<?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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                        id="a1"
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a5"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a6"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a14"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.37981999"/>
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                        id="a15"
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                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a16"
                        x3="0.0000"
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a17"
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                        y3="0.0000"
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                        z3="2.109789"
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                        id="a19"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
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                        id="a24"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a25"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a27"
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                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
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                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a30"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a31"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.37981999"/>
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               </bondArray>
               <formula concise="HCu8Mg12Ni8O40Zn12">
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                  <scalar units="unit:dalton">2694.459200000007</scalar>
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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>
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                           yFract="0.7500"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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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="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
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                           x3="2.1100"
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                           yFract="0.2500"
                           z3="2.10979"
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                           yFract="0.2500"
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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 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</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="6.34866"
                           xFract="0.7522109"
                           y3="6.32473"
                           yFract="0.74937559"
                           z3="9.44353"
                           zFract="0.42500135"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33802"
                           xFract="0.75095024"
                           y3="6.33399"
                           yFract="0.75047275"
                           z3="6.24653"
                           zFract="0.28112196"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00062"
                           xFract="-0.00007346"
                           y3="6.33446"
                           yFract="0.75052844"
                           z3="4.2139"
                           zFract="0.18964446"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.07478"
                           xFract="0.00886019"
                           y3="6.33458"
                           yFract="0.75054265"
                           z3="8.43991"
                           zFract="0.37983393"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32709"
                           xFract="0.74965521"
                           y3="-0.00784"
                           yFract="-0.00092891"
                           z3="4.21799"
                           zFract="0.18982853"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11017"
                           xFract="0.25002014"
                           y3="-0.00578"
                           yFract="-0.00068483"
                           z3="4.22039"
                           zFract="0.18993654"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00127"
                           xFract="0.00015047"
                           y3="-0.00971"
                           yFract="-0.00115047"
                           z3="6.32659"
                           zFract="0.28472502"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10676"
                           xFract="0.24961611"
                           y3="6.32804"
                           yFract="0.74976777"
                           z3="6.3281"
                           zFract="0.28479298"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00105"
                           xFract="0.00012441"
                           y3="2.10619"
                           yFract="0.24954858"
                           z3="8.41044"
                           zFract="0.37850765"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.1343"
                           xFract="0.48984597"
                           y3="6.32848"
                           yFract="0.74981991"
                           z3="8.37268"
                           zFract="0.37680828"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11718"
                           xFract="0.25085071"
                           y3="4.22083"
                           yFract="0.50009834"
                           z3="8.41326"
                           zFract="0.37863456"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00607"
                           xFract="0.00071919"
                           y3="2.10233"
                           yFract="0.24909123"
                           z3="4.22829"
                           zFract="0.19029208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32864"
                           xFract="0.74983886"
                           y3="0.08336"
                           yFract="0.00987678"
                           z3="8.38491"
                           zFract="0.37735869"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21753"
                           xFract="0.49970735"
                           y3="6.32589"
                           yFract="0.74951303"
                           z3="4.21704"
                           zFract="0.18978578"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11323"
                           xFract="0.2503827"
                           y3="4.22472"
                           yFract="0.50055924"
                           z3="4.22008"
                           zFract="0.18992259"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21166"
                           xFract="0.49901185"
                           y3="4.21372"
                           yFract="0.49925592"
                           z3="6.32189"
                           zFract="0.2845135"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21897"
                           xFract="0.49987796"
                           y3="0.00348"
                           yFract="0.00041232"
                           z3="6.32664"
                           zFract="0.28472727"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21986"
                           xFract="0.49998341"
                           y3="2.11082"
                           yFract="0.25009716"
                           z3="8.48495"
                           zFract="0.38186094"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.32568"
                           xFract="0.74948815"
                           y3="4.22805"
                           yFract="0.50095379"
                           z3="4.2116"
                           zFract="0.18954095"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1130"
                           xFract="0.25035545"
                           y3="-0.0003"
                           yFract="-0.00003555"
                           z3="8.4433"
                           zFract="0.3799865"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0076"
                           xFract="0.00090047"
                           y3="4.22959"
                           yFract="0.50113626"
                           z3="6.31878"
                           zFract="0.28437354"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32319"
                           xFract="0.74919313"
                           y3="4.12451"
                           yFract="0.48868602"
                           z3="8.41442"
                           zFract="0.37868677"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31278"
                           xFract="0.74795972"
                           y3="2.10615"
                           yFract="0.24954384"
                           z3="6.32989"
                           zFract="0.28487354"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12725"
                           xFract="0.25204384"
                           y3="2.11133"
                           yFract="0.25015758"
                           z3="6.33158"
                           zFract="0.28494959"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21715"
                           xFract="0.49966232"
                           y3="2.11281"
                           yFract="0.25033294"
                           z3="4.2360"
                           zFract="0.19063906"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.00179"
                           xFract="-0.00021209"
                           y3="2.09108"
                           yFract="0.24775829"
                           z3="6.32925"
                           zFract="0.28484473"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.08437"
                           xFract="0.24696327"
                           y3="-0.02292"
                           yFract="-0.00271564"
                           z3="6.29052"
                           zFract="0.28310171"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.00278"
                           xFract="0.00032938"
                           y3="0.00153"
                           yFract="0.00018128"
                           z3="4.24569"
                           zFract="0.19107516"/>
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                           id="a48"
                           x3="-0.02989"
                           xFract="-0.00354147"
                           y3="-0.00727"
                           yFract="-0.00086137"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.2500"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.5">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75346682"
                           y3="6.31975"
                           yFract="0.74878555"
                           z3="9.50284"
                           zFract="0.42767057"/>
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                           y3="6.33517"
                           yFract="0.75061256"
                           z3="6.21754"
                           zFract="0.27981728"/>
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                           xFract="-0.00001185"
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                           yFract="0.75077488"
                           z3="4.20943"
                           zFract="0.18944329"/>
                     <atom elementType="Ni"
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                           x3="0.10229"
                           xFract="0.01211967"
                           y3="6.33597"
                           yFract="0.75070735"
                           z3="8.43786"
                           zFract="0.37974167"/>
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                           xFract="0.74950592"
                           y3="-0.01016"
                           yFract="-0.00120379"
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                           zFract="0.18976328"/>
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                           xFract="0.25001066"
                           y3="-0.00838"
                           yFract="-0.00099289"
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                           zFract="0.18991719"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00183"
                           xFract="0.00021682"
                           y3="-0.01401"
                           yFract="-0.00165995"
                           z3="6.32615"
                           zFract="0.28470522"/>
                     <atom elementType="Ni"
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                           x3="2.10541"
                           xFract="0.24945616"
                           y3="6.32794"
                           yFract="0.74975592"
                           z3="6.32558"
                           zFract="0.28467957"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00343"
                           xFract="0.0004064"
                           y3="2.10458"
                           yFract="0.24935782"
                           z3="8.39885"
                           zFract="0.37798605"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.10528"
                           xFract="0.48640758"
                           y3="6.32871"
                           yFract="0.74984716"
                           z3="8.34609"
                           zFract="0.37561161"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12055"
                           xFract="0.25125"
                           y3="4.21942"
                           yFract="0.49993128"
                           z3="8.40392"
                           zFract="0.37821422"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00832"
                           xFract="0.00098578"
                           y3="2.09867"
                           yFract="0.24865758"
                           z3="4.23162"
                           zFract="0.19044194"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32628"
                           xFract="0.74955924"
                           y3="0.11185"
                           yFract="0.01325237"
                           z3="8.36326"
                           zFract="0.37638434"/>
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                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.21551"
                           xFract="0.49946801"
                           y3="6.32472"
                           yFract="0.74937441"
                           z3="4.21563"
                           zFract="0.18972232"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11432"
                           xFract="0.25051185"
                           y3="4.22684"
                           yFract="0.50081043"
                           z3="4.21991"
                           zFract="0.18991494"/>
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                           id="a23"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49868128"
                           y3="4.21189"
                           yFract="0.4990391"
                           z3="6.32018"
                           zFract="0.28443654"/>
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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="4.21873"
                           xFract="0.49984953"
                           y3="0.0042"
                           yFract="0.00049763"
                           z3="6.32601"
                           zFract="0.28469892"/>
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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="a29"
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                           xFract="0.49978555"
                           y3="2.11096"
                           yFract="0.25011374"
                           z3="8.50556"
                           zFract="0.38278848"/>
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                           x3="6.32411"
                           xFract="0.74930213"
                           y3="4.23028"
                           yFract="0.50121801"
                           z3="4.2076"
                           zFract="0.18936094"/>
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                           xFract="0.25061374"
                           y3="0.00167"
                           yFract="0.00019787"
                           z3="8.44465"
                           zFract="0.38004725"/>
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                           xFract="0.00122867"
                           y3="4.23393"
                           yFract="0.50165047"
                           z3="6.31475"
                           zFract="0.28419217"/>
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                           xFract="0.7486955"
                           y3="4.0901"
                           yFract="0.484609"
                           z3="8.40501"
                           zFract="0.37826328"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1045"
                           yFract="0.24934834"
                           z3="6.32778"
                           zFract="0.28477858"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1114"
                           yFract="0.25016588"
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                           zFract="0.285036"/>
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                           xFract="0.49953673"
                           y3="2.11361"
                           yFract="0.25042773"
                           z3="4.24026"
                           zFract="0.19083078"/>
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                           xFract="0.0000"
                           y3="0.0000"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.36402"
                           xFract="0.75403081"
                           y3="6.31733"
                           yFract="0.74849882"
                           z3="9.52654"
                           zFract="0.42873717"/>
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                           x3="6.34328"
                           xFract="0.75157346"
                           y3="6.33504"
                           yFract="0.75059716"
                           z3="6.21067"
                           zFract="0.2795081"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00107"
                           xFract="0.00012678"
                           y3="6.33786"
                           yFract="0.75093128"
                           z3="4.20494"
                           zFract="0.18924122"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.11052"
                           xFract="0.01309479"
                           y3="6.33606"
                           yFract="0.75071801"
                           z3="8.43477"
                           zFract="0.37960261"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32517"
                           xFract="0.74942773"
                           y3="-0.01014"
                           yFract="-0.00120142"
                           z3="4.2150"
                           zFract="0.18969397"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10978"
                           xFract="0.24997393"
                           y3="-0.00983"
                           yFract="-0.00116469"
                           z3="4.21884"
                           zFract="0.18986679"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0021"
                           xFract="0.00024882"
                           y3="-0.01638"
                           yFract="-0.00194076"
                           z3="6.32727"
                           zFract="0.28475563"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10466"
                           xFract="0.2493673"
                           y3="6.32881"
                           yFract="0.749859"
                           z3="6.32227"
                           zFract="0.2845306"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00692"
                           xFract="0.00081991"
                           y3="2.10373"
                           yFract="0.24925711"
                           z3="8.39402"
                           zFract="0.37776868"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.09971"
                           xFract="0.48574763"
                           y3="6.32989"
                           yFract="0.74998697"
                           z3="8.33537"
                           zFract="0.37512916"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12267"
                           xFract="0.25150118"
                           y3="4.21662"
                           yFract="0.49959953"
                           z3="8.40187"
                           zFract="0.37812196"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00902"
                           xFract="0.00106872"
                           y3="2.0962"
                           yFract="0.24836493"
                           z3="4.23308"
                           zFract="0.19050765"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32295"
                           xFract="0.74916469"
                           y3="0.11711"
                           yFract="0.01387559"
                           z3="8.3546"
                           zFract="0.3759946"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21333"
                           xFract="0.49920972"
                           y3="6.32488"
                           yFract="0.74939336"
                           z3="4.21458"
                           zFract="0.18967507"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="2.11452"
                           xFract="0.25053555"
                           y3="4.22809"
                           yFract="0.50095853"
                           z3="4.21948"
                           zFract="0.18989559"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20849"
                           xFract="0.49863626"
                           y3="4.21201"
                           yFract="0.49905332"
                           z3="6.32128"
                           zFract="0.28448605"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21887"
                           xFract="0.49986611"
                           y3="0.00361"
                           yFract="0.00042773"
                           z3="6.32652"
                           zFract="0.28472187"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21531"
                           xFract="0.49944431"
                           y3="2.11076"
                           yFract="0.25009005"
                           z3="8.51874"
                           zFract="0.38338164"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.32363"
                           xFract="0.74924526"
                           y3="4.23005"
                           yFract="0.50119076"
                           z3="4.20498"
                           zFract="0.18924302"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11746"
                           xFract="0.25088389"
                           y3="0.00521"
                           yFract="0.0006173"
                           z3="8.44551"
                           zFract="0.38008596"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0111"
                           xFract="0.00131517"
                           y3="4.23667"
                           yFract="0.50197512"
                           z3="6.31347"
                           zFract="0.28413456"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.31513"
                           xFract="0.74823815"
                           y3="4.07958"
                           yFract="0.48336256"
                           z3="8.40209"
                           zFract="0.37813186"/>
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                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.30227"
                           xFract="0.74671445"
                           y3="2.10368"
                           yFract="0.24925118"
                           z3="6.32379"
                           zFract="0.28459901"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13802"
                           xFract="0.25331991"
                           y3="2.11078"
                           yFract="0.25009242"
                           z3="6.33587"
                           zFract="0.28514266"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21568"
                           xFract="0.49948815"
                           y3="2.11353"
                           yFract="0.25041825"
                           z3="4.23869"
                           zFract="0.19076013"/>
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                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00427"
                           xFract="-0.00050592"
                           y3="2.08148"
                           yFract="0.24662085"
                           z3="6.3299"
                           zFract="0.28487399"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24479028"
                           y3="-0.03709"
                           yFract="-0.00439455"
                           z3="6.26706"
                           zFract="0.2820459"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00039455"
                           y3="-0.00001"
                           yFract="-0.00000118"
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                           zFract="0.19173807"/>
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                           xFract="-0.00486493"
                           y3="-0.01163"
                           yFract="-0.00137796"
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                           zFract="0.38131278"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.06131"
                           yFract="0.24423104"
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                           xFract="0.24645853"
                           y3="2.12549"
                           yFract="0.25183531"
                           z3="8.4928"
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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="0.50045972"
                           y3="2.10167"
                           yFract="0.24901303"
                           z3="6.26272"
                           zFract="0.28185059"/>
                     <atom elementType="O"
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                           x3="6.3300"
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                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</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="6.38071"
                           xFract="0.75600829"
                           y3="6.3078"
                           yFract="0.74736967"
                           z3="9.59332"
                           zFract="0.43174257"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.35114"
                           xFract="0.75250474"
                           y3="6.33096"
                           yFract="0.75011374"
                           z3="6.22045"
                           zFract="0.27994824"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01037"
                           xFract="0.00122867"
                           y3="6.34456"
                           yFract="0.75172512"
                           z3="4.17558"
                           zFract="0.18791989"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.11664"
                           xFract="0.01381991"
                           y3="6.33344"
                           yFract="0.75040758"
                           z3="8.41195"
                           zFract="0.37857561"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32232"
                           xFract="0.74909005"
                           y3="-0.00426"
                           yFract="-0.00050474"
                           z3="4.20479"
                           zFract="0.18923447"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10727"
                           xFract="0.24967654"
                           y3="-0.01647"
                           yFract="-0.00195142"
                           z3="4.20984"
                           zFract="0.18946175"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00313"
                           xFract="0.00037085"
                           y3="-0.02707"
                           yFract="-0.00320735"
                           z3="6.33844"
                           zFract="0.28525833"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10126"
                           xFract="0.24896445"
                           y3="6.33691"
                           yFract="0.75081872"
                           z3="6.29871"
                           zFract="0.2834703"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0325"
                           xFract="0.00385071"
                           y3="2.10009"
                           yFract="0.24882583"
                           z3="8.37926"
                           zFract="0.37710441"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.12127"
                           xFract="0.48830213"
                           y3="6.33997"
                           yFract="0.75118128"
                           z3="8.30467"
                           zFract="0.37374752"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13337"
                           xFract="0.25276896"
                           y3="4.19487"
                           yFract="0.49702251"
                           z3="8.40652"
                           zFract="0.37833123"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00983"
                           xFract="0.00116469"
                           y3="2.08299"
                           yFract="0.24679976"
                           z3="4.23798"
                           zFract="0.19072817"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29875"
                           xFract="0.74629739"
                           y3="0.09406"
                           yFract="0.01114455"
                           z3="8.33013"
                           zFract="0.37489334"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19869"
                           xFract="0.49747512"
                           y3="6.32926"
                           yFract="0.74991232"
                           z3="4.20867"
                           zFract="0.18940909"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11362"
                           xFract="0.25042891"
                           y3="4.23409"
                           yFract="0.50166943"
                           z3="4.21608"
                           zFract="0.18974257"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21193"
                           xFract="0.49904384"
                           y3="4.21764"
                           yFract="0.49972038"
                           z3="6.33543"
                           zFract="0.28512286"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22074"
                           xFract="0.50008768"
                           y3="-0.00347"
                           yFract="-0.00041114"
                           z3="6.33274"
                           zFract="0.2850018"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.19353"
                           xFract="0.49686374"
                           y3="2.10865"
                           yFract="0.24984005"
                           z3="8.58642"
