
                     <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="2.10067"
                           xFract="0.24889455"
                           y3="0.00691"
                           yFract="0.00081872"
                           z3="6.24939"
                           zFract="0.28125068"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01403"
                           xFract="-0.00166232"
                           y3="0.0063"
                           yFract="0.00074645"
                           z3="4.24254"
                           zFract="0.19093339"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00271"
                           xFract="-0.00032109"
                           y3="0.00967"
                           yFract="0.00114573"
                           z3="8.53925"
                           zFract="0.38430468"/>
                     <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="0.24998815"
                           y3="2.11733"
                           yFract="0.25086848"
                           z3="4.19576"
                           zFract="0.18882808"/>
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                           xFract="0.25449645"
                           y3="2.1598"
                           yFract="0.25590047"
                           z3="8.57554"
                           zFract="0.38593789"/>
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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="0.50308294"
                           y3="2.2581"
                           yFract="0.26754739"
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                           zFract="0.28085194"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74824052"
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                           yFract="0.25119668"
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                           xFract="0.73750829"
                           y3="2.12805"
                           yFract="0.25213863"
                           z3="8.5589"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13216"
                           xFract="0.25262559"
                           y3="4.25841"
                           yFract="0.50455095"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               <molecule id="calculation.position.65">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.49161848"
                           y3="4.23313"
                           yFract="0.50155569"
                           z3="9.83819"
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                           y3="4.22683"
                           yFract="0.50080924"
                           z3="8.5133"
                           zFract="0.38313681"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74891114"
                           y3="-0.01428"
                           yFract="-0.00169194"
                           z3="4.25004"
                           zFract="0.19127093"/>
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                           x3="6.32836"
                           xFract="0.74980569"
                           y3="4.24668"
                           yFract="0.50316114"
                           z3="4.2581"
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                           xFract="0.5000"
                           y3="4.2200"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49905806"
                           y3="6.39778"
                           yFract="0.75803081"
                           z3="8.54062"
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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="0.00037441"
                           y3="0.03843"
                           yFract="0.00455332"
                           z3="6.40015"
                           zFract="0.28803555"/>
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                           y3="6.34508"
                           yFract="0.75178673"
                           z3="4.23863"
                           zFract="0.19075743"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.500359"
                           y3="4.23003"
                           yFract="0.50118839"
                           z3="6.27635"
                           zFract="0.282464"/>
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                           xFract="0.50066706"
                           y3="2.12568"
                           yFract="0.25185782"
                           z3="4.21056"
                           zFract="0.18949415"/>
                     <atom elementType="Mg"
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                           xFract="0.74563626"
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                           yFract="-0.00242654"
                           z3="8.52661"
                           zFract="0.38373582"/>
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                           x3="0.00027"
                           xFract="0.00003199"
                           y3="4.19698"
                           yFract="0.49727251"
                           z3="6.38177"
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                           xFract="-0.00240877"
                           y3="2.10544"
                           yFract="0.24945972"
                           z3="4.22821"
                           zFract="0.19028848"/>
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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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                           y3="2.11236"
                           yFract="0.25027962"
                           z3="6.40936"
                           zFract="0.28845005"/>
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                           xFract="0.24869194"
                           y3="-0.00599"
                           yFract="-0.00070972"
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                           zFract="0.18976238"/>
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                           xFract="0.50093246"
                           y3="6.36517"
                           yFract="0.75416706"
                           z3="4.24961"
                           zFract="0.19125158"/>
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                           xFract="0.24610308"
                           y3="0.01539"
                           yFract="0.00182346"
                           z3="8.66992"
                           zFract="0.39018542"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49428791"
                           y3="0.05996"
                           yFract="0.00710427"
                           z3="6.38994"
                           zFract="0.28757606"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.17209"
                           xFract="0.49432346"
                           y3="1.99878"
                           yFract="0.23682227"
                           z3="8.61543"
                           zFract="0.38773312"/>
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                           x3="6.30264"
                           xFract="0.74675829"
                           y3="6.33392"
                           yFract="0.75046445"
                           z3="6.39788"
                           zFract="0.28793339"/>
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                           id="a29"
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                           xFract="-0.00094668"
                           y3="2.08563"
                           yFract="0.24711256"
                           z3="8.65318"
                           zFract="0.38943204"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.14726"
                           xFract="0.49138152"
                           y3="4.23363"
                           yFract="0.50161493"
                           z3="9.84048"
                           zFract="0.44286589"/>
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                           xFract="0.24080924"
                           y3="4.22726"
                           yFract="0.50086019"
                           z3="8.51195"
                           zFract="0.38307606"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32101"
                           xFract="0.74893483"
                           y3="-0.01364"
                           yFract="-0.00161611"
                           z3="4.25037"
                           zFract="0.19128578"/>
                     <atom elementType="Ni"
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                           x3="6.33023"
                           xFract="0.75002725"
                           y3="4.24686"
                           yFract="0.50318246"
                           z3="4.25651"
                           zFract="0.19156211"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21182"
                           xFract="0.49903081"
                           y3="6.39564"
                           yFract="0.75777725"
                           z3="8.54117"
                           zFract="0.38439109"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00329"
                           xFract="0.00038981"
                           y3="0.03942"
                           yFract="0.00467062"
                           z3="6.39941"
                           zFract="0.28800225"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03555"
                           xFract="-0.00421209"
                           y3="6.34435"
                           yFract="0.75170024"
                           z3="4.23955"
                           zFract="0.19079883"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22283"
                           xFract="0.50033531"
                           y3="4.22953"
                           yFract="0.50112915"
                           z3="6.27512"
                           zFract="0.28240864"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22377"
                           xFract="0.50044668"
                           y3="2.12527"
                           yFract="0.25180924"
                           z3="4.20951"
                           zFract="0.18944689"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29294"
                           xFract="0.745609"
                           y3="-0.01963"
                           yFract="-0.00232583"
                           z3="8.52613"
                           zFract="0.38371422"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00015"
                           xFract="-0.00001777"
                           y3="4.19787"
                           yFract="0.49737796"
                           z3="6.38284"
                           zFract="0.28725653"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02112"
                           xFract="-0.00250237"
                           y3="2.10551"
                           yFract="0.24946801"
                           z3="4.22714"
                           zFract="0.19024032"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.29356"
                           xFract="0.74568246"
                           y3="2.11211"
                           yFract="0.25025"
                           z3="6.4101"
                           zFract="0.28848335"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09971"
                           xFract="0.24878081"
                           y3="-0.0056"
                           yFract="-0.00066351"
                           z3="4.2134"
                           zFract="0.18962196"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2263"
                           xFract="0.50074645"
                           y3="6.36561"
                           yFract="0.75421919"
                           z3="4.24871"
                           zFract="0.19121107"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.07808"
                           xFract="0.24621801"
                           y3="0.01683"
                           yFract="0.00199408"
                           z3="8.67166"
                           zFract="0.39026373"/>
                     <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="4.1737"
                           xFract="0.49451422"
                           y3="0.05986"
                           yFract="0.00709242"
                           z3="6.39152"
                           zFract="0.28764716"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.17195"
                           xFract="0.49430687"
                           y3="1.99646"
                           yFract="0.23654739"
                           z3="8.61567"
                           zFract="0.38774392"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30325"
                           xFract="0.74683057"
                           y3="6.33393"
                           yFract="0.75046564"
                           z3="6.39925"
                           zFract="0.28799505"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00849"
                           xFract="-0.00100592"
                           y3="2.08879"
                           yFract="0.24748697"
                           z3="8.65363"
                           zFract="0.3894523"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
                           x3="2.13659"
                           xFract="0.25315047"
                           y3="6.39122"
                           yFract="0.75725355"
                           z3="6.42102"
                           zFract="0.2889748"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
                           x3="-0.03973"
                           xFract="-0.00470735"
                           y3="6.35504"
                           yFract="0.75296682"
                           z3="8.53419"
                           zFract="0.38407696"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.42119"
                           xFract="0.7608045"
                           y3="4.2183"
                           yFract="0.49979858"
                           z3="8.54829"
                           zFract="0.38471152"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12283"
                           xFract="0.25152014"
                           y3="2.08688"
                           yFract="0.24726066"
                           z3="6.45407"
                           zFract="0.2904622"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09748"
                           xFract="0.24851659"
                           y3="4.2362"
                           yFract="0.50191943"
                           z3="4.22588"
                           zFract="0.19018362"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.0565"
                           xFract="-0.00669431"
                           y3="2.11589"
                           yFract="0.25069787"
                           z3="6.26765"
                           zFract="0.28207246"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10149"
                           xFract="0.24899171"
                           y3="0.00578"
                           yFract="0.00068483"
                           z3="6.25341"
                           zFract="0.28143159"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.0143"
                           xFract="-0.00169431"
                           y3="0.00561"
                           yFract="0.00066469"
                           z3="4.24202"
                           zFract="0.19090999"/>
                     <atom elementType="O"
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                           xFract="-0.00022986"
                           y3="0.00709"
                           yFract="0.00084005"
                           z3="8.53961"
                           zFract="0.38432088"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
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                     <bond atomRefs2="a19 a74" order="S"/>