                           zFract="0.38642754"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.32323"
                           xFract="0.74919787"
                           y3="4.22244"
                           yFract="0.5002891"
                           z3="4.19129"
                           zFract="0.18862691"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1326"
                           xFract="0.25267773"
                           y3="0.03219"
                           yFract="0.00381398"
                           z3="8.44988"
                           zFract="0.38028263"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01078"
                           xFract="0.00127725"
                           y3="4.25064"
                           yFract="0.50363033"
                           z3="6.31193"
                           zFract="0.28406526"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.29077"
                           xFract="0.7453519"
                           y3="4.06994"
                           yFract="0.48222038"
                           z3="8.39906"
                           zFract="0.3779955"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28935"
                           xFract="0.74518365"
                           y3="2.10039"
                           yFract="0.24886137"
                           z3="6.29314"
                           zFract="0.28321962"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.15256"
                           xFract="0.25504265"
                           y3="2.10505"
                           yFract="0.24941351"
                           z3="6.35243"
                           zFract="0.28588794"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21464"
                           xFract="0.49936493"
                           y3="2.11084"
                           yFract="0.25009953"
                           z3="4.21401"
                           zFract="0.18964941"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.01237"
                           xFract="-0.00146564"
                           y3="2.07593"
                           yFract="0.24596327"
                           z3="6.3332"
                           zFract="0.2850225"/>
                     <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="2.03236"
                           xFract="0.24080095"
                           y3="-0.05548"
                           yFract="-0.00657346"
                           z3="6.23709"
                           zFract="0.28069712"/>
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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="-0.00059"
                           xFract="-0.00006991"
                           y3="-0.01108"
                           yFract="-0.0013128"
                           z3="4.27405"
                           zFract="0.19235149"/>
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                           xFract="-0.00336137"
                           y3="-0.01672"
                           yFract="-0.00198104"
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                           zFract="0.38204455"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.23930924"
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                           y3="2.08826"
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                           y3="0.0000"
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                           xFract="0.75659242"
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                           yFract="0.7500"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.24879739"
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                           yFract="0.50556754"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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               <molecule id="calculation.position.10">
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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="8.37684"
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                           y3="6.34163"
                           yFract="0.75137796"
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                           y3="0.09028"
                           yFract="0.01069668"
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                           y3="6.3300"
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                           y3="4.2200"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="2.1083"
                           yFract="0.24979858"
                           z3="8.59752"
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                           y3="4.2212"
                           yFract="0.50014218"
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                           y3="0.03662"
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                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</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>
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                           x3="6.38772"
                           xFract="0.75683886"
                           y3="6.30271"
                           yFract="0.74676659"
                           z3="9.63265"
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                           x3="6.35607"
                           xFract="0.75308886"
                           y3="6.33025"
                           yFract="0.75002962"
                           z3="6.22122"
                           zFract="0.2799829"/>
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                           x3="0.01102"
                           xFract="0.00130569"
                           y3="6.34632"
                           yFract="0.75193365"
                           z3="4.16609"
                           zFract="0.1874928"/>
                     <atom elementType="Ni"
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                           xFract="0.01296564"
                           y3="6.3319"
                           yFract="0.75022512"
                           z3="8.40041"
                           zFract="0.37805626"/>
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                           id="a5"
                           x3="6.32191"
                           xFract="0.74904147"
                           y3="-0.00574"
                           yFract="-0.00068009"
                           z3="4.20137"
                           zFract="0.18908056"/>
                     <atom elementType="Ni"
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                           xFract="0.24950237"
                           y3="-0.01488"
                           yFract="-0.00176303"
                           z3="4.20823"
                           zFract="0.18938929"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00409"
                           xFract="0.0004846"
                           y3="-0.02534"
                           yFract="-0.00300237"
                           z3="6.34378"
                           zFract="0.28549865"/>
                     <atom elementType="Ni"
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                           x3="2.09968"
                           xFract="0.24877725"
                           y3="6.33838"
                           yFract="0.75099289"
                           z3="6.30009"
                           zFract="0.2835324"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.02927"
                           xFract="0.00346801"
                           y3="2.09761"
                           yFract="0.24853199"
                           z3="8.38083"
                           zFract="0.37717507"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.13037"
                           xFract="0.48938033"
                           y3="6.34301"
                           yFract="0.75154147"
                           z3="8.30611"
                           zFract="0.37381233"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.13715"
                           xFract="0.25321682"
                           y3="4.19451"
                           yFract="0.49697986"
                           z3="8.4170"
                           zFract="0.37880288"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01125"
                           xFract="0.00133294"
                           y3="2.07829"
                           yFract="0.24624289"
                           z3="4.24072"
                           zFract="0.19085149"/>
                     <atom elementType="Mg"
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                           xFract="0.7456327"
                           y3="0.08323"
                           yFract="0.00986137"
                           z3="8.3322"
                           zFract="0.3749865"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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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                           xFract="0.49735664"
                           y3="6.3316"
                           yFract="0.75018957"
                           z3="4.20352"
                           zFract="0.18917732"/>
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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="0.25039929"
                           y3="4.23385"
                           yFract="0.501641"
                           z3="4.21548"
                           zFract="0.18971557"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4993282"
                           y3="4.21801"
                           yFract="0.49976422"
                           z3="6.34091"
                           zFract="0.28536949"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5001019"
                           y3="-0.00385"
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                           z3="6.33226"
                           zFract="0.2849802"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49666114"
                           y3="2.10726"
                           yFract="0.24967536"
                           z3="8.61654"
                           zFract="0.38778308"/>
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                           x3="6.32289"
                           xFract="0.74915758"
                           y3="4.22232"
                           yFract="0.50027488"
                           z3="4.18697"
                           zFract="0.18843249"/>
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                           xFract="0.25340047"
                           y3="0.03491"
                           yFract="0.00413626"
                           z3="8.45545"
                           zFract="0.3805333"/>
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                           xFract="0.00109242"
                           y3="4.2530"
                           yFract="0.50390995"
                           z3="6.31407"
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                           y3="2.1100"
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                           xFract="0.0000"
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                           z3="0.0000"
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                           y3="2.09912"
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                           yFract="0.5000"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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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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                           xFract="0.75784716"
                           y3="6.29568"
                           yFract="0.74593365"
                           z3="9.68911"
                           zFract="0.43605356"/>
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                           y3="6.33018"
                           yFract="0.75002133"
                           z3="6.21957"
                           zFract="0.27990864"/>
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                           xFract="0.00110071"
                           y3="6.34763"
                           yFract="0.75208886"
                           z3="4.15678"
                           zFract="0.18707381"/>
                     <atom elementType="Ni"
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                           x3="0.09306"
                           xFract="0.01102607"
                           y3="6.3297"
                           yFract="0.74996445"
                           z3="8.38488"
                           zFract="0.37735734"/>
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                           x3="6.32204"
                           xFract="0.74905687"
                           y3="-0.01058"
                           yFract="-0.00125355"
                           z3="4.1979"
                           zFract="0.18892439"/>
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                           xFract="0.24925474"
                           y3="-0.00954"
                           yFract="-0.00113033"
                           z3="4.20797"
                           zFract="0.18937759"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00568"
                           xFract="0.00067299"
                           y3="-0.0184"
                           yFract="-0.00218009"
                           z3="6.35076"
                           zFract="0.28581278"/>
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                           x3="2.09765"
                           xFract="0.24853673"
                           y3="6.33866"
                           yFract="0.75102607"
                           z3="6.31055"
                           zFract="0.28400315"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01451"
                           xFract="0.00171919"
                           y3="2.09385"
                           yFract="0.24808649"
                           z3="8.38878"
                           zFract="0.37753285"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.14145"
                           xFract="0.49069313"
                           y3="6.34577"
                           yFract="0.75186848"
                           z3="8.3190"
                           zFract="0.37439244"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.14117"
                           xFract="0.25369313"
                           y3="4.2009"
                           yFract="0.49773697"
                           z3="8.43635"
                           zFract="0.37967372"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01382"
                           xFract="0.00163744"
                           y3="2.07324"
                           yFract="0.24564455"
                           z3="4.24457"
                           zFract="0.19102475"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.28988"
                           xFract="0.74524645"
                           y3="0.0692"
                           yFract="0.00819905"
                           z3="8.3443"
                           zFract="0.37553105"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20049"
                           xFract="0.49768839"
                           y3="6.33483"
                           yFract="0.75057227"
                           z3="4.1952"
                           zFract="0.18880288"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="2.11316"
                           xFract="0.25037441"
                           y3="4.2314"
                           yFract="0.50135071"
                           z3="4.21539"
                           zFract="0.18971152"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.21797"
                           xFract="0.49975948"
                           y3="4.21693"
                           yFract="0.49963626"
                           z3="6.34722"
                           zFract="0.28565347"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="4.22048"
                           xFract="0.50005687"
                           y3="-0.0023"
                           yFract="-0.00027251"
                           z3="6.32926"
                           zFract="0.28484518"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.19553"
                           xFract="0.49710071"
                           y3="2.1052"
                           yFract="0.24943128"
                           z3="8.6544"
                           zFract="0.38948695"/>
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                           id="a30"
                           x3="6.32234"
                           xFract="0.74909242"
                           y3="4.22455"
                           yFract="0.5005391"
                           z3="4.18284"
                           zFract="0.18824662"/>
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                           x3="2.14588"
                           xFract="0.25425118"
                           y3="0.03152"
                           yFract="0.0037346"
                           z3="8.46513"
                           zFract="0.38096895"/>
                     <atom elementType="Zn"
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                           x3="0.00621"
                           xFract="0.00073578"
                           y3="4.25312"
                           yFract="0.50392417"
                           z3="6.31882"
                           zFract="0.28437534"/>
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                           xFract="0.74348815"
                           y3="4.06555"
                           yFract="0.48170024"
                           z3="8.41034"
                           zFract="0.37850315"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.745141"
                           y3="2.09766"
                           yFract="0.24853791"
                           z3="6.2872"
                           zFract="0.2829523"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25669668"
                           y3="2.09924"
                           yFract="0.24872512"
                           z3="6.35739"
                           zFract="0.28611116"/>
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                           xFract="0.49823815"
                           y3="2.10795"
                           yFract="0.24975711"
                           z3="4.19418"
                           zFract="0.18875698"/>
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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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                           id="a41"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.0013128"
                           y3="2.0797"
                           yFract="0.24640995"
                           z3="6.3316"
                           zFract="0.2849505"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.23794668"
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                           yFract="-0.00632464"
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                           zFract="0.27948695"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="-0.00277488"
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                     <atom elementType="O"
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                     <bond atomRefs2="a22 a67" order="S"/>
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                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <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="6.3993"
                           xFract="0.7582109"
                           y3="6.29427"
                           yFract="0.74576659"
                           z3="9.70886"
                           zFract="0.43694239"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3692"
                           xFract="0.75464455"
                           y3="6.33062"
                           yFract="0.75007346"
                           z3="6.21507"
                           zFract="0.27970612"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00743"
                           xFract="0.00088033"
                           y3="6.34822"
                           yFract="0.75215877"
                           z3="4.15211"
                           zFract="0.18686364"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.08087"
                           xFract="0.00958175"
                           y3="6.3279"
                           yFract="0.74975118"
                           z3="8.37724"
                           zFract="0.3770135"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32245"
                           xFract="0.74910545"
                           y3="-0.0135"
                           yFract="-0.00159953"
                           z3="4.19532"
                           zFract="0.18880828"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10196"
                           xFract="0.24904739"
                           y3="-0.00695"
                           yFract="-0.00082346"
                           z3="4.20862"
                           zFract="0.18940684"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00728"
                           xFract="0.00086256"
                           y3="-0.01183"
                           yFract="-0.00140166"
                           z3="6.35418"
                           zFract="0.2859667"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09645"
                           xFract="0.24839455"
                           y3="6.33848"
                           yFract="0.75100474"
                           z3="6.31984"
                           zFract="0.28442124"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00228"
                           xFract="0.00027014"
                           y3="2.09098"
                           yFract="0.24774645"
                           z3="8.39634"
                           zFract="0.37787309"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.14962"
                           xFract="0.49166114"
                           y3="6.34772"
                           yFract="0.75209953"
                           z3="8.33218"
                           zFract="0.3749856"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.14296"
                           xFract="0.25390521"
                           y3="4.20828"
                           yFract="0.49861137"
                           z3="8.45164"
                           zFract="0.38036184"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01519"
                           xFract="0.00179976"
                           y3="2.06992"
                           yFract="0.24525118"
                           z3="4.24739"
                           zFract="0.19115167"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.28834"
                           xFract="0.74506398"
                           y3="0.06035"
                           yFract="0.00715047"
                           z3="8.35641"
                           zFract="0.37607606"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2035"
                           xFract="0.49804502"
                           y3="6.33768"
                           yFract="0.75090995"
                           z3="4.18869"
                           zFract="0.1885099"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11326"
                           xFract="0.25038626"
                           y3="4.22918"
                           yFract="0.50108768"
                           z3="4.21552"
                           zFract="0.18971737"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22052"
                           xFract="0.50006161"
                           y3="4.21497"
                           yFract="0.49940403"
                           z3="6.35165"
                           zFract="0.28585284"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21984"
                           xFract="0.49998104"
                           y3="-0.00007"
                           yFract="-0.00000829"
                           z3="6.32521"
                           zFract="0.28466292"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20009"
                           xFract="0.497641"
                           y3="2.10348"
                           yFract="0.24922749"
                           z3="8.68593"
                           zFract="0.39090594"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.32186"
                           xFract="0.74903555"
                           y3="4.22649"
                           yFract="0.50076896"
                           z3="4.18054"
                           zFract="0.18814311"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.14967"
                           xFract="0.25470024"
                           y3="0.02649"
                           yFract="0.00313863"
                           z3="8.47506"
                           zFract="0.38141584"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00458"
                           xFract="0.00054265"
                           y3="4.25092"
                           yFract="0.50366351"
                           z3="6.32329"
                           zFract="0.28457651"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.26935"
                           xFract="0.74281398"
                           y3="4.06416"
                           yFract="0.48153555"
                           z3="8.41732"
                           zFract="0.37881728"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28985"
                           xFract="0.74524289"
                           y3="2.09592"
                           yFract="0.24833175"
                           z3="6.28854"
                           zFract="0.2830126"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.17306"
                           xFract="0.25747156"
                           y3="2.09777"
                           yFract="0.24855095"
                           z3="6.36031"
                           zFract="0.28624257"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20047"
                           xFract="0.49768602"
                           y3="2.10726"
                           yFract="0.24967536"
                           z3="4.18905"
                           zFract="0.1885261"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.00914"
                           xFract="-0.00108294"
                           y3="2.08322"
                           yFract="0.24682701"
                           z3="6.33119"
                           zFract="0.28493204"/>
                     <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="1.99951"
                           xFract="0.23690877"
                           y3="-0.04925"
                           yFract="-0.00583531"
                           z3="6.1966"
                           zFract="0.27887489"/>
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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="-0.00375"
                           y3="-0.02863"
                           yFract="-0.00339218"
                           z3="4.25432"
                           zFract="0.19146355"/>
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                           xFract="0.00240995"
                           y3="-0.0294"
                           yFract="-0.00348341"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.2405391"
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                           xFract="0.75708294"
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                           yFract="0.24361137"
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                           yFract="0.75782346"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           x3="2.09074"
                           xFract="0.24771801"
                           y3="4.26196"
                           yFract="0.50497156"
                           z3="6.34702"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.10366"
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                           yFract="0.50074526"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</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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                           xFract="0.75809123"
                           y3="6.29473"
                           yFract="0.74582109"
                           z3="9.70236"
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                           xFract="0.75441469"
                           y3="6.33047"
                           yFract="0.75005569"
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                           xFract="0.00095261"
                           y3="6.34803"
                           yFract="0.75213626"
                           z3="4.15365"
                           zFract="0.18693294"/>
                     <atom elementType="Ni"
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                           xFract="0.01005687"
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                           yFract="0.74982109"
                           z3="8.37975"
                           zFract="0.37712646"/>
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                           xFract="0.74909005"
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                           zFract="0.18884653"/>
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                           x3="2.10254"
                           xFract="0.24911611"
                           y3="-0.0078"
                           yFract="-0.00092417"
                           z3="4.2084"
                           zFract="0.18939694"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00675"
                           xFract="0.00079976"
                           y3="-0.01399"
                           yFract="-0.00165758"
                           z3="6.35306"
                           zFract="0.28591629"/>
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                           xFract="0.24844076"
                           y3="6.33854"
                           yFract="0.75101185"
                           z3="6.31679"
                           zFract="0.28428398"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.0063"
                           xFract="0.00074645"
                           y3="2.09193"
                           yFract="0.247859"
                           z3="8.39386"
                           zFract="0.37776148"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.14693"
                           xFract="0.49134242"
                           y3="6.34708"
                           yFract="0.7520237"
                           z3="8.32785"
                           zFract="0.37479073"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.20585"
                           yFract="0.49832346"
                           z3="8.44661"
                           zFract="0.38013546"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.00174645"
                           y3="2.07101"
                           yFract="0.24538033"
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                           y3="0.06326"
                           yFract="0.00749526"
                           z3="8.35243"
                           zFract="0.37589694"/>
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                           y3="0.0000"
                           yFract="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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                           yFract="0.75079858"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.22991"
                           yFract="0.50117417"
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                           zFract="0.18971557"/>
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                           xFract="0.7500"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           zFract="0.0000"/>
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                           xFract="0.50000592"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="2.10404"
                           yFract="0.24929384"
                           z3="8.67556"
                           zFract="0.39043924"/>
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                           yFract="0.50069313"
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                           z3="0.0000"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.17">
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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="0.75813626"
                           y3="6.29456"
                           yFract="0.74580095"
                           z3="9.70482"
                           zFract="0.43676058"/>
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                           xFract="0.75450118"
                           y3="6.33053"
                           yFract="0.7500628"
                           z3="6.21599"
                           zFract="0.27974752"/>
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                           x3="0.00781"
                           xFract="0.00092536"
                           y3="6.3481"
                           yFract="0.75214455"
                           z3="4.15307"
                           zFract="0.18690684"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.08336"
                           xFract="0.00987678"
                           y3="6.32827"
                           yFract="0.74979502"
                           z3="8.3788"
                           zFract="0.37708371"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32237"
                           xFract="0.74909597"
                           y3="-0.0129"
                           yFract="-0.00152844"
                           z3="4.19585"
                           zFract="0.18883213"/>
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                           x3="2.10232"
                           xFract="0.24909005"
                           y3="-0.00748"
                           yFract="-0.00088626"
                           z3="4.20848"
                           zFract="0.18940054"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00695"
                           xFract="0.00082346"
                           y3="-0.01318"
                           yFract="-0.00156161"
                           z3="6.35348"
                           zFract="0.28593519"/>
                     <atom elementType="Ni"
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                           x3="2.09669"
                           xFract="0.24842299"
                           y3="6.33852"
                           yFract="0.75100948"
                           z3="6.31794"
                           zFract="0.28433573"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00478"
                           xFract="0.00056635"
                           y3="2.09157"
                           yFract="0.24781635"
                           z3="8.3948"
                           zFract="0.37780378"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.14795"
                           xFract="0.49146327"
                           y3="6.34732"
                           yFract="0.75205213"
                           z3="8.32949"
                           zFract="0.37486454"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1426"
                           xFract="0.25386256"
                           y3="4.20677"
                           yFract="0.49843246"
                           z3="8.44851"
                           zFract="0.38022097"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01491"
                           xFract="0.00176659"
                           y3="2.0706"
                           yFract="0.24533175"
                           z3="4.24682"
                           zFract="0.19112601"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.28865"
                           xFract="0.74510071"
                           y3="0.06216"
                           yFract="0.00736493"
                           z3="8.35393"
                           zFract="0.37596445"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20288"
                           xFract="0.49797156"
                           y3="6.33709"
                           yFract="0.75084005"
                           z3="4.19003"
                           zFract="0.18857021"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="2.11324"
                           xFract="0.25038389"
                           y3="4.22964"
                           yFract="0.50114218"
                           z3="4.21549"
                           zFract="0.18971602"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.21537"
                           yFract="0.49945142"
                           z3="6.35074"
                           zFract="0.28581188"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21997"
                           xFract="0.49999645"
                           y3="-0.00053"
                           yFract="-0.0000628"
                           z3="6.32604"
                           zFract="0.28470027"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.19915"
                           xFract="0.49752962"
                           y3="2.10383"
                           yFract="0.24926896"
                           z3="8.67948"
                           zFract="0.39061566"/>
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                           id="a30"
                           x3="6.32196"
                           xFract="0.74904739"
                           y3="4.2261"
                           yFract="0.50072275"
                           z3="4.18101"
                           zFract="0.18816427"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.14889"
                           xFract="0.25460782"
                           y3="0.02752"
                           yFract="0.00326066"
                           z3="8.47303"
                           zFract="0.38132448"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00491"
                           xFract="0.00058175"
                           y3="4.25137"
                           yFract="0.50371682"
                           z3="6.32237"
                           zFract="0.2845351"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.27052"
                           xFract="0.74295261"
                           y3="4.06444"
                           yFract="0.48156872"
                           z3="8.41589"
                           zFract="0.37875293"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28967"
                           xFract="0.74522156"
                           y3="2.09628"
                           yFract="0.24837441"
                           z3="6.28826"
                           zFract="0.2830"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.17172"
                           xFract="0.2573128"
                           y3="2.09807"
                           yFract="0.24858649"
                           z3="6.35971"
                           zFract="0.28621557"/>
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                           id="a39"
                           x3="4.20142"
                           xFract="0.49779858"
                           y3="2.1074"
                           yFract="0.24969194"
                           z3="4.1901"
                           zFract="0.18857336"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.00953"
                           xFract="-0.00112915"
                           y3="2.0825"
                           yFract="0.24674171"
                           z3="6.33127"
                           zFract="0.28493564"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.0013"
                           xFract="0.23712085"
                           y3="-0.0501"
                           yFract="-0.00593602"
                           z3="6.19938"
                           zFract="0.2790"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00343602"
                           y3="-0.02757"
                           yFract="-0.00326659"
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                           zFract="0.19154365"/>
                     <atom elementType="O"
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                           xFract="0.00201066"
                           y3="-0.02865"
                           yFract="-0.00339455"
                           z3="8.48662"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
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                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.39761"
                           xFract="0.75801066"
                           y3="6.29565"
                           yFract="0.74593009"
                           z3="9.7048"
                           zFract="0.43675968"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36723"
                           xFract="0.75441114"
                           y3="6.33051"
                           yFract="0.75006043"
                           z3="6.2110"
                           zFract="0.27952295"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00675"
                           xFract="0.00079976"
                           y3="6.34683"
                           yFract="0.75199408"
                           z3="4.15856"
                           zFract="0.18715392"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.08759"
                           xFract="0.01037796"
                           y3="6.32841"
                           yFract="0.74981161"
                           z3="8.3919"
                           zFract="0.37767327"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32392"
                           xFract="0.74927962"
                           y3="-0.00924"
                           yFract="-0.00109479"
                           z3="4.19636"
                           zFract="0.18885509"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10413"
                           xFract="0.2493045"
                           y3="-0.01187"
                           yFract="-0.0014064"
                           z3="4.20579"
                           zFract="0.18927948"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00678"
                           xFract="0.00080332"
                           y3="-0.01314"
                           yFract="-0.00155687"
                           z3="6.34727"
                           zFract="0.28565572"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09776"
                           xFract="0.24854976"
                           y3="6.33799"
                           yFract="0.75094668"
                           z3="6.31721"
                           zFract="0.28430288"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00839"
                           xFract="0.00099408"
                           y3="2.0924"
                           yFract="0.24791469"
                           z3="8.39483"
                           zFract="0.37780513"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.14686"
                           xFract="0.49133412"
                           y3="6.34694"
                           yFract="0.75200711"
                           z3="8.3320"
                           zFract="0.3749775"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13969"
                           xFract="0.25351777"
                           y3="4.20836"
                           yFract="0.49862085"
                           z3="8.44513"
                           zFract="0.38006886"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01223"
                           xFract="0.00144905"
                           y3="2.07278"
                           yFract="0.24559005"
                           z3="4.24581"
                           zFract="0.19108056"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29006"
                           xFract="0.74526777"
                           y3="0.06668"
                           yFract="0.00790047"
                           z3="8.35571"
                           zFract="0.37604455"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20384"
                           xFract="0.49808531"
                           y3="6.3368"
                           yFract="0.75080569"
                           z3="4.19199"
                           zFract="0.18865842"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11237"
                           xFract="0.25028081"
                           y3="4.23015"
                           yFract="0.50120261"
                           z3="4.21666"
                           zFract="0.18976868"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21899"
                           xFract="0.49988033"
                           y3="4.21368"
                           yFract="0.49925118"
                           z3="6.34879"
                           zFract="0.28572412"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21884"
                           xFract="0.49986256"
                           y3="0.00069"
                           yFract="0.00008175"
                           z3="6.32283"
                           zFract="0.28455581"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20005"
                           xFract="0.49763626"
                           y3="2.10411"
                           yFract="0.24930213"
                           z3="8.67965"
                           zFract="0.39062331"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.32181"
                           xFract="0.74902962"
                           y3="4.22499"
                           yFract="0.50059123"
                           z3="4.18329"
                           zFract="0.18826688"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1440"
                           xFract="0.25402844"
                           y3="0.02578"
                           yFract="0.0030545"
                           z3="8.4756"
                           zFract="0.38144014"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00663"
                           xFract="0.00078555"
                           y3="4.24758"
                           yFract="0.50326777"
                           z3="6.32218"
                           zFract="0.28452655"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.27159"
                           xFract="0.74307938"
                           y3="4.0648"
                           yFract="0.48161137"
                           z3="8.41586"
                           zFract="0.37875158"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28871"
                           xFract="0.74510782"
                           y3="2.09545"
                           yFract="0.24827607"
                           z3="6.28917"
                           zFract="0.28304095"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.17197"
                           xFract="0.25734242"
                           y3="2.10037"
                           yFract="0.248859"
                           z3="6.36399"
                           zFract="0.28640819"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20424"
                           xFract="0.4981327"
                           y3="2.10919"
                           yFract="0.24990403"
                           z3="4.19664"
                           zFract="0.18886769"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.00908"
                           xFract="-0.00107583"
                           y3="2.0832"
                           yFract="0.24682464"
                           z3="6.33351"
                           zFract="0.28503645"/>
                     <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="2.00311"
                           xFract="0.23733531"
                           y3="-0.04896"
                           yFract="-0.00580095"
                           z3="6.20321"
                           zFract="0.27917237"/>
                     <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="-0.00337915"
                           y3="-0.02606"
                           yFract="-0.00308768"
                           z3="4.25625"
                           zFract="0.19155041"/>
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                           xFract="0.00179265"
                           y3="-0.02679"
                           yFract="-0.00317417"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.23233531"
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                           xFract="0.5000"
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                           yFract="0.2441019"
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                           yFract="0.24346209"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.24812559"
                           y3="4.26268"
                           yFract="0.50505687"
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                           xFract="-0.00626777"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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               <molecule id="calculation.position.20">
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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="9.70477"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           yFract="0.7508519"
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                           yFract="0.2480628"
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                           y3="6.34636"
                           yFract="0.75193839"
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                           z3="0.0000"
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                           xFract="0.7500"
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                           y3="2.07606"
                           yFract="0.24597867"
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                           yFract="0.00870261"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
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                           y3="4.2200"
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                           y3="4.21114"
                           yFract="0.49895024"
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                           yFract="0.00029858"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.49779502"
                           y3="2.10453"
                           yFract="0.2493519"
                           z3="8.67992"
                           zFract="0.39063546"/>
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                           y3="4.22333"
                           yFract="0.50039455"
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                           y3="0.02316"
                           yFract="0.00274408"
                           z3="8.47946"
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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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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.22">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75794431"
                           y3="6.29609"
                           yFract="0.74598223"
                           z3="9.70911"
                           zFract="0.43695365"/>
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                           xFract="0.75432583"
                           y3="6.33045"
                           yFract="0.75005332"
                           z3="6.20641"
                           zFract="0.27931638"/>
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                           xFract="0.00067654"
                           y3="6.34556"
                           yFract="0.7518436"
                           z3="4.16387"
                           zFract="0.18739289"/>
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                           x3="0.09141"
                           xFract="0.01083057"
                           y3="6.32859"
                           yFract="0.74983294"
                           z3="8.40435"
                           zFract="0.37823357"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32535"
                           xFract="0.74944905"
                           y3="-0.00597"
                           yFract="-0.00070735"
                           z3="4.19694"
                           zFract="0.18888119"/>
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                           x3="2.10584"
                           xFract="0.24950711"
                           y3="-0.01579"
                           yFract="-0.00187085"
                           z3="4.20326"
                           zFract="0.18916562"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00659"
                           xFract="0.00078081"
                           y3="-0.01314"
                           yFract="-0.00155687"
                           z3="6.34144"
                           zFract="0.28539334"/>
                     <atom elementType="Ni"
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                           x3="2.09879"
                           xFract="0.2486718"
                           y3="6.33751"
                           yFract="0.75088981"
                           z3="6.31651"
                           zFract="0.28427138"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01172"
                           xFract="0.00138863"
                           y3="2.09321"
                           yFract="0.24801066"
                           z3="8.39492"
                           zFract="0.37780918"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.14598"
                           xFract="0.49122986"
                           y3="6.3466"
                           yFract="0.75196682"
                           z3="8.33471"
                           zFract="0.37509946"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.13693"
                           xFract="0.25319076"
                           y3="4.20991"
                           yFract="0.4988045"
                           z3="8.44182"
                           zFract="0.37991989"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00975"
                           xFract="0.00115521"
                           y3="2.07497"
                           yFract="0.24584953"
                           z3="4.24486"
                           zFract="0.1910378"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29148"
                           xFract="0.74543602"
                           y3="0.07077"
                           yFract="0.00838507"
                           z3="8.35777"
                           zFract="0.37613726"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20482"
                           xFract="0.49820142"
                           y3="6.33645"
                           yFract="0.75076422"
                           z3="4.19399"
                           zFract="0.18874842"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11152"
                           xFract="0.25018009"
                           y3="4.2306"
                           yFract="0.50125592"
                           z3="4.21776"
                           zFract="0.18981818"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.21806"
                           xFract="0.49977014"
                           y3="4.21207"
                           yFract="0.49906043"
                           z3="6.34697"
                           zFract="0.28564221"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21771"
                           xFract="0.49972867"
                           y3="0.00186"
                           yFract="0.00022038"
                           z3="6.31981"
                           zFract="0.28441989"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.20095"
                           xFract="0.49774289"
                           y3="2.10438"
                           yFract="0.24933412"
                           z3="8.67985"
                           zFract="0.39063231"/>
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                           id="a30"
                           x3="6.32168"
                           xFract="0.74901422"
                           y3="4.22391"
                           yFract="0.50046327"
                           z3="4.18556"
                           zFract="0.18836904"/>
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                           x3="2.13937"
                           xFract="0.25347986"
                           y3="0.0241"
                           yFract="0.00285545"
                           z3="8.47808"
                           zFract="0.38155176"/>
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                           x3="0.00821"
                           xFract="0.00097275"
                           y3="4.24393"
                           yFract="0.50283531"
                           z3="6.32204"
                           zFract="0.28452025"/>
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                           x3="6.27269"
                           xFract="0.74320972"
                           y3="4.06521"
                           yFract="0.48165995"
                           z3="8.41598"
                           zFract="0.37875698"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="6.28786"
                           xFract="0.74500711"
                           y3="2.09463"
                           yFract="0.24817891"
                           z3="6.29026"
                           zFract="0.28309001"/>
                     <atom elementType="Zn"
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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="0.25737322"
                           y3="2.10251"
                           yFract="0.24911256"
                           z3="6.36809"
                           zFract="0.28659271"/>
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                           xFract="0.49844313"
                           y3="2.11098"
                           yFract="0.25011611"
                           z3="4.20291"
                           zFract="0.18914986"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a41"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00865"
                           xFract="-0.00102488"
                           y3="2.0839"
                           yFract="0.24690758"
                           z3="6.33561"
                           zFract="0.28513096"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.23755095"
                           y3="-0.04783"
                           yFract="-0.00566706"
                           z3="6.20698"
                           zFract="0.27934203"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="-0.02456"
                           yFract="-0.00290995"
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                           xFract="0.00159597"
                           y3="-0.02499"
                           yFract="-0.0029609"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a23 a72" order="S"/>
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                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.39906"
                           xFract="0.75818246"
                           y3="6.29287"
                           yFract="0.74560071"
                           z3="9.74799"
                           zFract="0.43870342"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36504"
                           xFract="0.75415166"
                           y3="6.32997"
                           yFract="0.74999645"
                           z3="6.19812"
                           zFract="0.27894329"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00333"
                           xFract="0.00039455"
                           y3="6.34251"
                           yFract="0.75148223"
                           z3="4.1754"
                           zFract="0.18791179"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.09793"
                           xFract="0.01160308"
                           y3="6.32932"
                           yFract="0.74991943"
                           z3="8.43006"
                           zFract="0.37939064"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32809"
                           xFract="0.7497737"
                           y3="-0.00076"
                           yFract="-0.00009005"
                           z3="4.19884"
                           zFract="0.1889667"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10933"
                           xFract="0.24992062"
                           y3="-0.02207"
                           yFract="-0.00261493"
                           z3="4.1983"
                           zFract="0.18894239"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00605"
                           xFract="0.00071682"
                           y3="-0.01342"
                           yFract="-0.00159005"
                           z3="6.32999"
                           zFract="0.28487804"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10109"
                           xFract="0.24894431"
                           y3="6.33674"
                           yFract="0.75079858"
                           z3="6.31497"
                           zFract="0.28420207"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01778"
                           xFract="0.00210664"
                           y3="2.09505"
                           yFract="0.24822867"
                           z3="8.39555"
                           zFract="0.37783753"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.14527"
                           xFract="0.49114573"
                           y3="6.34615"
                           yFract="0.75191351"
                           z3="8.34257"
                           zFract="0.3754532"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13115"
                           xFract="0.25250592"
                           y3="4.2134"
                           yFract="0.49921801"
                           z3="8.43439"
                           zFract="0.37958551"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00513"
                           xFract="0.00060782"
                           y3="2.08022"
                           yFract="0.24647156"
                           z3="4.24292"
                           zFract="0.1909505"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29493"
                           xFract="0.74584479"
                           y3="0.07783"
                           yFract="0.00922156"
                           z3="8.36463"
                           zFract="0.37644599"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20729"
                           xFract="0.49849408"
                           y3="6.33522"