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                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a58" 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 a58" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.14644"
                           xFract="0.49128436"
                           y3="4.23369"
                           yFract="0.50162204"
                           z3="9.84266"
                           zFract="0.442964"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.03208"
                           xFract="0.24076777"
                           y3="4.22739"
                           yFract="0.50087559"
                           z3="8.51191"
                           zFract="0.38307426"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32088"
                           xFract="0.74891943"
                           y3="-0.01355"
                           yFract="-0.00160545"
                           z3="4.25039"
                           zFract="0.19128668"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33027"
                           xFract="0.75003199"
                           y3="4.24688"
                           yFract="0.50318483"
                           z3="4.25601"
                           zFract="0.1915396"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21156"
                           xFract="0.4990"
                           y3="6.39594"
                           yFract="0.7578128"
                           z3="8.54154"
                           zFract="0.38440774"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0034"
                           xFract="0.00040284"
                           y3="0.03966"
                           yFract="0.00469905"
                           z3="6.39934"
                           zFract="0.2879991"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03558"
                           xFract="-0.00421564"
                           y3="6.34422"
                           yFract="0.75168483"
                           z3="4.23973"
                           zFract="0.19080693"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2227"
                           xFract="0.50031991"
                           y3="4.22938"
                           yFract="0.50111137"
                           z3="6.27478"
                           zFract="0.28239334"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22338"
                           xFract="0.50040047"
                           y3="2.12515"
                           yFract="0.25179502"
                           z3="4.20942"
                           zFract="0.18944284"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29295"
                           xFract="0.74561019"
                           y3="-0.01919"
                           yFract="-0.0022737"
                           z3="8.5262"
                           zFract="0.38371737"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00051"
                           xFract="-0.00006043"
                           y3="4.19816"
                           yFract="0.49741232"
                           z3="6.38308"
                           zFract="0.28726733"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02128"
                           xFract="-0.00252133"
                           y3="2.10565"
                           yFract="0.2494846"
                           z3="4.22709"
                           zFract="0.19023807"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.29364"
                           xFract="0.74569194"
                           y3="2.11213"
                           yFract="0.25025237"
                           z3="6.41032"
                           zFract="0.28849325"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09997"
                           xFract="0.24881161"
                           y3="-0.00565"
                           yFract="-0.00066943"
                           z3="4.21343"
                           zFract="0.18962331"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22589"
                           xFract="0.50069787"
                           y3="6.36554"
                           yFract="0.7542109"
                           z3="4.24839"
                           zFract="0.19119667"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.0782"
                           xFract="0.24623223"
                           y3="0.01729"
                           yFract="0.00204858"
                           z3="8.67252"
                           zFract="0.39030243"/>
                     <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="4.17416"
                           xFract="0.49456872"
                           y3="0.05997"
                           yFract="0.00710545"
                           z3="6.39221"
                           zFract="0.28767822"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.17194"
                           xFract="0.49430569"
                           y3="1.9959"
                           yFract="0.23648104"
                           z3="8.6159"
                           zFract="0.38775428"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30324"
                           xFract="0.74682938"
                           y3="6.33377"
                           yFract="0.75044668"
                           z3="6.39963"
                           zFract="0.28801215"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00879"
                           xFract="-0.00104147"
                           y3="2.08951"
                           yFract="0.24757227"
                           z3="8.6539"
                           zFract="0.38946445"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13642"
                           xFract="0.25313033"
                           y3="6.39141"
                           yFract="0.75727607"
                           z3="6.42142"
                           zFract="0.2889928"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03998"
                           xFract="-0.00473697"
                           y3="6.35509"
                           yFract="0.75297275"
                           z3="8.5342"
                           zFract="0.38407741"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.42158"
                           xFract="0.76085071"
                           y3="4.21848"
                           yFract="0.49981991"
                           z3="8.54771"
                           zFract="0.38468542"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12266"
                           xFract="0.2515"
                           y3="2.08624"
                           yFract="0.24718483"
                           z3="6.45499"
                           zFract="0.2905036"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09714"
                           xFract="0.2484763"
                           y3="4.23615"
                           yFract="0.50191351"
                           z3="4.22561"
                           zFract="0.19017147"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.05642"
                           xFract="-0.00668483"
                           y3="2.11584"
                           yFract="0.25069194"
                           z3="6.26778"
                           zFract="0.28207831"/>
                     <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="2.10192"
                           xFract="0.24904265"
                           y3="0.00525"
                           yFract="0.00062204"
                           z3="6.25392"
                           zFract="0.28145455"/>
                     <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"
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                           xFract="-0.00167773"
                           y3="0.00572"
                           yFract="0.00067773"
                           z3="4.2420"