                           yFract="0.75061848"
                           z3="4.19911"
                           zFract="0.18897885"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10963"
                           xFract="0.24995616"
                           y3="4.23132"
                           yFract="0.50134123"
                           z3="4.21997"
                           zFract="0.18991764"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21631"
                           xFract="0.4995628"
                           y3="4.20882"
                           yFract="0.49867536"
                           z3="6.34345"
                           zFract="0.2854838"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21508"
                           xFract="0.49941706"
                           y3="0.0043"
                           yFract="0.00050948"
                           z3="6.31382"
                           zFract="0.28415032"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20319"
                           xFract="0.49800829"
                           y3="2.10497"
                           yFract="0.24940403"
                           z3="8.68046"
                           zFract="0.39065977"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.32155"
                           xFract="0.74899882"
                           y3="4.22153"
                           yFract="0.50018128"
                           z3="4.19092"
                           zFract="0.18861026"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.13007"
                           xFract="0.25237796"
                           y3="0.02052"
                           yFract="0.00243128"
                           z3="8.4834"
                           zFract="0.38179118"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01107"
                           xFract="0.00131161"
                           y3="4.2361"
                           yFract="0.50190758"
                           z3="6.32208"
                           zFract="0.28452205"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.27555"
                           xFract="0.74354858"
                           y3="4.06651"
                           yFract="0.48181398"
                           z3="8.41725"
                           zFract="0.37881413"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28653"
                           xFract="0.74484953"
                           y3="2.09269"
                           yFract="0.24794905"
                           z3="6.29411"
                           zFract="0.28326328"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1729"
                           xFract="0.25745261"
                           y3="2.10674"
                           yFract="0.24961374"
                           z3="6.37674"
                           zFract="0.286982"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21185"
                           xFract="0.49903436"
                           y3="2.11513"
                           yFract="0.25060782"
                           z3="4.21626"
                           zFract="0.18975068"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.00778"
                           xFract="-0.0009218"
                           y3="2.08555"
                           yFract="0.24710308"
                           z3="6.33976"
                           zFract="0.28531773"/>
                     <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="2.00938"
                           xFract="0.2380782"
                           y3="-0.04518"
                           yFract="-0.00535308"
                           z3="6.21565"
                           zFract="0.27973222"/>
                     <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"
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                           xFract="-0.00318483"
                           y3="-0.02097"
                           yFract="-0.0024846"
                           z3="4.25651"
                           zFract="0.19156211"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00125592"
                           y3="-0.02105"
                           yFract="-0.00249408"
                           z3="8.4841"
                           zFract="0.38182268"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="1.97747"
                           yFract="0.23429739"
                           z3="4.23325"
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                           xFract="0.5000"
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                           yFract="0.24373104"
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                           y3="0.0000"
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                           yFract="0.0000"
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                           xFract="0.7500"
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                           xFract="0.75549763"
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                           yFract="0.24288033"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.24934953"
                           y3="4.2627"
                           yFract="0.50505924"
                           z3="6.34876"
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                           xFract="-0.00550237"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.7519372"
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                           y3="0.0000"
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                           y3="2.10471"
                           yFract="0.24937322"
                           z3="8.68019"
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                           y3="4.22257"
                           yFract="0.5003045"
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                           y3="0.02208"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.39796"
                           xFract="0.75805213"
                           y3="6.29432"
                           yFract="0.74577251"
                           z3="9.73307"
                           zFract="0.43803195"/>
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                           x3="6.36565"
                           xFract="0.75422393"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.20216"
                           zFract="0.27912511"/>
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                           x3="0.00421"
                           xFract="0.00049882"
                           y3="6.34356"
                           yFract="0.75160664"
                           z3="4.17096"
                           zFract="0.18771197"/>
                     <atom elementType="Ni"
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                           x3="0.09455"
                           xFract="0.01120261"
                           y3="6.32916"
                           yFract="0.74990047"
                           z3="8.41969"
                           zFract="0.37892394"/>
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                           x3="6.32688"
                           xFract="0.74963033"
                           y3="-0.00343"
                           yFract="-0.0004064"
                           z3="4.1984"
                           zFract="0.18894689"/>
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                           x3="2.10789"
                           xFract="0.24975"
                           y3="-0.01883"
                           yFract="-0.00223104"
                           z3="4.20044"
                           zFract="0.1890387"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00621"
                           xFract="0.00073578"
                           y3="-0.01343"
                           yFract="-0.00159123"
                           z3="6.33494"
                           zFract="0.28510081"/>
                     <atom elementType="Ni"
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                           x3="2.10024"
                           xFract="0.2488436"
                           y3="6.33716"
                           yFract="0.75084834"
                           z3="6.31561"
                           zFract="0.28423087"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.01495"
                           xFract="0.00177133"
                           y3="2.09437"
                           yFract="0.2481481"
                           z3="8.39551"
                           zFract="0.37783573"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.14598"
                           xFract="0.49122986"
                           y3="6.34646"
                           yFract="0.75195024"
                           z3="8.34043"
                           zFract="0.37535689"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25278436"
                           y3="4.21212"
                           yFract="0.49906635"
                           z3="8.43714"
                           zFract="0.37970927"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00724"
                           xFract="0.00085782"
                           y3="2.07843"
                           yFract="0.24625948"
                           z3="4.24374"
                           zFract="0.1909874"/>
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                           xFract="0.74570616"
                           y3="0.07447"
                           yFract="0.00882346"
                           z3="8.36306"
                           zFract="0.37637534"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49839692"
                           y3="6.33549"
                           yFract="0.75065047"
                           z3="4.19748"
                           zFract="0.18890549"/>
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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="0.25004028"
                           y3="4.23092"
                           yFract="0.50129384"
                           z3="4.21903"
                           zFract="0.18987534"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.49966114"
                           y3="4.2102"
                           yFract="0.49883886"
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                           zFract="0.28555536"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49953081"
                           y3="0.00328"
                           yFract="0.00038863"
                           z3="6.31643"
                           zFract="0.28426778"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49792062"
                           y3="2.10475"
                           yFract="0.24937796"
                           z3="8.68033"
                           zFract="0.39065392"/>
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                           xFract="0.74901066"
                           y3="4.2224"
                           yFract="0.50028436"
                           z3="4.18907"
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                           y3="0.02193"
                           yFract="0.00259834"
                           z3="8.48129"
                           zFract="0.38169622"/>
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                           xFract="0.0011481"
                           y3="4.23917"
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                           y3="2.1100"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.27">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75797393"
                           y3="6.29445"
                           yFract="0.74578791"
                           z3="9.73918"
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                           y3="6.32947"
                           yFract="0.7499372"
                           z3="6.20341"
                           zFract="0.27918137"/>
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                           xFract="0.00044313"
                           y3="6.34275"
                           yFract="0.75151066"
                           z3="4.17273"
                           zFract="0.18779163"/>
                     <atom elementType="Ni"
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                           x3="0.09297"
                           xFract="0.0110154"
                           y3="6.32963"
                           yFract="0.74995616"
                           z3="8.42224"
                           zFract="0.3790387"/>
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                           x3="6.32684"
                           xFract="0.74962559"
                           y3="-0.00461"
                           yFract="-0.00054621"
                           z3="4.19957"
                           zFract="0.18899955"/>
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                           xFract="0.24977844"
                           y3="-0.01734"
                           yFract="-0.0020545"
                           z3="4.20035"
                           zFract="0.18903465"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00597"
                           xFract="0.00070735"
                           y3="-0.01384"
                           yFract="-0.00163981"
                           z3="6.3348"
                           zFract="0.28509451"/>
                     <atom elementType="Ni"
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                           x3="2.1007"
                           xFract="0.2488981"
                           y3="6.33742"
                           yFract="0.75087915"
                           z3="6.31552"
                           zFract="0.28422682"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01438"
                           xFract="0.00170379"
                           y3="2.09473"
                           yFract="0.24819076"
                           z3="8.3962"
                           zFract="0.37786679"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.1472"
                           xFract="0.49137441"
                           y3="6.34678"
                           yFract="0.75198815"
                           z3="8.34428"
                           zFract="0.37553015"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13298"
                           xFract="0.25272275"
                           y3="4.21283"
                           yFract="0.49915047"
                           z3="8.43568"
                           zFract="0.37964356"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00753"
                           xFract="0.00089218"
                           y3="2.07991"
                           yFract="0.24643483"
                           z3="4.24367"
                           zFract="0.19098425"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29477"
                           xFract="0.74582583"
                           y3="0.07361"
                           yFract="0.00872156"
                           z3="8.36734"
                           zFract="0.37656796"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20723"
                           xFract="0.49848697"
                           y3="6.33469"
                           yFract="0.75055569"
                           z3="4.19928"
                           zFract="0.1889865"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="2.11001"
                           xFract="0.25000118"
                           y3="4.23064"
                           yFract="0.50126066"
                           z3="4.21911"
                           zFract="0.18987894"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21733"
                           xFract="0.49968365"
                           y3="4.21008"
                           yFract="0.49882464"
                           z3="6.34522"
                           zFract="0.28556346"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="4.21545"
                           xFract="0.4994609"
                           y3="0.00343"
                           yFract="0.0004064"
                           z3="6.31642"
                           zFract="0.28426733"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.20315"
                           xFract="0.49800355"
                           y3="2.10486"
                           yFract="0.249391"
                           z3="8.68075"
                           zFract="0.39067282"/>
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                           id="a30"
                           x3="6.3218"
                           xFract="0.74902844"
                           y3="4.2219"
                           yFract="0.50022512"
                           z3="4.19051"
                           zFract="0.18859181"/>
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                           id="a31"
                           x3="2.13346"
                           xFract="0.25277962"
                           y3="0.02147"
                           yFract="0.00254384"
                           z3="8.48194"
                           zFract="0.38172547"/>
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                           id="a32"
                           x3="0.00929"
                           xFract="0.00110071"
                           y3="4.23815"
                           yFract="0.50215047"
                           z3="6.32275"
                           zFract="0.28455221"/>
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                           id="a33"
                           x3="6.27564"
                           xFract="0.74355924"
                           y3="4.06703"
                           yFract="0.48187559"
                           z3="8.41884"
                           zFract="0.37888569"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.74500118"
                           y3="2.09272"
                           yFract="0.24795261"
                           z3="6.2960"
                           zFract="0.28334833"/>
                     <atom elementType="Zn"
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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="0.25744905"
                           y3="2.10493"
                           yFract="0.24939929"
                           z3="6.37433"
                           zFract="0.28687354"/>
                     <atom elementType="Zn"
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                           xFract="0.49875355"
                           y3="2.11472"
                           yFract="0.25055924"
                           z3="4.21262"
                           zFract="0.18958686"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00802"
                           xFract="-0.00095024"
                           y3="2.08547"
                           yFract="0.2470936"
                           z3="6.33811"
                           zFract="0.28524347"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.23806043"
                           y3="-0.04548"
                           yFract="-0.00538863"
                           z3="6.21457"
                           zFract="0.27968362"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="-0.02128"
                           yFract="-0.00252133"
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                           xFract="0.0015154"
                           y3="-0.02193"
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                     <bond atomRefs2="a21 a69" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
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                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.39332"
                           xFract="0.75750237"
                           y3="6.29523"
                           yFract="0.74588033"
                           z3="9.77586"
                           zFract="0.4399577"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36508"
                           xFract="0.7541564"
                           y3="6.32629"
                           yFract="0.74956043"
                           z3="6.21091"
                           zFract="0.2795189"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00092"
                           xFract="0.000109"
                           y3="6.33784"
                           yFract="0.75092891"
                           z3="4.18335"
                           zFract="0.18826958"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.08343"
                           xFract="0.00988507"
                           y3="6.33245"
                           yFract="0.75029028"
                           z3="8.43752"
                           zFract="0.37972637"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32656"
                           xFract="0.74959242"
                           y3="-0.01169"
                           yFract="-0.00138507"
                           z3="4.20656"
                           zFract="0.18931413"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1096"
                           xFract="0.24995261"
                           y3="-0.00836"
                           yFract="-0.00099052"
                           z3="4.19982"
                           zFract="0.1890108"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00453"
                           xFract="0.00053673"
                           y3="-0.0163"
                           yFract="-0.00193128"
                           z3="6.33394"
                           zFract="0.28505581"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10347"
                           xFract="0.2492263"
                           y3="6.33898"
                           yFract="0.75106398"
                           z3="6.31496"
                           zFract="0.28420162"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01097"
                           xFract="0.00129976"
                           y3="2.09693"
                           yFract="0.24845142"
                           z3="8.40033"
                           zFract="0.37805266"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.1545"
                           xFract="0.49223934"
                           y3="6.34871"
                           yFract="0.75221682"
                           z3="8.36743"
                           zFract="0.37657201"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12989"
                           xFract="0.25235664"
                           y3="4.21713"
                           yFract="0.49965995"
                           z3="8.42692"
                           zFract="0.37924932"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00925"
                           xFract="0.00109597"
                           y3="2.08884"
                           yFract="0.24749289"
                           z3="4.24323"
                           zFract="0.19096445"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30083"
                           xFract="0.74654384"
                           y3="0.06843"
                           yFract="0.00810782"
                           z3="8.39302"
                           zFract="0.37772367"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21179"
                           xFract="0.49902725"
                           y3="6.32987"
                           yFract="0.7499846"
                           z3="4.21011"
                           zFract="0.1894739"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10799"
                           xFract="0.24976185"
                           y3="4.22899"
                           yFract="0.50106517"
                           z3="4.21959"
                           zFract="0.18990054"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21849"
                           xFract="0.49982109"
                           y3="4.20939"
                           yFract="0.49874289"
                           z3="6.34629"
                           zFract="0.28561161"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21191"
                           xFract="0.49904147"
                           y3="0.00431"
                           yFract="0.00051066"
                           z3="6.31635"
                           zFract="0.28426418"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20736"
                           xFract="0.49850237"
                           y3="2.10552"
                           yFract="0.24946919"
                           z3="8.68325"
                           zFract="0.39078533"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.32269"
                           xFract="0.74913389"
                           y3="4.21888"
                           yFract="0.4998673"
                           z3="4.19921"
                           zFract="0.18898335"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.13044"
                           xFract="0.2524218"
                           y3="0.01875"
                           yFract="0.00222156"
                           z3="8.48583"
                           zFract="0.38190054"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00688"
                           xFract="0.00081517"
                           y3="4.23203"
                           yFract="0.50142536"
                           z3="6.32581"
                           zFract="0.28468992"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.28166"
                           xFract="0.74427251"
                           y3="4.07192"
                           yFract="0.48245498"
                           z3="8.42849"
                           zFract="0.37931998"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.29095"
                           xFract="0.74537322"
                           y3="2.08901"
                           yFract="0.24751303"
                           z3="6.31209"
                           zFract="0.28407246"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.17407"
                           xFract="0.25759123"
                           y3="2.10505"
                           yFract="0.24941351"
                           z3="6.38047"
                           zFract="0.28714986"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20857"
                           xFract="0.49864573"
                           y3="2.12102"
                           yFract="0.25130569"
                           z3="4.22243"
                           zFract="0.19002835"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.00738"
                           xFract="-0.00087441"
                           y3="2.08833"
                           yFract="0.24743246"
                           z3="6.33883"
                           zFract="0.28527588"/>
                     <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="2.01729"
                           xFract="0.2390154"
                           y3="-0.04164"
                           yFract="-0.00493365"
                           z3="6.22676"
                           zFract="0.28023222"/>
                     <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"
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                           xFract="-0.00296801"
                           y3="-0.01559"
                           yFract="-0.00184716"
                           z3="4.25551"
                           zFract="0.1915171"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00201777"
                           y3="-0.01815"
                           yFract="-0.00215047"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.23593246"
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                           yFract="0.24302725"
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                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.75504147"
                           y3="2.06142"
                           yFract="0.24424408"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="-0.0035628"
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                           yFract="0.75708294"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           x3="2.11628"
                           xFract="0.25074408"
                           y3="4.26144"
                           yFract="0.50490995"
                           z3="6.34748"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <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="6.39267"
                           xFract="0.75742536"
                           y3="6.29416"
                           yFract="0.74575355"
                           z3="9.79796"
                           zFract="0.4409523"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36533"
                           xFract="0.75418602"
                           y3="6.32522"
                           yFract="0.74943365"
                           z3="6.21518"
                           zFract="0.27971107"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00107"
                           xFract="0.00012678"
                           y3="6.33737"
                           yFract="0.75087322"
                           z3="4.18391"
                           zFract="0.18829478"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.08025"
                           xFract="0.00950829"
                           y3="6.33281"
                           yFract="0.75033294"
                           z3="8.43832"
                           zFract="0.37976238"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32543"
                           xFract="0.74945853"
                           y3="-0.01288"
                           yFract="-0.00152607"
                           z3="4.20829"
                           zFract="0.18939199"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10917"
                           xFract="0.24990166"
                           y3="-0.00944"
                           yFract="-0.00111848"
                           z3="4.20118"
                           zFract="0.18907201"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00464"
                           xFract="0.00054976"
                           y3="-0.01685"
                           yFract="-0.00199645"
                           z3="6.33634"
                           zFract="0.28516382"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10463"
                           xFract="0.24936374"
                           y3="6.33927"
                           yFract="0.75109834"
                           z3="6.31608"
                           zFract="0.28425203"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01012"
                           xFract="0.00119905"
                           y3="2.09782"
                           yFract="0.24855687"
                           z3="8.40172"
                           zFract="0.37811521"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.15602"
                           xFract="0.49241943"
                           y3="6.34893"
                           yFract="0.75224289"
                           z3="8.37401"
                           zFract="0.37686814"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13016"
                           xFract="0.25238863"
                           y3="4.21773"
                           yFract="0.49973104"
                           z3="8.42553"
                           zFract="0.37918677"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00953"
                           xFract="0.00112915"
                           y3="2.09041"
                           yFract="0.24767891"
                           z3="4.24378"
                           zFract="0.1909892"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3018"
                           xFract="0.74665877"
                           y3="0.0670"
                           yFract="0.00793839"
                           z3="8.40043"
                           zFract="0.37805716"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21222"
                           xFract="0.4990782"
                           y3="6.3286"
                           yFract="0.74983412"
                           z3="4.21266"
                           zFract="0.18958866"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1079"
                           xFract="0.24975118"
                           y3="4.22836"
                           yFract="0.50099052"
                           z3="4.21932"
                           zFract="0.18988839"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21942"
                           xFract="0.49993128"
                           y3="4.21016"
                           yFract="0.49883412"
                           z3="6.34875"
                           zFract="0.28572232"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21165"
                           xFract="0.49901066"
                           y3="0.00394"
                           yFract="0.00046682"
                           z3="6.31864"
                           zFract="0.28436724"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20743"
                           xFract="0.49851066"
                           y3="2.10651"
                           yFract="0.24958649"
                           z3="8.68452"
                           zFract="0.39084248"/>
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                           id="a30"
                           x3="6.32254"
                           xFract="0.74911611"
                           y3="4.21765"
                           yFract="0.49972156"
                           z3="4.20098"
                           zFract="0.18906301"/>
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                           x3="2.13107"
                           xFract="0.25249645"
                           y3="0.0190"
                           yFract="0.00225118"
                           z3="8.48565"
                           zFract="0.38189244"/>
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                           id="a32"
                           x3="0.00591"
                           xFract="0.00070024"
                           y3="4.23188"
                           yFract="0.50140758"
                           z3="6.32733"
                           zFract="0.28475833"/>
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                           id="a33"
                           x3="6.28255"
                           xFract="0.74437796"
                           y3="4.07516"
                           yFract="0.48283886"
                           z3="8.43306"
                           zFract="0.37952565"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.29135"
                           xFract="0.74542062"
                           y3="2.08734"
                           yFract="0.24731517"
                           z3="6.31673"
                           zFract="0.28428128"/>
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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="0.25756991"
                           y3="2.10403"
                           yFract="0.24929265"
                           z3="6.38197"
                           zFract="0.28721737"/>
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                           xFract="0.49861137"
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                           yFract="0.25143957"
                           z3="4.22345"
                           zFract="0.19007426"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.32">
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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="0.75736848"
                           y3="6.29338"
                           yFract="0.74566114"
                           z3="9.81408"
                           zFract="0.44167777"/>
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                           xFract="0.75420735"
                           y3="6.32443"
                           yFract="0.74934005"
                           z3="6.2183"
                           zFract="0.27985149"/>
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                           x3="0.00118"
                           xFract="0.00013981"
                           y3="6.33703"
                           yFract="0.75083294"
                           z3="4.18431"
                           zFract="0.18831278"/>
                     <atom elementType="Ni"
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                           x3="0.07793"
                           xFract="0.00923341"
                           y3="6.33308"
                           yFract="0.75036493"
                           z3="8.4389"
                           zFract="0.37978848"/>
                     <atom elementType="Ni"
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                           x3="6.32461"
                           xFract="0.74936137"
                           y3="-0.01375"
                           yFract="-0.00162915"
                           z3="4.20956"
                           zFract="0.18944914"/>
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                           x3="2.10886"
                           xFract="0.24986493"
                           y3="-0.01023"
                           yFract="-0.00121209"
                           z3="4.20217"
                           zFract="0.18911656"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00472"
                           xFract="0.00055924"
                           y3="-0.01725"
                           yFract="-0.00204384"
                           z3="6.3381"
                           zFract="0.28524302"/>
                     <atom elementType="Ni"
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                           x3="2.10548"
                           xFract="0.24946445"
                           y3="6.33948"
                           yFract="0.75112322"
                           z3="6.3169"
                           zFract="0.28428893"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0095"
                           xFract="0.00112559"
                           y3="2.09848"
                           yFract="0.24863507"
                           z3="8.40273"
                           zFract="0.37816067"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.15713"
                           xFract="0.49255095"
                           y3="6.34909"
                           yFract="0.75226185"
                           z3="8.37882"
                           zFract="0.37708461"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13035"
                           xFract="0.25241114"
                           y3="4.21818"
                           yFract="0.49978436"
                           z3="8.42451"
                           zFract="0.37914086"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00974"
                           xFract="0.00115403"
                           y3="2.09156"
                           yFract="0.24781517"
                           z3="4.24419"
                           zFract="0.19100765"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3025"
                           xFract="0.74674171"
                           y3="0.06596"
                           yFract="0.00781517"
                           z3="8.40583"
                           zFract="0.37830018"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21254"
                           xFract="0.49911611"
                           y3="6.32767"
                           yFract="0.74972393"
                           z3="4.21452"
                           zFract="0.18967237"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10783"
                           xFract="0.24974289"
                           y3="4.2279"
                           yFract="0.50093602"
                           z3="4.21912"
                           zFract="0.18987939"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22011"
                           xFract="0.50001303"
                           y3="4.21072"
                           yFract="0.49890047"
                           z3="6.35054"
                           zFract="0.28580288"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21147"
                           xFract="0.49898934"
                           y3="0.00366"
                           yFract="0.00043365"
                           z3="6.32031"
                           zFract="0.28444239"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20749"
                           xFract="0.49851777"
                           y3="2.10722"
                           yFract="0.24967062"
                           z3="8.68544"
                           zFract="0.39088389"/>
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                           id="a30"
                           x3="6.32243"
                           xFract="0.74910308"
                           y3="4.21675"
                           yFract="0.49961493"
                           z3="4.20228"
                           zFract="0.18912151"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.13153"
                           xFract="0.25255095"
                           y3="0.01918"
                           yFract="0.00227251"
                           z3="8.48552"
                           zFract="0.38188659"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00521"
                           xFract="0.0006173"
                           y3="4.23176"
                           yFract="0.50139336"
                           z3="6.32845"
                           zFract="0.28480873"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.2832"
                           xFract="0.74445498"
                           y3="4.07753"
                           yFract="0.48311967"
                           z3="8.43639"
                           zFract="0.37967552"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.29165"
                           xFract="0.74545616"
                           y3="2.08612"
                           yFract="0.24717062"
                           z3="6.32011"
                           zFract="0.28443339"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
                           x3="2.17376"
                           xFract="0.2575545"
                           y3="2.1033"
                           yFract="0.24920616"
                           z3="6.38307"
                           zFract="0.28726688"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20807"
                           xFract="0.49858649"
                           y3="2.12298"
                           yFract="0.25153791"
                           z3="4.22419"
                           zFract="0.19010756"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.00738"
                           xFract="-0.00087441"
                           y3="2.08926"
                           yFract="0.24754265"
                           z3="6.33974"
                           zFract="0.28531683"/>
                     <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="2.01966"
                           xFract="0.23929621"
                           y3="-0.04043"
                           yFract="-0.00479028"
                           z3="6.23127"
                           zFract="0.28043519"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00274882"
                           y3="-0.01478"
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                     <bond atomRefs2="a26 a72" order="S"/>
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                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
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                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
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                     <bond atomRefs2="a30 a80" order="S"/>
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                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
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                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <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="6.39026"
                           xFract="0.75713981"
                           y3="6.29339"
                           yFract="0.74566232"
                           z3="9.83483"
                           zFract="0.44261161"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36599"
                           xFract="0.75426422"
                           y3="6.32316"
                           yFract="0.74918957"
                           z3="6.22396"
                           zFract="0.28010621"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00164"
                           xFract="0.00019431"
                           y3="6.33698"
                           yFract="0.75082701"
                           z3="4.18396"
                           zFract="0.18829703"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0744"
                           xFract="0.00881517"
                           y3="6.3334"
                           yFract="0.75040284"
                           z3="8.43879"
                           zFract="0.37978353"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32294"
                           xFract="0.74916351"
                           y3="-0.01465"
                           yFract="-0.00173578"
                           z3="4.21155"
                           zFract="0.1895387"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10814"
                           xFract="0.24977962"
                           y3="-0.01256"
                           yFract="-0.00148815"
                           z3="4.20422"
                           zFract="0.18920882"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00499"
                           xFract="0.00059123"
                           y3="-0.01789"
                           yFract="-0.00211967"
                           z3="6.34198"
                           zFract="0.28541764"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10708"
                           xFract="0.24965403"
                           y3="6.33963"
                           yFract="0.751141"
                           z3="6.31882"
                           zFract="0.28437534"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00875"
                           xFract="0.00103673"
                           y3="2.09963"
                           yFract="0.24877133"
                           z3="8.40451"
                           zFract="0.37824077"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.1584"
                           xFract="0.49270142"
                           y3="6.34932"
                           yFract="0.7522891"
                           z3="8.38651"
                           zFract="0.37743069"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13109"
                           xFract="0.25249882"
                           y3="4.21865"
                           yFract="0.49984005"
                           z3="8.42329"
                           zFract="0.37908596"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00991"
                           xFract="0.00117417"
                           y3="2.09288"
                           yFract="0.24797156"
                           z3="4.24524"
                           zFract="0.19105491"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30323"
                           xFract="0.7468282"
                           y3="0.06461"
                           yFract="0.00765521"
                           z3="8.41446"
                           zFract="0.37868857"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21274"
                           xFract="0.49913981"
                           y3="6.3263"
                           yFract="0.74956161"
                           z3="4.21727"
                           zFract="0.18979613"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10796"
                           xFract="0.24975829"
                           y3="4.22707"
                           yFract="0.50083768"
                           z3="4.21868"
                           zFract="0.18985959"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22144"
                           xFract="0.50017062"
                           y3="4.21193"
                           yFract="0.49904384"
                           z3="6.35442"
                           zFract="0.2859775"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2116"
                           xFract="0.49900474"
                           y3="0.00303"
                           yFract="0.000359"
                           z3="6.32405"
                           zFract="0.28461071"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20706"
                           xFract="0.49846682"
                           y3="2.10873"
                           yFract="0.24984953"
                           z3="8.68729"
                           zFract="0.39096715"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.32203"
                           xFract="0.74905569"
                           y3="4.21514"
                           yFract="0.49942417"
                           z3="4.20411"
                           zFract="0.18920387"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.13272"
                           xFract="0.25269194"
                           y3="0.01994"
                           yFract="0.00236256"
                           z3="8.48487"
                           zFract="0.38185734"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00404"
                           xFract="0.00047867"
                           y3="4.23215"
                           yFract="0.50143957"
                           z3="6.33049"
                           zFract="0.28490054"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.28393"
                           xFract="0.74454147"
                           y3="4.08186"
                           yFract="0.4836327"
                           z3="8.44257"
                           zFract="0.37995365"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.29172"
                           xFract="0.74546445"
                           y3="2.08381"
                           yFract="0.24689692"
                           z3="6.32567"
                           zFract="0.28468362"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.17335"
                           xFract="0.25750592"
                           y3="2.10172"
                           yFract="0.24901896"
                           z3="6.38477"
                           zFract="0.28734338"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20776"
                           xFract="0.49854976"
                           y3="2.12395"
                           yFract="0.25165284"
                           z3="4.22497"
                           zFract="0.19014266"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.00746"
                           xFract="-0.00088389"
                           y3="2.08981"
                           yFract="0.24760782"
                           z3="6.34078"
                           zFract="0.28536364"/>
                     <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="2.02087"
                           xFract="0.23943957"
                           y3="-0.03992"
                           yFract="-0.00472986"
                           z3="6.23422"
                           zFract="0.28056796"/>
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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="-0.00256398"
                           y3="-0.01483"
                           yFract="-0.00175711"
                           z3="4.25895"
                           zFract="0.19167192"/>
                     <atom elementType="O"
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                           xFract="0.00224882"
                           y3="-0.01565"
                           yFract="-0.00185427"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.23808886"
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                           y3="2.1100"
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                           yFract="0.24219787"
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                           zFract="0.28234113"/>
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                           y3="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="-0.00444787"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75509005"
                           y3="2.07624"
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                     <atom elementType="O"
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                           xFract="0.755109"
                           y3="2.05919"
                           yFract="0.24397986"
                           z3="8.54003"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="-0.00335782"
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                           yFract="0.75626659"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.38159"
                           xFract="0.75611256"
                           y3="6.2934"
                           yFract="0.74566351"
                           z3="9.92823"
                           zFract="0.44681503"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36815"
                           xFract="0.75452014"
                           y3="6.3174"
                           yFract="0.74850711"
                           z3="6.24943"
                           zFract="0.28125248"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0037"
                           xFract="0.00043839"
                           y3="6.33674"
                           yFract="0.75079858"
                           z3="4.18237"
                           zFract="0.18822547"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.05851"
                           xFract="0.00693246"
                           y3="6.33486"
                           yFract="0.75057583"
                           z3="8.43832"
                           zFract="0.37976238"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3154"
                           xFract="0.74827014"
                           y3="-0.01868"
                           yFract="-0.00221327"
                           z3="4.22052"
                           zFract="0.18994239"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1049"
                           xFract="0.24939573"
                           y3="-0.02305"
                           yFract="-0.00273104"
                           z3="4.21348"
                           zFract="0.18962556"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00623"
                           xFract="0.00073815"
                           y3="-0.02076"
                           yFract="-0.00245972"
                           z3="6.35943"
                           zFract="0.28620297"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11431"
                           xFract="0.25051066"
                           y3="6.34032"
                           yFract="0.75122275"
                           z3="6.32749"
                           zFract="0.28476553"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0054"
                           xFract="0.00063981"
                           y3="2.10484"
                           yFract="0.24938863"
                           z3="8.41252"
                           zFract="0.37860126"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.16414"
                           xFract="0.49338152"
                           y3="6.35036"
                           yFract="0.75241232"
                           z3="8.42111"
                           zFract="0.37898785"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13438"
                           xFract="0.25288863"
                           y3="4.22077"
                           yFract="0.50009123"
                           z3="8.41777"
                           zFract="0.37883753"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01066"
                           xFract="0.00126303"
                           y3="2.09886"
                           yFract="0.24868009"
                           z3="4.24993"
                           zFract="0.19126598"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30652"
                           xFract="0.74721801"
                           y3="0.05855"
                           yFract="0.0069372"
                           z3="8.45328"
                           zFract="0.38043564"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21364"
                           xFract="0.49924645"
                           y3="6.32011"
                           yFract="0.7488282"
                           z3="4.22964"
                           zFract="0.19035284"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10851"
                           xFract="0.24982346"
                           y3="4.22331"
                           yFract="0.50039218"
                           z3="4.21671"
                           zFract="0.18977093"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22741"
                           xFract="0.50087796"
                           y3="4.21736"
                           yFract="0.4996872"
                           z3="6.37185"
                           zFract="0.28676193"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21219"
                           xFract="0.49907464"
                           y3="0.00018"
                           yFract="0.00002133"
                           z3="6.34088"
                           zFract="0.28536814"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20514"
                           xFract="0.49823934"
                           y3="2.11553"
                           yFract="0.25065521"
                           z3="8.69559"
                           zFract="0.39134068"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.32019"
                           xFract="0.74883768"
                           y3="4.20793"
                           yFract="0.49856991"
                           z3="4.21235"
                           zFract="0.18957471"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.13807"
                           xFract="0.25332583"
                           y3="0.02337"
                           yFract="0.00276896"
                           z3="8.48197"
                           zFract="0.38172682"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00124"
                           xFract="-0.00014692"
                           y3="4.2339"
                           yFract="0.50164692"
                           z3="6.33965"
                           zFract="0.28531278"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.28721"
                           xFract="0.74493009"
                           y3="4.10136"
                           yFract="0.48594313"
                           z3="8.47039"
                           zFract="0.38120567"/>
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                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.29206"
                           xFract="0.74550474"
                           y3="2.0734"
                           yFract="0.24566351"
                           z3="6.35068"
                           zFract="0.28580918"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1715"
                           xFract="0.25728673"
                           y3="2.09461"
                           yFract="0.24817654"
                           z3="6.39246"
                           zFract="0.28768947"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20641"
                           xFract="0.49838981"
                           y3="2.12829"
                           yFract="0.25216706"
                           z3="4.22848"
                           zFract="0.19030063"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00093128"
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                           yFract="0.24790166"
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                           zFract="0.28557516"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.24008531"
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                           zFract="0.28116607"/>
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                           yFract="0.0000"
                           z3="0.0000"
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                           y3="-0.01506"
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                           zFract="0.1920378"/>
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.37">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75637915"
                           y3="6.2934"
                           yFract="0.74566351"
                           z3="9.90406"
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                           xFract="0.75445379"
                           y3="6.31889"
                           yFract="0.74868365"
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                           zFract="0.2809559"/>
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                           xFract="0.00037559"
                           y3="6.3368"
                           yFract="0.75080569"
                           z3="4.18278"
                           zFract="0.18824392"/>
                     <atom elementType="Ni"
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                           x3="0.06262"
                           xFract="0.00741943"
                           y3="6.33448"
                           yFract="0.75053081"
                           z3="8.43844"
                           zFract="0.37976778"/>
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                           xFract="0.74850118"
                           y3="-0.01764"
                           yFract="-0.00209005"
                           z3="4.21819"
                           zFract="0.18983753"/>
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                           xFract="0.24949526"
                           y3="-0.02034"
                           yFract="-0.00240995"
                           z3="4.21108"
                           zFract="0.18951755"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00591"
                           xFract="0.00070024"
                           y3="-0.02002"
                           yFract="-0.00237204"
                           z3="6.35491"
                           zFract="0.28599955"/>
                     <atom elementType="Ni"
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                           x3="2.11244"
                           xFract="0.2502891"
                           y3="6.34015"
                           yFract="0.75120261"
                           z3="6.32524"
                           zFract="0.28466427"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00627"
                           xFract="0.00074289"
                           y3="2.10349"