                           zFract="0.19090909"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00020024"
                           y3="0.00672"
                           yFract="0.00079621"
                           z3="8.53969"
                           zFract="0.38432448"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.11715"
                           yFract="0.25084716"
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                           z3="8.57692"
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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="0.50313507"
                           y3="2.2539"
                           yFract="0.26704976"
                           z3="6.23958"
                           zFract="0.28080918"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49140403"
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                           yFract="-0.00841469"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.74809716"
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                           yFract="0.25134123"
                           z3="4.16858"
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                           xFract="0.73744787"
                           y3="2.1287"
                           yFract="0.25221564"
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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="-0.01260782"
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                           yFract="0.75154621"
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                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.12797"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
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               <molecule id="calculation.position.70">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.14599"
                           xFract="0.49123104"
                           y3="4.23374"
                           yFract="0.50162796"
                           z3="9.84319"
                           zFract="0.44298785"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.03147"
                           xFract="0.2406955"
                           y3="4.22743"
                           yFract="0.50088033"
                           z3="8.51212"
                           zFract="0.38308371"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32074"
                           xFract="0.74890284"
                           y3="-0.01358"
                           yFract="-0.001609"
                           z3="4.25034"
                           zFract="0.19128443"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32998"
                           xFract="0.74999763"
                           y3="4.24686"
                           yFract="0.50318246"
                           z3="4.25586"
                           zFract="0.19153285"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21137"
                           xFract="0.49897749"
                           y3="6.39657"
                           yFract="0.75788744"
                           z3="8.54177"
                           zFract="0.38441809"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00346"
                           xFract="0.00040995"
                           y3="0.0397"
                           yFract="0.00470379"
                           z3="6.39942"
                           zFract="0.2880027"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03552"
                           xFract="-0.00420853"
                           y3="6.34423"
                           yFract="0.75168602"
                           z3="4.23971"
                           zFract="0.19080603"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22258"
                           xFract="0.50030569"
                           y3="4.22934"
                           yFract="0.50110664"
                           z3="6.27472"
                           zFract="0.28239064"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22336"
                           xFract="0.5003981"
                           y3="2.12512"
                           yFract="0.25179147"
                           z3="4.20952"
                           zFract="0.18944734"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29301"
                           xFract="0.7456173"
                           y3="-0.01894"
                           yFract="-0.00224408"
                           z3="8.52636"
                           zFract="0.38372457"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00075"
                           xFract="-0.00008886"
                           y3="4.19826"
                           yFract="0.49742417"
                           z3="6.38308"
                           zFract="0.28726733"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02128"
                           xFract="-0.00252133"
                           y3="2.10575"
                           yFract="0.24949645"
                           z3="4.22723"
                           zFract="0.19024437"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.29356"
                           xFract="0.74568246"
                           y3="2.11219"
                           yFract="0.25025948"
                           z3="6.41038"
                           zFract="0.28849595"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10006"
                           xFract="0.24882227"
                           y3="-0.00576"
                           yFract="-0.00068246"
                           z3="4.21401"
                           zFract="0.18964941"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2258"
                           xFract="0.5006872"
                           y3="6.36538"
                           yFract="0.75419194"
                           z3="4.24827"
                           zFract="0.19119127"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.07813"
                           xFract="0.24622393"
                           y3="0.01743"
                           yFract="0.00206517"
                           z3="8.67302"
                           zFract="0.39032493"/>
                     <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="4.17422"
                           xFract="0.49457583"
                           y3="0.06008"
                           yFract="0.00711848"
                           z3="6.39256"
                           zFract="0.28769397"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.17195"
                           xFract="0.49430687"
                           y3="1.99584"
                           yFract="0.23647393"
                           z3="8.61609"
                           zFract="0.38776283"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30311"
                           xFract="0.74681398"
                           y3="6.33363"
                           yFract="0.75043009"
                           z3="6.39972"
                           zFract="0.2880162"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00896"
                           xFract="-0.00106161"
                           y3="2.08957"
                           yFract="0.24757938"
                           z3="8.65407"
                           zFract="0.3894721"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13632"
                           xFract="0.25311848"
                           y3="6.39151"
                           yFract="0.75728791"
                           z3="6.42159"
                           zFract="0.28900045"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03999"
                           xFract="-0.00473815"
                           y3="6.3552"
                           yFract="0.75298578"
                           z3="8.53422"
                           zFract="0.38407831"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.42146"
                           xFract="0.76083649"
                           y3="4.21851"
                           yFract="0.49982346"