                           yFract="0.24922867"
                           z3="8.41044"
                           zFract="0.37850765"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.16265"
                           xFract="0.49320498"
                           y3="6.35009"
                           yFract="0.75238033"
                           z3="8.41215"
                           zFract="0.37858461"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13352"
                           xFract="0.25278673"
                           y3="4.22022"
                           yFract="0.50002607"
                           z3="8.4192"
                           zFract="0.37890189"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01046"
                           xFract="0.00123934"
                           y3="2.09731"
                           yFract="0.24849645"
                           z3="4.24872"
                           zFract="0.19121152"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30567"
                           xFract="0.7471173"
                           y3="0.06012"
                           yFract="0.00712322"
                           z3="8.44323"
                           zFract="0.37998335"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21341"
                           xFract="0.49921919"
                           y3="6.32171"
                           yFract="0.74901777"
                           z3="4.22644"
                           zFract="0.19020882"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="2.10836"
                           xFract="0.24980569"
                           y3="4.22429"
                           yFract="0.50050829"
                           z3="4.21722"
                           zFract="0.18979388"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.22586"
                           xFract="0.50069431"
                           y3="4.21596"
                           yFract="0.49952133"
                           z3="6.36734"
                           zFract="0.28655896"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="4.21204"
                           xFract="0.49905687"
                           y3="0.00092"
                           yFract="0.000109"
                           z3="6.33652"
                           zFract="0.28517192"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.20564"
                           xFract="0.49829858"
                           y3="2.11377"
                           yFract="0.25044668"
                           z3="8.69344"
                           zFract="0.39124392"/>
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                           id="a30"
                           x3="6.32066"
                           xFract="0.74889336"
                           y3="4.2098"
                           yFract="0.49879147"
                           z3="4.21022"
                           zFract="0.18947885"/>
                     <atom elementType="Zn"
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                           x3="2.13668"
                           xFract="0.25316114"
                           y3="0.02248"
                           yFract="0.00266351"
                           z3="8.48272"
                           zFract="0.38176058"/>
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                           xFract="0.0000154"
                           y3="4.23344"
                           yFract="0.50159242"
                           z3="6.33728"
                           zFract="0.28520612"/>
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                           xFract="0.74482938"
                           y3="4.09632"
                           yFract="0.48534597"
                           z3="8.46319"
                           zFract="0.38088164"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74549526"
                           y3="2.07609"
                           yFract="0.24598223"
                           z3="6.34421"
                           zFract="0.285518"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2573436"
                           y3="2.09645"
                           yFract="0.24839455"
                           z3="6.39047"
                           zFract="0.28759991"/>
                     <atom elementType="Zn"
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                           xFract="0.49843128"
                           y3="2.12717"
                           yFract="0.25203436"
                           z3="4.22757"
                           zFract="0.19025968"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00091943"
                           y3="2.09165"
                           yFract="0.24782583"
                           z3="6.34426"
                           zFract="0.28552025"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.23991825"
                           y3="-0.03822"
                           yFract="-0.00452844"
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                           zFract="0.28101125"/>
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                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
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                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
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                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
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                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
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                     <bond atomRefs2="a30 a80" order="S"/>
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                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
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                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.38278"
                           xFract="0.75625355"
                           y3="6.29582"
                           yFract="0.74595024"
                           z3="9.89993"
                           zFract="0.4455414"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3686"
                           xFract="0.75457346"
                           y3="6.3193"
                           yFract="0.74873223"
                           z3="6.2408"
                           zFract="0.28086409"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00234"
                           xFract="0.00027725"
                           y3="6.33806"
                           yFract="0.75095498"
                           z3="4.18199"
                           zFract="0.18820837"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.06529"
                           xFract="0.00773578"
                           y3="6.33484"
                           yFract="0.75057346"
                           z3="8.44102"
                           zFract="0.37988389"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31785"
                           xFract="0.74856043"
                           y3="-0.01607"
                           yFract="-0.00190403"
                           z3="4.21831"
                           zFract="0.18984293"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10667"
                           xFract="0.24960545"
                           y3="-0.01815"
                           yFract="-0.00215047"
                           z3="4.21076"
                           zFract="0.18950315"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00522"
                           xFract="0.00061848"
                           y3="-0.0201"
                           yFract="-0.00238152"
                           z3="6.3552"
                           zFract="0.2860126"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11281"
                           xFract="0.25033294"
                           y3="6.33885"
                           yFract="0.75104858"
                           z3="6.32681"
                           zFract="0.28473492"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00787"
                           xFract="0.00093246"
                           y3="2.10322"
                           yFract="0.24919668"
                           z3="8.41096"
                           zFract="0.37853105"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.16056"
                           xFract="0.49295735"
                           y3="6.35097"
                           yFract="0.7524846"
                           z3="8.41052"
                           zFract="0.37851125"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13333"
                           xFract="0.25276422"
                           y3="4.21986"
                           yFract="0.49998341"
                           z3="8.42026"
                           zFract="0.37894959"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00981"
                           xFract="0.00116232"
                           y3="2.09509"
                           yFract="0.24823341"
                           z3="4.25001"
                           zFract="0.19126958"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30438"
                           xFract="0.74696445"
                           y3="0.06117"
                           yFract="0.00724763"
                           z3="8.44111"
                           zFract="0.37988794"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21363"
                           xFract="0.49924526"
                           y3="6.32306"
                           yFract="0.74917773"
                           z3="4.22516"
                           zFract="0.19015122"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10881"
                           xFract="0.249859"
                           y3="4.2243"
                           yFract="0.50050948"
                           z3="4.21761"
                           zFract="0.18981143"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22559"
                           xFract="0.50066232"
                           y3="4.21539"
                           yFract="0.49945379"
                           z3="6.36822"
                           zFract="0.28659856"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21364"
                           xFract="0.49924645"
                           y3="0.0013"
                           yFract="0.00015403"
                           z3="6.33783"
                           zFract="0.28523087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20481"
                           xFract="0.49820024"
                           y3="2.11391"
                           yFract="0.25046327"
                           z3="8.69443"
                           zFract="0.39128848"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.32032"
                           xFract="0.74885308"
                           y3="4.21033"
                           yFract="0.49885427"
                           z3="4.2097"
                           zFract="0.18945545"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.13556"
                           xFract="0.25302844"
                           y3="0.02328"
                           yFract="0.00275829"
                           z3="8.48316"
                           zFract="0.38178038"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00064"
                           xFract="0.00007583"
                           y3="4.2337"
                           yFract="0.50162322"
                           z3="6.33688"
                           zFract="0.28518812"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.28621"
                           xFract="0.74481161"
                           y3="4.09415"
                           yFract="0.48508886"
                           z3="8.4635"
                           zFract="0.38089559"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.29029"
                           xFract="0.74529502"
                           y3="2.07593"
                           yFract="0.24596327"
                           z3="6.34379"
                           zFract="0.2854991"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.17194"
                           xFract="0.25733886"
                           y3="2.09667"
                           yFract="0.24842062"
                           z3="6.39015"
                           zFract="0.28758551"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20729"
                           xFract="0.49849408"
                           y3="2.12549"
                           yFract="0.25183531"
                           z3="4.22872"
                           zFract="0.19031143"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.00806"
                           xFract="-0.00095498"
                           y3="2.09144"
                           yFract="0.24780095"
                           z3="6.34629"
                           zFract="0.28561161"/>
                     <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="2.02353"
                           xFract="0.23975474"
                           y3="-0.03989"
                           yFract="-0.0047263"
                           z3="6.2441"
                           zFract="0.2810126"/>
                     <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="-0.00189573"
                           y3="-0.01646"
                           yFract="-0.00195024"
                           z3="4.26696"
                           zFract="0.1920324"/>
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                           id="a48"
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                           xFract="0.00237915"
                           y3="-0.01304"
                           yFract="-0.00154502"
                           z3="8.50311"
                           zFract="0.38267822"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2456718"
                           y3="2.0346"
                           yFract="0.24106635"
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                           yFract="0.25532109"
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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="0.50153555"
                           y3="2.03306"
                           yFract="0.24088389"
                           z3="6.28382"
                           zFract="0.28280018"/>
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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="0.75946327"
                           y3="-0.07315"
                           yFract="-0.00866706"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49904858"
                           y3="-0.03985"
                           yFract="-0.00472156"
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                           zFract="0.18713861"/>
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                           xFract="0.4967737"
                           y3="-0.01114"
                           yFract="-0.00131991"
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                           zFract="0.38708191"/>
                     <atom elementType="O"
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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="6.37013"
                           xFract="0.75475474"
                           y3="2.0679"
                           yFract="0.24501185"
                           z3="4.20708"
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                     <atom elementType="O"
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                           x3="6.37579"
                           xFract="0.75542536"
                           y3="2.05571"
                           yFract="0.24356754"
                           z3="8.55639"
                           zFract="0.38507606"/>
                     <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="-0.02754"
                           xFract="-0.00326303"
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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="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.38286"
                           xFract="0.75626303"
                           y3="6.29768"
                           yFract="0.74617062"
                           z3="9.91331"
                           zFract="0.44614356"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.37081"
                           xFract="0.75483531"
                           y3="6.32017"
                           yFract="0.74883531"
                           z3="6.23567"
                           zFract="0.28063321"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00048"
                           xFract="0.00005687"
                           y3="6.34091"
                           yFract="0.75129265"
                           z3="4.1804"
                           zFract="0.18813681"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.07133"
                           xFract="0.00845142"
                           y3="6.33553"
                           yFract="0.75065521"
                           z3="8.44726"
                           zFract="0.38016472"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31929"
                           xFract="0.74873104"
                           y3="-0.01261"
                           yFract="-0.00149408"
                           z3="4.21833"
                           zFract="0.18984383"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10878"
                           xFract="0.24985545"
                           y3="-0.01331"
                           yFract="-0.00157701"
                           z3="4.20997"
                           zFract="0.1894676"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00388"
                           xFract="0.00045972"
                           y3="-0.02032"
                           yFract="-0.00240758"
                           z3="6.35579"
                           zFract="0.28603915"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11331"
                           xFract="0.25039218"
                           y3="6.33606"
                           yFract="0.75071801"
                           z3="6.32997"
                           zFract="0.28487714"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01131"
                           xFract="0.00134005"
                           y3="2.10245"
                           yFract="0.24910545"
                           z3="8.41225"
                           zFract="0.37858911"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.15619"
                           xFract="0.49243957"
                           y3="6.3530"
                           yFract="0.75272512"
                           z3="8.40643"
                           zFract="0.37832718"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13283"
                           xFract="0.25270498"
                           y3="4.21897"
                           yFract="0.49987796"
                           z3="8.42331"
                           zFract="0.37908686"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0082"
                           xFract="0.00097156"
                           y3="2.08975"
                           yFract="0.24760071"
                           z3="4.2530"
                           zFract="0.19140414"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30131"
                           xFract="0.74660071"
                           y3="0.06317"
                           yFract="0.0074846"
                           z3="8.43598"
                           zFract="0.37965707"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2140"
                           xFract="0.4992891"
                           y3="6.32641"
                           yFract="0.74957464"
                           z3="4.22195"
                           zFract="0.19000675"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10978"
                           xFract="0.24997393"
                           y3="4.22458"
                           yFract="0.50054265"
                           z3="4.21863"
                           zFract="0.18985734"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22497"
                           xFract="0.50058886"
                           y3="4.21397"
                           yFract="0.49928555"
                           z3="6.36995"
                           zFract="0.28667642"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21733"
                           xFract="0.49968365"
                           y3="0.00202"
                           yFract="0.00023934"
                           z3="6.34063"
                           zFract="0.28535689"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20306"
                           xFract="0.49799289"
                           y3="2.11396"
                           yFract="0.25046919"
                           z3="8.69675"
                           zFract="0.39139289"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.31968"
                           xFract="0.74877725"
                           y3="4.21178"
                           yFract="0.49902607"
                           z3="4.20835"
                           zFract="0.18939469"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1332"
                           xFract="0.25274882"
                           y3="0.02508"
                           yFract="0.00297156"
                           z3="8.48439"
                           zFract="0.38183573"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00187"
                           xFract="0.00022156"
                           y3="4.23432"
                           yFract="0.50169668"
                           z3="6.33583"
                           zFract="0.28514086"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.28595"
                           xFract="0.74478081"
                           y3="4.08889"
                           yFract="0.48446564"
                           z3="8.46389"
                           zFract="0.38091314"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28663"
                           xFract="0.74486137"
                           y3="2.07611"
                           yFract="0.2459846"
                           z3="6.34222"
                           zFract="0.28542844"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.17189"
                           xFract="0.25733294"
                           y3="2.09728"
                           yFract="0.24849289"
                           z3="6.38921"
                           zFract="0.2875432"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20863"
                           xFract="0.49865284"
                           y3="2.12142"
                           yFract="0.25135308"
                           z3="4.23105"
                           zFract="0.19041629"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00882"
                           xFract="-0.00104502"
                           y3="2.09081"
                           yFract="0.2477263"
                           z3="6.35071"
                           zFract="0.28581053"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.23935071"
                           y3="-0.04379"
                           yFract="-0.00518839"
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                           zFract="0.2810"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00178555"
                           y3="-0.01968"
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                           xFract="0.0021019"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.42">
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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="0.75627725"
                           y3="6.30048"
                           yFract="0.74650237"
                           z3="9.93337"
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                           y3="6.32146"
                           yFract="0.74898815"
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                           zFract="0.28028668"/>
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                           xFract="-0.00027251"
                           y3="6.34519"
                           yFract="0.75179976"
                           z3="4.17801"
                           zFract="0.18802925"/>
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                           x3="0.08039"
                           xFract="0.00952488"
                           y3="6.33657"
                           yFract="0.75077844"
                           z3="8.45661"
                           zFract="0.38058551"/>
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                           xFract="0.74898578"
                           y3="-0.00742"
                           yFract="-0.00087915"
                           z3="4.21835"
                           zFract="0.18984473"/>
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                           xFract="0.25022986"
                           y3="-0.00604"
                           yFract="-0.00071564"
                           z3="4.20879"
                           zFract="0.18941449"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00186"
                           xFract="0.00022038"
                           y3="-0.02067"
                           yFract="-0.00244905"
                           z3="6.35666"
                           zFract="0.28607831"/>
                     <atom elementType="Ni"
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                           x3="2.11405"
                           xFract="0.25047986"
                           y3="6.33187"
                           yFract="0.75022156"
                           z3="6.3347"
                           zFract="0.28509001"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01648"
                           xFract="0.00195261"
                           y3="2.10131"
                           yFract="0.24897038"
                           z3="8.41419"
                           zFract="0.37867642"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.14965"
                           xFract="0.49166469"
                           y3="6.35605"
                           yFract="0.75308649"
                           z3="8.4003"
                           zFract="0.37805131"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13206"
                           xFract="0.25261374"
                           y3="4.21763"
                           yFract="0.49971919"
                           z3="8.42789"
                           zFract="0.37929298"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00579"
                           xFract="0.00068602"
                           y3="2.08173"
                           yFract="0.24665047"
                           z3="4.25749"
                           zFract="0.19160621"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.2967"
                           xFract="0.7460545"
                           y3="0.06616"
                           yFract="0.00783886"
                           z3="8.4283"
                           zFract="0.37931143"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21456"
                           xFract="0.49935545"
                           y3="6.33144"
                           yFract="0.75017062"
                           z3="4.21712"
                           zFract="0.18978938"/>
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                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11125"
                           xFract="0.2501481"
                           y3="4.2250"
                           yFract="0.50059242"
                           z3="4.22015"
                           zFract="0.18992574"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50047867"
                           y3="4.21183"
                           yFract="0.49903199"
                           z3="6.37255"
                           zFract="0.28679343"/>
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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="0.50034123"
                           y3="0.00311"
                           yFract="0.00036848"
                           z3="6.34482"
                           zFract="0.28554545"/>
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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="a29"
                           x3="4.20042"
                           xFract="0.49768009"
                           y3="2.11404"
                           yFract="0.25047867"
                           z3="8.70023"
                           zFract="0.3915495"/>
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                           id="a30"
                           x3="6.31872"
                           xFract="0.74866351"
                           y3="4.21395"
                           yFract="0.49928318"
                           z3="4.20632"
                           zFract="0.18930333"/>
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                           xFract="0.25232938"
                           y3="0.02778"
                           yFract="0.00329147"
                           z3="8.48624"
                           zFract="0.38191899"/>
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                           xFract="0.00043839"
                           y3="4.23526"
                           yFract="0.50180806"
                           z3="6.33426"
                           zFract="0.28507021"/>
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                           xFract="0.74473578"
                           y3="4.0810"
                           yFract="0.48353081"
                           z3="8.46448"
                           zFract="0.38093969"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           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="0.7442109"
                           y3="2.07639"
                           yFract="0.24601777"
                           z3="6.33987"
                           zFract="0.28532268"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25732346"
                           y3="2.09821"
                           yFract="0.24860308"
                           z3="6.38779"
                           zFract="0.2874793"/>
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                           y3="2.1153"
                           yFract="0.25062796"
                           z3="4.23455"
                           zFract="0.19057381"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00118009"
                           y3="2.08987"
                           yFract="0.24761493"
                           z3="6.35734"
                           zFract="0.28610891"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.23874645"
                           y3="-0.04964"
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                           zFract="0.28098155"/>
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                           xFract="0.0000"
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                     <bond atomRefs2="a20 a73" order="S"/>
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                     <bond atomRefs2="a25 a75" order="S"/>
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                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
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                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
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                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