                           z3="8.54742"
                           zFract="0.38467237"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12265"
                           xFract="0.25149882"
                           y3="2.08594"
                           yFract="0.24714929"
                           z3="6.45538"
                           zFract="0.29052115"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09703"
                           xFract="0.24846327"
                           y3="4.23596"
                           yFract="0.501891"
                           z3="4.22552"
                           zFract="0.19016742"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.05636"
                           xFract="-0.00667773"
                           y3="2.1157"
                           yFract="0.25067536"
                           z3="6.26756"
                           zFract="0.28206841"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.24907938"
                           y3="0.00497"
                           yFract="0.00058886"
                           z3="6.25369"
                           zFract="0.28144419"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.0016564"
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                           yFract="0.00070261"
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                           zFract="0.19091269"/>
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                           xFract="-0.00018839"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               <molecule id="calculation.position.72">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.14494"
                           xFract="0.49110664"
                           y3="4.2339"
                           yFract="0.50164692"
                           z3="9.84362"
                           zFract="0.4430072"/>
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                           x3="2.03011"
                           xFract="0.24053436"
                           y3="4.22754"
                           yFract="0.50089336"
                           z3="8.51261"
                           zFract="0.38310576"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32042"
                           xFract="0.74886493"
                           y3="-0.01366"
                           yFract="-0.00161848"
                           z3="4.25023"
                           zFract="0.19127948"/>
                     <atom elementType="Ni"
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                           x3="6.32931"
                           xFract="0.74991825"
                           y3="4.2468"
                           yFract="0.50317536"
                           z3="4.25552"
                           zFract="0.19151755"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21094"
                           xFract="0.49892654"
                           y3="6.39798"
                           yFract="0.7580545"
                           z3="8.54228"
                           zFract="0.38444104"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00359"
                           xFract="0.00042536"
                           y3="0.03976"
                           yFract="0.0047109"
                           z3="6.3996"
                           zFract="0.2880108"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03541"
                           xFract="-0.0041955"
                           y3="6.34428"
                           yFract="0.75169194"
                           z3="4.23965"
                           zFract="0.19080333"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22231"
                           xFract="0.5002737"
                           y3="4.22927"
                           yFract="0.50109834"
                           z3="6.27461"
                           zFract="0.28238569"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22332"
                           xFract="0.50039336"
                           y3="2.12504"
                           yFract="0.25178199"
                           z3="4.20975"
                           zFract="0.1894577"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29315"
                           xFract="0.74563389"
                           y3="-0.01838"
                           yFract="-0.00217773"
                           z3="8.52674"
                           zFract="0.38374167"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.0013"
                           xFract="-0.00015403"
                           y3="4.19846"
                           yFract="0.49744787"
                           z3="6.38306"
                           zFract="0.28726643"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02124"
                           xFract="-0.00251659"
                           y3="2.10599"
                           yFract="0.24952488"
                           z3="4.22757"
                           zFract="0.19025968"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.29338"
                           xFract="0.74566114"
                           y3="2.11234"
                           yFract="0.25027725"
                           z3="6.41049"
                           zFract="0.2885009"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10026"
                           xFract="0.24884597"
                           y3="-0.00602"
                           yFract="-0.00071327"
                           z3="4.21531"
                           zFract="0.18970792"/>
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                           id="a22"
                           x3="4.2256"
                           xFract="0.50066351"
                           y3="6.36502"
                           yFract="0.75414929"
                           z3="4.24801"
                           zFract="0.19117957"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.07795"
                           xFract="0.24620261"
                           y3="0.01775"
                           yFract="0.00210308"
                           z3="8.67413"
                           zFract="0.39037489"/>
                     <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="4.17433"
                           xFract="0.49458886"
                           y3="0.06034"
                           yFract="0.00714929"
                           z3="6.39334"
                           zFract="0.28772907"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.17197"
                           xFract="0.49430924"
                           y3="1.99573"
                           yFract="0.2364609"
                           z3="8.61652"
                           zFract="0.38778218"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30282"
                           xFract="0.74677962"
                           y3="6.33333"
                           yFract="0.75039455"
                           z3="6.39991"
                           zFract="0.28802475"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00936"
                           xFract="-0.001109"
                           y3="2.08967"
                           yFract="0.24759123"
                           z3="8.65446"
                           zFract="0.38948965"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
                           x3="2.1361"
                           xFract="0.25309242"
                           y3="6.39169"
                           yFract="0.75730924"
                           z3="6.42195"
                           zFract="0.28901665"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03999"
                           xFract="-0.00473815"
                           y3="6.35546"
                           yFract="0.75301659"
                           z3="8.53427"
                           zFract="0.38408056"/>
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                           id="a39"
                           x3="6.42114"