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                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <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="6.38299"
                           xFract="0.75627844"
                           y3="6.2990"
                           yFract="0.74632701"
                           z3="9.92761"
                           zFract="0.44678713"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.37222"
                           xFract="0.75500237"
                           y3="6.32023"
                           yFract="0.74884242"
                           z3="6.23295"
                           zFract="0.2805108"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00054"
                           xFract="-0.00006398"
                           y3="6.34284"
                           yFract="0.75152133"
                           z3="4.17964"
                           zFract="0.18810261"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.07442"
                           xFract="0.00881754"
                           y3="6.3358"
                           yFract="0.7506872"
                           z3="8.45194"
                           zFract="0.38037534"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32048"
                           xFract="0.74887204"
                           y3="-0.01089"
                           yFract="-0.00129028"
                           z3="4.21846"
                           zFract="0.18984968"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10997"
                           xFract="0.24999645"
                           y3="-0.01116"
                           yFract="-0.00132227"
                           z3="4.20995"
                           zFract="0.1894667"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00353"
                           xFract="0.00041825"
                           y3="-0.02073"
                           yFract="-0.00245616"
                           z3="6.35724"
                           zFract="0.28610441"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11334"
                           xFract="0.25039573"
                           y3="6.33441"
                           yFract="0.75052251"
                           z3="6.33219"
                           zFract="0.28497705"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01291"
                           xFract="0.00152962"
                           y3="2.1019"
                           yFract="0.24904028"
                           z3="8.41381"
                           zFract="0.37865932"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.15423"
                           xFract="0.49220735"
                           y3="6.35453"
                           yFract="0.7529064"
                           z3="8.40474"
                           zFract="0.37825113"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13252"
                           xFract="0.25266825"
                           y3="4.21844"
                           yFract="0.49981517"
                           z3="8.42636"
                           zFract="0.37922412"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00684"
                           xFract="0.00081043"
                           y3="2.0859"
                           yFract="0.24714455"
                           z3="4.25543"
                           zFract="0.1915135"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29915"
                           xFract="0.74634479"
                           y3="0.0640"
                           yFract="0.00758294"
                           z3="8.43416"
                           zFract="0.37957516"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2140"
                           xFract="0.4992891"
                           y3="6.32882"
                           yFract="0.74986019"
                           z3="4.2199"
                           zFract="0.18991449"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11041"
                           xFract="0.25004858"
                           y3="4.22509"
                           yFract="0.50060308"
                           z3="4.21943"
                           zFract="0.18989334"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22496"
                           xFract="0.50058768"
                           y3="4.21312"
                           yFract="0.49918483"
                           z3="6.37161"
                           zFract="0.28675113"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22001"
                           xFract="0.50000118"
                           y3="0.00192"
                           yFract="0.00022749"
                           z3="6.34316"
                           zFract="0.28547075"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20203"
                           xFract="0.49787085"
                           y3="2.11378"
                           yFract="0.25044787"
                           z3="8.69897"
                           zFract="0.3914928"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.31944"
                           xFract="0.74874882"
                           y3="4.21283"
                           yFract="0.49915047"
                           z3="4.20755"
                           zFract="0.18935869"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.13242"
                           xFract="0.2526564"
                           y3="0.02642"
                           yFract="0.00313033"
                           z3="8.48552"
                           zFract="0.38188659"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00243"
                           xFract="0.00028791"
                           y3="4.23501"
                           yFract="0.50177844"
                           z3="6.33535"
                           zFract="0.28511926"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.28605"
                           xFract="0.74479265"
                           y3="4.08595"
                           yFract="0.4841173"
                           z3="8.46507"
                           zFract="0.38096625"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28473"
                           xFract="0.74463626"
                           y3="2.07687"
                           yFract="0.24607464"
                           z3="6.34133"
                           zFract="0.28538839"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.17182"
                           xFract="0.25732464"
                           y3="2.09749"
                           yFract="0.24851777"
                           z3="6.38853"
                           zFract="0.2875126"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20965"
                           xFract="0.4987737"
                           y3="2.11842"
                           yFract="0.25099763"
                           z3="4.23207"
                           zFract="0.1904622"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.00954"
                           xFract="-0.00113033"
                           y3="2.09015"
                           yFract="0.2476481"
                           z3="6.35352"
                           zFract="0.28593699"/>
                     <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="2.01752"
                           xFract="0.23904265"
                           y3="-0.04648"
                           yFract="-0.00550711"
                           z3="6.24365"
                           zFract="0.28099235"/>
                     <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="-0.00169905"
                           y3="-0.0215"
                           yFract="-0.00254739"
                           z3="4.2742"
                           zFract="0.19235824"/>
                     <atom elementType="O"
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                           xFract="0.00195616"
                           y3="-0.0159"
                           yFract="-0.00188389"
                           z3="8.50748"
                           zFract="0.38287489"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.02876"
                           yFract="0.24037441"
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                           y3="2.15435"
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                           yFract="0.2500"
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                           y3="2.03042"
                           yFract="0.24057109"
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                           zFract="0.28267552"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.0000"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75483412"
                           y3="2.05079"
                           yFract="0.2429846"
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                           xFract="0.75571682"
                           y3="2.06025"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="-0.00377251"
                           y3="6.37762"
                           yFract="0.75564218"
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                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.38236"
                           xFract="0.75620379"
                           y3="6.30025"
                           yFract="0.74647512"
                           z3="9.93004"
                           zFract="0.44689649"/>
                     <atom elementType="Ni"
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                           x3="6.37204"
                           xFract="0.75498104"
                           y3="6.31942"
                           yFract="0.74874645"
                           z3="6.23426"
                           zFract="0.28056976"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00017"
                           xFract="-0.00002014"
                           y3="6.34281"
                           yFract="0.75151777"
                           z3="4.18023"
                           zFract="0.18812916"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.07274"
                           xFract="0.00861848"
                           y3="6.33551"
                           yFract="0.75065284"
                           z3="8.45276"
                           zFract="0.38041224"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32086"
                           xFract="0.74891706"
                           y3="-0.01194"
                           yFract="-0.00141469"
                           z3="4.21873"
                           zFract="0.18986184"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10956"
                           xFract="0.24994787"
                           y3="-0.01297"
                           yFract="-0.00153673"
                           z3="4.21082"
                           zFract="0.18950585"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00442"
                           xFract="0.0005237"
                           y3="-0.02114"
                           yFract="-0.00250474"
                           z3="6.3591"
                           zFract="0.28618812"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11283"
                           xFract="0.25033531"
                           y3="6.33479"
                           yFract="0.75056754"
                           z3="6.33245"
                           zFract="0.28498875"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01165"
                           xFract="0.00138033"
                           y3="2.10182"
                           yFract="0.24903081"
                           z3="8.41501"
                           zFract="0.37871332"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.15587"
                           xFract="0.49240166"
                           y3="6.35476"
                           yFract="0.75293365"
                           z3="8.40659"
                           zFract="0.37833438"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13257"
                           xFract="0.25267417"
                           y3="4.21863"
                           yFract="0.49983768"
                           z3="8.42807"
                           zFract="0.37930108"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00638"
                           xFract="0.00075592"
                           y3="2.08551"
                           yFract="0.24709834"
                           z3="4.25611"
                           zFract="0.1915441"/>
                     <atom elementType="Mg"
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                           x3="6.29907"
                           xFract="0.74633531"
                           y3="0.06319"
                           yFract="0.00748697"
                           z3="8.43702"
                           zFract="0.37970387"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21361"
                           xFract="0.49924289"
                           y3="6.32906"
                           yFract="0.74988863"
                           z3="4.22014"
                           zFract="0.18992529"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11035"
                           xFract="0.25004147"
                           y3="4.22564"
                           yFract="0.50066825"
                           z3="4.21966"
                           zFract="0.18990369"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.22563"
                           xFract="0.50066706"
                           y3="4.21331"
                           yFract="0.49920735"
                           z3="6.37248"
                           zFract="0.28679028"/>
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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="4.22034"
                           xFract="0.50004028"
                           y3="0.00096"
                           yFract="0.00011374"
                           z3="6.34425"
                           zFract="0.2855198"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20233"
                           xFract="0.4979064"
                           y3="2.11336"
                           yFract="0.2503981"
                           z3="8.70011"
                           zFract="0.3915441"/>
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                           x3="6.31975"
                           xFract="0.74878555"
                           y3="4.21297"
                           yFract="0.49916706"
                           z3="4.20772"
                           zFract="0.18936634"/>
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                           x3="2.13387"
                           xFract="0.2528282"
                           y3="0.02657"
                           yFract="0.0031481"
                           z3="8.4861"
                           zFract="0.38191269"/>
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                           xFract="0.00024289"
                           y3="4.23545"
                           yFract="0.50183057"
                           z3="6.33577"
                           zFract="0.28513816"/>
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                           x3="6.28651"
                           xFract="0.74484716"
                           y3="4.08702"
                           yFract="0.48424408"
                           z3="8.46668"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74475237"
                           y3="2.07795"
                           yFract="0.24620261"
                           z3="6.34163"
                           zFract="0.28540189"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25731872"
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                           y3="2.11799"
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                           zFract="0.19042034"/>
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                           xFract="0.0000"
                           y3="0.0000"
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                           xFract="0.7500"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.47">
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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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                           x3="6.38061"
                           xFract="0.75599645"
                           y3="6.30361"
                           yFract="0.74687322"
                           z3="9.93292"
                           zFract="0.4470261"/>
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                           xFract="0.75493128"
                           y3="6.31761"
                           yFract="0.74853199"
                           z3="6.23724"
                           zFract="0.28070387"/>
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                           x3="0.00066"
                           xFract="0.0000782"
                           y3="6.34276"
                           yFract="0.75151185"
                           z3="4.18157"
                           zFract="0.18818947"/>
                     <atom elementType="Ni"
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                           x3="0.06894"
                           xFract="0.00816825"
                           y3="6.33487"
                           yFract="0.75057701"
                           z3="8.45466"
                           zFract="0.38049775"/>
                     <atom elementType="Ni"
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                           x3="6.32174"
                           xFract="0.74902133"
                           y3="-0.01431"
                           yFract="-0.0016955"
                           z3="4.21936"
                           zFract="0.18989019"/>
                     <atom elementType="Ni"
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                           x3="2.10863"
                           xFract="0.24983768"
                           y3="-0.01703"
                           yFract="-0.00201777"
                           z3="4.21281"
                           zFract="0.18959541"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00645"
                           xFract="0.00076422"
                           y3="-0.02209"
                           yFract="-0.0026173"
                           z3="6.36338"
                           zFract="0.28638074"/>
                     <atom elementType="Ni"
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                           x3="2.11166"
                           xFract="0.25019668"
                           y3="6.33564"
                           yFract="0.75066825"
                           z3="6.33312"
                           zFract="0.2850189"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0088"
                           xFract="0.00104265"
                           y3="2.10161"
                           yFract="0.24900592"
                           z3="8.41779"
                           zFract="0.37883843"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.1596"
                           xFract="0.4928436"
                           y3="6.35531"
                           yFract="0.75299882"
                           z3="8.41082"
                           zFract="0.37852475"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13267"
                           xFract="0.25268602"
                           y3="4.2191"
                           yFract="0.49989336"
                           z3="8.4320"
                           zFract="0.37947795"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00534"
                           xFract="0.0006327"
                           y3="2.08462"
                           yFract="0.24699289"
                           z3="4.25766"
                           zFract="0.19161386"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29889"
                           xFract="0.74631398"
                           y3="0.06135"
                           yFract="0.00726896"
                           z3="8.44356"
                           zFract="0.3799982"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21274"
                           xFract="0.49913981"
                           y3="6.32961"
                           yFract="0.74995379"
                           z3="4.2207"
                           zFract="0.1899505"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11022"
                           xFract="0.25002607"
                           y3="4.2269"
                           yFract="0.50081754"
                           z3="4.22021"
                           zFract="0.18992844"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22716"
                           xFract="0.50084834"
                           y3="4.21374"
                           yFract="0.49925829"
                           z3="6.37448"
                           zFract="0.28688029"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="4.22113"
                           xFract="0.50013389"
                           y3="-0.00123"
                           yFract="-0.00014573"
                           z3="6.34679"
                           zFract="0.28563411"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.20302"
                           xFract="0.49798815"
                           y3="2.1124"
                           yFract="0.25028436"
                           z3="8.70274"
                           zFract="0.39166247"/>
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                           id="a30"
                           x3="6.32044"
                           xFract="0.7488673"
                           y3="4.21329"
                           yFract="0.49920498"
                           z3="4.2081"
                           zFract="0.18938344"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.13718"
                           xFract="0.25322038"
                           y3="0.02691"
                           yFract="0.00318839"
                           z3="8.48747"
                           zFract="0.38197435"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0012"
                           xFract="0.00014218"
                           y3="4.23646"
                           yFract="0.50195024"
                           z3="6.33672"
                           zFract="0.28518092"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.28756"
                           xFract="0.74497156"
                           y3="4.08944"
                           yFract="0.48453081"
                           z3="8.47038"
                           zFract="0.38120522"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28793"
                           xFract="0.7450154"
                           y3="2.08041"
                           yFract="0.24649408"
                           z3="6.3423"
                           zFract="0.28543204"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
                           x3="2.17165"
                           xFract="0.2573045"
                           y3="2.09634"
                           yFract="0.24838152"
                           z3="6.38825"
                           zFract="0.2875"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21026"
                           xFract="0.49884597"
                           y3="2.11697"
                           yFract="0.25082583"
                           z3="4.22903"
                           zFract="0.19032538"/>
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                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.01075"
                           xFract="-0.0012737"
                           y3="2.08874"
                           yFract="0.24748104"
                           z3="6.35265"
                           zFract="0.28589784"/>
                     <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="2.01604"
                           xFract="0.2388673"
                           y3="-0.04679"
                           yFract="-0.00554384"
                           z3="6.24392"
                           zFract="0.2810045"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00162204"
                           y3="-0.01943"
                           yFract="-0.00230213"
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                           zFract="0.19233483"/>
                     <atom elementType="O"
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                           xFract="0.00223578"
                           y3="-0.01612"
                           yFract="-0.00190995"
                           z3="8.50848"
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                     <atom elementType="O"
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                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
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                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</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="6.37761"
                           xFract="0.755641"
                           y3="6.30959"
                           yFract="0.74758175"
                           z3="9.93848"
                           zFract="0.44727633"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.37179"
                           xFract="0.75495142"
                           y3="6.31902"
                           yFract="0.74869905"
                           z3="6.23671"
                           zFract="0.28068002"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00013"
                           xFract="0.0000154"
                           y3="6.34306"
                           yFract="0.75154739"
                           z3="4.1822"
                           zFract="0.18821782"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.06993"
                           xFract="0.00828555"
                           y3="6.33522"
                           yFract="0.75061848"
                           z3="8.45955"
                           zFract="0.38071782"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32241"
                           xFract="0.74910071"
                           y3="-0.01279"
                           yFract="-0.0015154"
                           z3="4.22107"
                           zFract="0.18996715"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10854"
                           xFract="0.24982701"
                           y3="-0.01462"
                           yFract="-0.00173223"
                           z3="4.21388"
                           zFract="0.18964356"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00493"
                           xFract="0.00058412"
                           y3="-0.02127"
                           yFract="-0.00252014"
                           z3="6.3669"
                           zFract="0.28653915"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11096"
                           xFract="0.25011374"
                           y3="6.33412"
                           yFract="0.75048815"
                           z3="6.33755"
                           zFract="0.28521827"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00988"
                           xFract="0.00117062"
                           y3="2.10064"
                           yFract="0.248891"
                           z3="8.41968"
                           zFract="0.37892349"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.15916"
                           xFract="0.49279147"
                           y3="6.3557"
                           yFract="0.75304502"
                           z3="8.41228"
                           zFract="0.37859046"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13243"
                           xFract="0.25265758"
                           y3="4.21983"
                           yFract="0.49997986"
                           z3="8.43538"
                           zFract="0.37963006"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00492"
                           xFract="0.00058294"
                           y3="2.08296"
                           yFract="0.24679621"
                           z3="4.25855"
                           zFract="0.19165392"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29881"
                           xFract="0.7463045"
                           y3="0.06129"
                           yFract="0.00726185"
                           z3="8.4472"
                           zFract="0.38016202"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21275"
                           xFract="0.499141"
                           y3="6.33084"
                           yFract="0.75009953"
                           z3="4.22064"
                           zFract="0.18994779"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11025"
                           xFract="0.25002962"
                           y3="4.22752"
                           yFract="0.500891"
                           z3="4.22163"
                           zFract="0.18999235"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22683"
                           xFract="0.50080924"
                           y3="4.21304"
                           yFract="0.49917536"
                           z3="6.37677"
                           zFract="0.28698335"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22339"
                           xFract="0.50040166"
                           y3="-0.00039"
                           yFract="-0.00004621"
                           z3="6.34869"
                           zFract="0.28571962"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20366"
                           xFract="0.49806398"
                           y3="2.11175"
                           yFract="0.25020735"
                           z3="8.70591"
                           zFract="0.39180513"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.32015"
                           xFract="0.74883294"
                           y3="4.21369"
                           yFract="0.49925237"
                           z3="4.20719"
                           zFract="0.18934248"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.13848"
                           xFract="0.25337441"
                           y3="0.02665"
                           yFract="0.00315758"
                           z3="8.49069"
                           zFract="0.38211926"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0033"
                           xFract="0.000391"
                           y3="4.23678"
                           yFract="0.50198815"
                           z3="6.33721"
                           zFract="0.28520297"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.28777"
                           xFract="0.74499645"
                           y3="4.08936"
                           yFract="0.48452133"
                           z3="8.47421"
                           zFract="0.38137759"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28722"
                           xFract="0.74493128"
                           y3="2.08091"
                           yFract="0.24655332"
                           z3="6.34235"
                           zFract="0.28543429"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.17187"
                           xFract="0.25733057"
                           y3="2.09647"
                           yFract="0.24839692"
                           z3="6.38767"