                           xFract="0.76079858"
                           y3="4.21858"
                           yFract="0.49983175"
                           z3="8.54679"
                           zFract="0.38464401"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12264"
                           xFract="0.25149763"
                           y3="2.08529"
                           yFract="0.24707227"
                           z3="6.45625"
                           zFract="0.29056031"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09678"
                           xFract="0.24843365"
                           y3="4.23553"
                           yFract="0.50184005"
                           z3="4.22535"
                           zFract="0.19015977"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="-0.05624"
                           xFract="-0.00666351"
                           y3="2.11536"
                           yFract="0.25063507"
                           z3="6.26706"
                           zFract="0.2820459"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.10297"
                           xFract="0.24916706"
                           y3="0.00435"
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                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a31 a59" order="S"/>
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                     <bond atomRefs2="a32 a69" order="S"/>
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                     <bond atomRefs2="a34 a59" order="S"/>
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                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.14343"
                           xFract="0.49092773"
                           y3="4.23414"
                           yFract="0.50167536"
                           z3="9.84424"
                           zFract="0.4430351"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.02815"
                           xFract="0.24030213"
                           y3="4.22769"
                           yFract="0.50091114"
                           z3="8.51333"
                           zFract="0.38313816"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31995"
                           xFract="0.74880924"
                           y3="-0.01377"
                           yFract="-0.00163152"
                           z3="4.25006"
                           zFract="0.19127183"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32835"
                           xFract="0.7498045"
                           y3="4.24671"
                           yFract="0.50316469"
                           z3="4.25504"
                           zFract="0.19149595"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21032"
                           xFract="0.49885308"
                           y3="6.4000"
                           yFract="0.75829384"
                           z3="8.54301"
                           zFract="0.3844739"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00378"
                           xFract="0.00044787"
                           y3="0.03986"
                           yFract="0.00472275"
                           z3="6.39986"
                           zFract="0.2880225"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03524"
                           xFract="-0.00417536"
                           y3="6.34436"
                           yFract="0.75170142"
                           z3="4.23957"
                           zFract="0.19079973"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22191"
                           xFract="0.5002263"
                           y3="4.22915"
                           yFract="0.50108412"
                           z3="6.27445"
                           zFract="0.28237849"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22326"
                           xFract="0.50038626"
                           y3="2.12493"
                           yFract="0.25176896"
                           z3="4.21009"
                           zFract="0.189473"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29336"
                           xFract="0.74565877"
                           y3="-0.01758"
                           yFract="-0.00208294"
                           z3="8.52729"
                           zFract="0.38376643"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00207"
                           xFract="-0.00024526"
                           y3="4.19875"
                           yFract="0.49748223"
                           z3="6.38304"
                           zFract="0.28726553"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02119"
                           xFract="-0.00251066"
                           y3="2.10632"
                           yFract="0.24956398"
                           z3="4.22805"
                           zFract="0.19028128"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.29312"
                           xFract="0.74563033"
                           y3="2.11255"
                           yFract="0.25030213"
                           z3="6.41066"
                           zFract="0.28850855"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10054"
                           xFract="0.24887915"
                           y3="-0.00638"
                           yFract="-0.00075592"
                           z3="4.21718"
                           zFract="0.18979208"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22532"
                           xFract="0.50063033"
                           y3="6.36451"
                           yFract="0.75408886"
                           z3="4.24763"
                           zFract="0.19116247"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.0777"
                           xFract="0.24617299"
                           y3="0.01821"
                           yFract="0.00215758"
                           z3="8.67574"
                           zFract="0.39044734"/>
                     <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="4.17449"
                           xFract="0.49460782"
                           y3="0.0607"
                           yFract="0.00719194"
                           z3="6.39447"
                           zFract="0.28777993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.17199"
                           xFract="0.49431161"
                           y3="1.99558"
                           yFract="0.23644313"
                           z3="8.61715"
                           zFract="0.38781053"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3024"
                           xFract="0.74672986"
                           y3="6.3329"
                           yFract="0.7503436"
                           z3="6.40018"
                           zFract="0.2880369"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00994"
                           xFract="-0.00117773"
                           y3="2.08982"
                           yFract="0.247609"
                           z3="8.65501"
                           zFract="0.3895144"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13578"
                           xFract="0.2530545"
                           y3="6.39196"
                           yFract="0.75734123"
                           z3="6.42246"
                           zFract="0.2890396"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0400"
                           xFract="-0.00473934"
                           y3="6.35583"
                           yFract="0.75306043"
                           z3="8.53433"
                           zFract="0.38408326"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.42068"
                           xFract="0.76074408"
                           y3="4.21868"
                           yFract="0.4998436"
                           z3="8.54588"
                           zFract="0.38460306"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12263"
                           xFract="0.25149645"
                           y3="2.08435"
                           yFract="0.2469609"
                           z3="6.45751"
                           zFract="0.29061701"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09643"
                           xFract="0.24839218"
                           y3="4.23491"
                           yFract="0.50176659"
                           z3="4.2251"
                           zFract="0.19014851"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.05606"
                           xFract="-0.00664218"
                           y3="2.11489"
                           yFract="0.25057938"
                           z3="6.26633"
                           zFract="0.28201305"/>
                     <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="2.10402"
                           xFract="0.24929147"
                           y3="0.00345"
                           yFract="0.00040877"
                           z3="6.25232"
                           zFract="0.28138254"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00154265"
                           y3="0.00714"
                           yFract="0.00084597"
                           z3="4.24257"
                           zFract="0.19093474"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00012915"
                           y3="0.00763"
                           yFract="0.00090403"
                           z3="8.53977"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25014455"
                           y3="2.11712"
                           yFract="0.2508436"
                           z3="4.19927"
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                           xFract="0.25429976"
                           y3="2.1620"
                           yFract="0.25616114"
                           z3="8.57868"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="4.24481"
                           xFract="0.50293957"
                           y3="2.25259"
                           yFract="0.26689455"
                           z3="6.2398"
                           zFract="0.28081908"/>
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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="0.74604147"
                           y3="-0.00082"
                           yFract="-0.00009716"
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                           zFract="0.28972952"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49927607"
                           y3="-0.01474"
                           yFract="-0.00174645"
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                           xFract="0.49145498"
                           y3="-0.07258"
                           yFract="-0.00859953"
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                           zFract="0.38362061"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <atom elementType="O"
                           id="a60"
                           x3="6.31411"
                           xFract="0.7481173"
                           y3="2.12077"
                           yFract="0.25127607"
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                     <atom elementType="O"
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                           x3="6.22461"
                           xFract="0.73751303"
                           y3="2.1286"
                           yFract="0.25220379"
                           z3="8.55858"
                           zFract="0.38517462"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a63"
                           x3="-0.10733"
                           xFract="-0.01271682"
                           y3="6.34351"
                           yFract="0.75160071"
                           z3="6.36445"
                           zFract="0.28642889"/>
                     <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="2.12734"
                           xFract="0.2520545"
                           y3="4.25842"
                           yFract="0.50455213"
                           z3="6.46071"
                           zFract="0.29076103"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.03065"
                           xFract="-0.00363152"
                           y3="4.22082"
                           yFract="0.50009716"
                           z3="4.26853"
                           zFract="0.19210306"/>
                     <atom elementType="O"
                           id="a68"
                           x3="0.05771"
                           xFract="0.00683768"
                           y3="4.20766"
                           yFract="0.49853791"
                           z3="8.52057"
                           zFract="0.383464"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.01552"
                           xFract="0.23880569"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.28635"
                           zFract="0.19290504"/>
                     <atom elementType="O"
                           id="a71"
                           x3="2.09218"
                           xFract="0.24788863"
                           y3="6.29637"
                           yFract="0.7460154"
                           z3="8.55014"
                           zFract="0.38479478"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a73"
                           x3="4.31046"
                           xFract="0.51071801"
                           y3="6.20765"
                           yFract="0.73550355"
                           z3="6.52335"
                           zFract="0.29358011"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a75"
                           x3="6.31803"
                           xFract="0.74858175"
                           y3="4.23134"
                           yFract="0.5013436"
                           z3="6.40028"
                           zFract="0.2880414"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.24559"
                           xFract="0.50303199"
                           y3="4.29268"
                           yFract="0.50861137"
                           z3="4.21523"
                           zFract="0.18970432"/>
                     <atom elementType="O"
                           id="a78"
                           x3="4.09504"
                           xFract="0.48519431"
                           y3="4.31046"
                           yFract="0.51071801"
                           z3="8.8701"
                           zFract="0.39919442"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.38546"
                           xFract="0.75657109"
                           y3="6.33109"
                           yFract="0.75012915"
                           z3="4.09051"
                           zFract="0.18409136"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.28306"
                           xFract="0.74443839"
                           y3="6.28462"
                           yFract="0.74462322"
                           z3="8.84283"
                           zFract="0.39796715"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a78" order="S"/>
                     <bond atomRefs2="a2 a71" order="S"/>
                     <bond atomRefs2="a2 a65" order="S"/>
                     <bond atomRefs2="a2 a68" order="S"/>
                     <bond atomRefs2="a2 a51" order="S"/>
                     <bond atomRefs2="a3 a42" order="S"/>
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                     <bond atomRefs2="a8 a49" order="S"/>
                     <bond atomRefs2="a8 a66" order="S"/>
                     <bond atomRefs2="a9 a78" order="S"/>
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                     <bond atomRefs2="a11 a40" order="S"/>
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                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a61" order="S"/>
                     <bond atomRefs2="a16 a55" order="S"/>
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                     <bond atomRefs2="a16 a58" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
                     <bond atomRefs2="a17 a68" order="S"/>
                     <bond atomRefs2="a17 a67" order="S"/>
                     <bond atomRefs2="a17 a65" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a43" order="S"/>
                     <bond atomRefs2="a18 a43" order="S"/>
                     <bond atomRefs2="a18 a47" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a50" order="S"/>
                     <bond atomRefs2="a18 a67" order="S"/>
                     <bond atomRefs2="a19 a74" order="S"/>
                     <bond atomRefs2="a19 a79" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a19 a59" order="S"/>
                     <bond atomRefs2="a20 a61" order="S"/>
                     <bond atomRefs2="a20 a55" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a21 a44" order="S"/>
                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a21 a45" order="S"/>
                     <bond atomRefs2="a21 a47" order="S"/>
                     <bond atomRefs2="a21 a57" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a58" 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 a58" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</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 0.006 -0.000 0.005 0.005 0.001 -0.001 0.007 0.005 -0.000 -0.000 -0.000 0.003 0.000 -0.001 0.001 -0.001 0.001 0.002 0.001 0.002 0.002 0.009 0.003 0.001 0.003 -0.004 -0.002 0.002 0.002 -0.003 0.003 0.004 0.003 -0.000 0.009 0.003 0.006 0.007 -0.000 0.007 0.012 0.000 0.003 -0.003 0.010 0.008 -0.004 0.002 -0.001 0.000 0.006 -0.000 0.009 0.004 0.001 -0.000 -0.003 0.010 0.013 -0.000 0.003 0.003 0.004 0.006 0.004 0.005 0.003 -0.001 0.001 0.005 0.002 0.007 0.011 0.008 0.003 0.007 0.004 -0.002 0.008 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.001 0.011 -0.001 0.006 0.006 0.000 -0.006 0.007 0.011 0.001 -0.001 -0.001 0.005 0.001 -0.002 0.000 -0.000 0.001 0.004 0.003 0.003 0.002 0.006 0.004 0.001 0.004 0.001 -0.005 0.001 -0.002 0.002 -0.004 0.001 0.001 0.003 0.012 0.005 0.003 0.007 -0.000 0.009 0.155 0.004 0.009 -0.047 0.151 0.108 -0.065 -0.015 -0.041 -0.067 0.040 -0.014 0.129 0.049 0.012 -0.041 -0.105 0.125 0.134 -0.033 0.002 0.066 0.009 0.108 0.040 0.066 0.022 -0.033 0.007 0.024 -0.085 0.150 0.105 0.118 0.029 0.049 0.020 -0.062 -0.001 0.035</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.243 1.522 1.499 1.518 1.517 1.014 1.371 1.227 0.000 -0.001 -0.001 0.002 0.000 -0.001 0.000 -0.000 0.000 0.001 0.001 0.001 -0.437 -0.387 -0.452 -0.496 -0.516 -0.231 0.463 -0.300 -0.454 0.490 -0.021 -0.006 -0.006 0.011 0.015 0.009 -0.002 0.005 -0.002 0.014 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.001 1.260 1.520 1.510 1.529 1.519 1.007 1.385 1.242 0.001 -0.002 -0.002 0.010 0.002 -0.005 0.001 -0.001 0.002 0.007 0.005 0.007 -0.434 -0.372 -0.445 -0.493 -0.509 -0.235 0.456 -0.297 -0.454 0.490 -0.022 -0.001 -0.001 0.014 0.035 0.017 0.006 0.020 -0.003 0.031 0.167 0.004 0.012 -0.049 0.162 0.116 -0.069 -0.013 -0.043 -0.067 0.046 -0.014 0.138 0.053 0.013 -0.041 -0.109 0.135 0.146 -0.033 0.005 0.068 0.013 0.114 0.044 0.072 0.024 -0.035 0.008 0.029 -0.084 0.157 0.116 0.126 0.032 0.056 0.025 -0.064 0.006 0.039</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.239</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.258</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">8.611</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">10.108</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.30858511</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.29487339</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-427.30172925</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5531</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9158930E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="4.14343"
                        xFract="0.49092773"
                        y3="4.23414"
                        yFract="0.50167536"
                        z3="9.84424"
                        zFract="0.4430351"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.02815"
                        xFract="0.24030213"
                        y3="4.22769"
                        yFract="0.50091114"
                        z3="8.51333"
                        zFract="0.38313816"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.31995"
                        xFract="0.74880924"
                        y3="-0.01377"
                        yFract="-0.00163152"
                        z3="4.25006"
                        zFract="0.19127183"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.32835"
                        xFract="0.7498045"
                        y3="4.24671"
                        yFract="0.50316469"
                        z3="4.25504"
                        zFract="0.19149595"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
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                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
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                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a18 a67" order="S"/>
                  <bond atomRefs2="a19 a74" order="S"/>
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                  <bond atomRefs2="a20 a61" order="S"/>
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                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a20 a60" order="S"/>
                  <bond atomRefs2="a20 a75" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
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                  <bond atomRefs2="a21 a57" order="S"/>
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                  <bond atomRefs2="a22 a72" order="S"/>
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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 a58" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a80" order="S"/>
                  <bond atomRefs2="a26 a74" order="S"/>
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                  <bond atomRefs2="a28 a73" order="S"/>
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                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a30 a72" order="S"/>
                  <bond atomRefs2="a30 a76" order="S"/>
                  <bond atomRefs2="a30 a79" order="S"/>
                  <bond atomRefs2="a30 a69" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a69" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a70" order="S"/>
                  <bond atomRefs2="a32 a72" order="S"/>
                  <bond atomRefs2="a33 a62" order="S"/>
                  <bond atomRefs2="a33 a66" order="S"/>
                  <bond atomRefs2="a33 a69" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a76" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a70" order="S"/>
                  <bond atomRefs2="a35 a71" order="S"/>
                  <bond atomRefs2="a35 a65" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a73" order="S"/>
                  <bond atomRefs2="a36 a66" order="S"/>
                  <bond atomRefs2="a36 a62" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a67" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a38 a63" order="S"/>
                  <bond atomRefs2="a38 a68" order="S"/>
                  <bond atomRefs2="a38 a71" order="S"/>
                  <bond atomRefs2="a39 a81" order="S"/>
                  <bond atomRefs2="a39 a75" order="S"/>
                  <bond atomRefs2="a39 a61" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a41 a64" order="S"/>
                  <bond atomRefs2="a41 a70" order="S"/>
                  <bond atomRefs2="a41 a65" order="S"/>
                  <bond atomRefs2="a41 a67" order="S"/>
                  <bond atomRefs2="a41 a50" order="S"/>
                  <bond atomRefs2="a41 a77" order="S"/>
               </bondArray>
               <formula concise="HCu10Mg12Ni8O40Zn10">
                  <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2690.733200000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