                           zFract="0.2874739"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21065"
                           xFract="0.49889218"
                           y3="2.11499"
                           yFract="0.25059123"
                           z3="4.22966"
                           zFract="0.19035374"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.01175"
                           xFract="-0.00139218"
                           y3="2.08804"
                           yFract="0.2473981"
                           z3="6.35673"
                           zFract="0.28608146"/>
                     <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="2.01588"
                           xFract="0.23884834"
                           y3="-0.04829"
                           yFract="-0.00572156"
                           z3="6.24508"
                           zFract="0.28105671"/>
                     <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="-0.01278"
                           xFract="-0.00151422"
                           y3="-0.02129"
                           yFract="-0.00252251"
                           z3="4.27526"
                           zFract="0.19240594"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01918"
                           xFract="0.00227251"
                           y3="-0.01651"
                           yFract="-0.00195616"
                           z3="8.51226"
                           zFract="0.38309001"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2451564"
                           y3="2.0233"
                           yFract="0.23972749"
                           z3="4.24524"
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                           xFract="0.24601777"
                           y3="2.15045"
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                           z3="8.53143"
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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="0.50187204"
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                           yFract="0.24011374"
                           z3="6.28302"
                           zFract="0.28276418"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.0000"
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                           xFract="0.49797986"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75495735"
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                           yFract="0.24229621"
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                           xFract="0.75548578"
                           y3="2.06009"
                           yFract="0.24408649"
                           z3="8.57026"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="-0.00389336"
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                           yFract="0.75588152"
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                           zFract="0.28980108"/>
                     <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="2.12279"
                           xFract="0.2515154"
                           y3="4.25831"
                           yFract="0.5045391"
                           z3="6.3451"
                           zFract="0.28555806"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           yFract="0.49940403"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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               <molecule id="calculation.position.50">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.10058"
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                           y3="6.35573"
                           yFract="0.75304858"
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                           y3="0.0000"
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                           z3="0.0000"
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                           xFract="0.7500"
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                           y3="0.06131"
                           yFract="0.00726422"
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                           y3="0.0000"
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                           y3="0.0000"
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                           y3="2.1117"
                           yFract="0.25020142"
                           z3="8.70616"
                           zFract="0.39181638"/>
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                           y3="4.21372"
                           yFract="0.49925592"
                           z3="4.20714"
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                           y3="0.02663"
                           yFract="0.00315521"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
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               <molecule id="calculation.position.52">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="6.37574"
                           xFract="0.75541943"
                           y3="6.31352"
                           yFract="0.74804739"
                           z3="9.94905"
                           zFract="0.44775203"/>
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                           xFract="0.75497156"
                           y3="6.32003"
                           yFract="0.74881872"
                           z3="6.23621"
                           zFract="0.28065752"/>
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                           x3="-0.00029"
                           xFract="-0.00003436"
                           y3="6.34329"
                           yFract="0.75157464"
                           z3="4.18267"
                           zFract="0.18823897"/>
                     <atom elementType="Ni"
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                           x3="0.0708"
                           xFract="0.00838863"
                           y3="6.33538"
                           yFract="0.75063744"
                           z3="8.46359"
                           zFract="0.38089964"/>
                     <atom elementType="Ni"
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                           x3="6.32284"
                           xFract="0.74915166"
                           y3="-0.01157"
                           yFract="-0.00137085"
                           z3="4.22236"
                           zFract="0.1900252"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10855"
                           xFract="0.2498282"
                           y3="-0.01291"
                           yFract="-0.00152962"
                           z3="4.21473"
                           zFract="0.18968182"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00402"
                           xFract="0.0004763"
                           y3="-0.02078"
                           yFract="-0.00246209"
                           z3="6.36954"
                           zFract="0.28665797"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11045"
                           xFract="0.25005332"
                           y3="6.3331"
                           yFract="0.7503673"
                           z3="6.34092"
                           zFract="0.28536994"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01088"
                           xFract="0.0012891"
                           y3="2.09999"
                           yFract="0.24881398"
                           z3="8.42126"
                           zFract="0.3789946"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.15878"
                           xFract="0.49274645"
                           y3="6.35601"
                           yFract="0.75308175"
                           z3="8.41347"
                           zFract="0.37864401"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1322"
                           xFract="0.25263033"
                           y3="4.22023"
                           yFract="0.50002725"
                           z3="8.43792"
                           zFract="0.37974437"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00461"
                           xFract="0.00054621"
                           y3="2.08172"
                           yFract="0.24664929"
                           z3="4.25926"
                           zFract="0.19168587"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29874"
                           xFract="0.74629621"
                           y3="0.06148"
                           yFract="0.00728436"
                           z3="8.45012"
                           zFract="0.38029343"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21275"
                           xFract="0.499141"
                           y3="6.33186"
                           yFract="0.75022038"
                           z3="4.22072"
                           zFract="0.1899514"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11032"
                           xFract="0.25003791"
                           y3="4.22797"
                           yFract="0.50094431"
                           z3="4.22266"
                           zFract="0.1900387"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22665"
                           xFract="0.50078791"
                           y3="4.21245"
                           yFract="0.49910545"
                           z3="6.37859"
                           zFract="0.28706526"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22508"
                           xFract="0.5006019"
                           y3="0.00022"
                           yFract="0.00002607"
                           z3="6.35016"
                           zFract="0.28578578"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20418"
                           xFract="0.49812559"
                           y3="2.11128"
                           yFract="0.25015166"
                           z3="8.70841"
                           zFract="0.39191764"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.31989"
                           xFract="0.74880213"
                           y3="4.2140"
                           yFract="0.4992891"
                           z3="4.20667"
                           zFract="0.18931908"/>
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                           id="a31"
                           x3="2.13941"
                           xFract="0.2534846"
                           y3="0.0265"
                           yFract="0.00313981"
                           z3="8.49335"
                           zFract="0.38223897"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0048"
                           xFract="0.00056872"
                           y3="4.23698"
                           yFract="0.50201185"
                           z3="6.33776"
                           zFract="0.28522772"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.28807"
                           xFract="0.74503199"
                           y3="4.08936"
                           yFract="0.48452133"
                           z3="8.47732"
                           zFract="0.38151755"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28661"
                           xFract="0.744859"
                           y3="2.08132"
                           yFract="0.2466019"
                           z3="6.3426"
                           zFract="0.28544554"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.17212"
                           xFract="0.25736019"
                           y3="2.09653"
                           yFract="0.24840403"
                           z3="6.3874"
                           zFract="0.28746175"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21093"
                           xFract="0.49892536"
                           y3="2.11354"
                           yFract="0.25041943"
                           z3="4.23037"
                           zFract="0.19038569"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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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                           xFract="-0.00148104"
                           y3="2.08746"
                           yFract="0.24732938"
                           z3="6.35984"
                           zFract="0.28622142"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.01582"
                           xFract="0.23884123"
                           y3="-0.04942"
                           yFract="-0.00585545"
                           z3="6.2461"
                           zFract="0.28110261"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00144194"
                           y3="-0.02272"
                           yFract="-0.00269194"
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                           zFract="0.1924676"/>
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                           x3="0.01929"
                           xFract="0.00228555"
                           y3="-0.01684"
                           yFract="-0.00199526"
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                           zFract="0.38323537"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2450936"
                           y3="2.02044"
                           yFract="0.23938863"
                           z3="4.24556"
                           zFract="0.19106931"/>
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                           xFract="0.24612559"
                           y3="2.14945"
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                           z3="8.53166"
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                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</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="6.37259"
                           xFract="0.75504621"
                           y3="6.31985"
                           yFract="0.74879739"
                           z3="9.96458"
                           zFract="0.44845095"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.37221"
                           xFract="0.75500118"
                           y3="6.32127"
                           yFract="0.74896564"
                           z3="6.2356"
                           zFract="0.28063006"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00086"
                           xFract="-0.0001019"
                           y3="6.34361"
                           yFract="0.75161256"
                           z3="4.18344"
                           zFract="0.18827363"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.07198"
                           xFract="0.00852844"
                           y3="6.3355"
                           yFract="0.75065166"
                           z3="8.4700"
                           zFract="0.38118812"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32344"
                           xFract="0.74922275"
                           y3="-0.00995"
                           yFract="-0.00117891"
                           z3="4.2243"
                           zFract="0.19011251"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10861"
                           xFract="0.24983531"
                           y3="-0.01095"
                           yFract="-0.00129739"
                           z3="4.21618"
                           zFract="0.18974707"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00306"
                           xFract="0.00036256"
                           y3="-0.02027"
                           yFract="-0.00240166"
                           z3="6.37368"
                           zFract="0.28684428"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10966"
                           xFract="0.24995972"
                           y3="6.33188"
                           yFract="0.75022275"
                           z3="6.34586"
                           zFract="0.28559226"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01232"
                           xFract="0.00145972"
                           y3="2.09911"
                           yFract="0.24870972"
                           z3="8.42394"
                           zFract="0.37911521"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.15839"
                           xFract="0.49270024"
                           y3="6.35655"
                           yFract="0.75314573"
                           z3="8.41561"
                           zFract="0.37874032"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13181"
                           xFract="0.25258412"
                           y3="4.22068"
                           yFract="0.50008057"
                           z3="8.44182"
                           zFract="0.37991989"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0041"
                           xFract="0.00048578"
                           y3="2.07989"
                           yFract="0.24643246"
                           z3="4.26044"
                           zFract="0.19173897"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29864"
                           xFract="0.74628436"
                           y3="0.0620"
                           yFract="0.00734597"
                           z3="8.45498"
                           zFract="0.38051215"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21269"
                           xFract="0.49913389"
                           y3="6.33343"
                           yFract="0.7504064"
                           z3="4.22103"
                           zFract="0.18996535"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11048"
                           xFract="0.25005687"
                           y3="4.2287"
                           yFract="0.50103081"
                           z3="4.22414"
                           zFract="0.19010531"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22662"
                           xFract="0.50078436"
                           y3="4.21158"
                           yFract="0.49900237"
                           z3="6.38152"
                           zFract="0.28719712"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22757"
                           xFract="0.50089692"
                           y3="0.00091"
                           yFract="0.00010782"
                           z3="6.35257"
                           zFract="0.28589424"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20504"
                           xFract="0.49822749"
                           y3="2.11056"
                           yFract="0.25006635"
                           z3="8.71232"
                           zFract="0.39209361"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.31952"
                           xFract="0.74875829"
                           y3="4.21448"
                           yFract="0.49934597"
                           z3="4.20614"
                           zFract="0.18929523"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.14093"
                           xFract="0.25366469"
                           y3="0.02634"
                           yFract="0.00312085"
                           z3="8.49754"
                           zFract="0.38242754"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00678"
                           xFract="0.00080332"
                           y3="4.23728"
                           yFract="0.50204739"
                           z3="6.33886"
                           zFract="0.28527723"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.28877"
                           xFract="0.74511493"
                           y3="4.08963"
                           yFract="0.48455332"
                           z3="8.48238"
                           zFract="0.38174527"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28583"
                           xFract="0.74476659"
                           y3="2.0821"
                           yFract="0.24669431"
                           z3="6.34329"
                           zFract="0.2854766"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.17257"
                           xFract="0.25741351"
                           y3="2.0965"
                           yFract="0.24840047"
                           z3="6.38725"
                           zFract="0.287455"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21134"
                           xFract="0.49897393"
                           y3="2.11145"
                           yFract="0.2501718"
                           z3="4.23154"
                           zFract="0.19043834"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.01361"
                           xFract="-0.00161256"
                           y3="2.08653"
                           yFract="0.24721919"
                           z3="6.36431"
                           zFract="0.28642259"/>
                     <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="2.01579"
                           xFract="0.23883768"
                           y3="-0.05104"
                           yFract="-0.00604739"
                           z3="6.24779"
                           zFract="0.28117867"/>
                     <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="-0.01134"
                           xFract="-0.0013436"
                           y3="-0.02471"
                           yFract="-0.00292773"
                           z3="4.27884"
                           zFract="0.19256706"/>
                     <atom elementType="O"
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                           x3="0.01941"
                           xFract="0.00229976"
                           y3="-0.01729"
                           yFract="-0.00204858"
                           z3="8.5207"
                           zFract="0.38346985"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24500355"
                           y3="2.01634"
                           yFract="0.23890284"
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                           xFract="0.24630687"
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                           yFract="0.25450355"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           y3="2.02133"
                           yFract="0.23949408"
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                           yFract="0.0000"
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                           xFract="0.2500"
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                           xFract="0.25107583"
                           y3="4.25855"
                           yFract="0.50456754"
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                           xFract="0.0000"
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                           xFract="0.24758057"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.55">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="9.97314"
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                           yFract="0.75162796"
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                           xFract="0.0085782"
                           y3="6.33524"
                           yFract="0.75062085"
                           z3="8.47464"
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                           y3="-0.01119"
                           yFract="-0.00132583"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="-0.00243009"
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                     <atom elementType="Ni"
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                           y3="6.33189"
                           yFract="0.75022393"
                           z3="6.34856"
                           zFract="0.28571377"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                     <atom elementType="Mg"
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                           x3="0.01306"
                           xFract="0.00154739"
                           y3="2.09885"
                           yFract="0.24867891"
                           z3="8.42626"
                           zFract="0.37921962"/>
                     <atom elementType="Mg"
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                           x3="4.15858"
                           xFract="0.49272275"
                           y3="6.35703"
                           yFract="0.75320261"
                           z3="8.41773"
                           zFract="0.37883573"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.25254147"
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                           yFract="0.50007227"
                           z3="8.44438"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           y3="2.07887"
                           yFract="0.24631161"
                           z3="4.26144"
                           zFract="0.19178398"/>
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                           xFract="0.74627962"
                           y3="0.06282"
                           yFract="0.00744313"
                           z3="8.45907"
                           zFract="0.38069622"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="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="0.49910782"
                           y3="6.33446"
                           yFract="0.75052844"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.50109479"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="4.2200"
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                           y3="4.21107"
                           yFract="0.49894194"
                           z3="6.38373"
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                           y3="6.3300"
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                           zFract="0.0000"/>
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                           y3="0.00076"
                           yFract="0.00009005"
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                           zFract="0.2859802"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49831043"
                           y3="2.11003"
                           yFract="0.25000355"
                           z3="8.71505"
                           zFract="0.39221647"/>
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                           xFract="0.74874171"
                           y3="4.21477"
                           yFract="0.49938033"
                           z3="4.20646"
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                           y3="0.0264"
                           yFract="0.00312796"
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                           y3="4.23749"
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                           xFract="0.0000"
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                           z3="0.0000"
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                     <bond atomRefs2="a37 a49" order="S"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
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                     <bond atomRefs2="a41 a59" order="S"/>
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</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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                           x3="6.36234"
                           xFract="0.75383175"
                           y3="6.33789"
                           yFract="0.75093483"
                           z3="9.9990"
                           zFract="0.4500"/>
                     <atom elementType="Ni"
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                           x3="6.37295"
                           xFract="0.75508886"
                           y3="6.32086"
                           yFract="0.74891706"
                           z3="6.23701"
                           zFract="0.28069352"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00121"
                           xFract="-0.00014336"
                           y3="6.34384"
                           yFract="0.75163981"
                           z3="4.18596"
                           zFract="0.18838704"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.07254"
                           xFract="0.00859479"
                           y3="6.33428"
                           yFract="0.75050711"
                           z3="8.48757"
                           zFract="0.38197885"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3243"
                           xFract="0.74932464"
                           y3="-0.0093"
                           yFract="-0.0011019"
                           z3="4.22827"
                           zFract="0.19029118"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10902"
                           xFract="0.24988389"
                           y3="-0.0139"
                           yFract="-0.00164692"
                           z3="4.22137"
                           zFract="0.18998065"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00522"
                           xFract="0.00061848"
                           y3="-0.02179"
                           yFract="-0.00258175"
                           z3="6.38485"
                           zFract="0.28734698"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10779"
                           xFract="0.24973815"
                           y3="6.33274"
                           yFract="0.75032464"
                           z3="6.35472"
                           zFract="0.285991"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01435"
                           xFract="0.00170024"
                           y3="2.09855"
                           yFract="0.24864336"
                           z3="8.43325"
                           zFract="0.3795342"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.16009"
                           xFract="0.49290166"
                           y3="6.35855"
                           yFract="0.7533827"
                           z3="8.4251"
                           zFract="0.37916742"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13058"
                           xFract="0.25243839"
                           y3="4.22002"
                           yFract="0.50000237"
                           z3="8.45095"
                           zFract="0.38033078"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00261"
                           xFract="0.00030924"
                           y3="2.07661"
                           yFract="0.24604384"
                           z3="4.26453"
                           zFract="0.19192304"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29873"
                           xFract="0.74629502"
                           y3="0.06488"
                           yFract="0.0076872"
                           z3="8.47177"
                           zFract="0.38126778"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21163"
                           xFract="0.49900829"
                           y3="6.33682"
                           yFract="0.75080806"
                           z3="4.22433"
                           zFract="0.19011386"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11139"
                           xFract="0.25016469"
                           y3="4.23068"
                           yFract="0.5012654"
                           z3="4.22652"
                           zFract="0.19021242"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22928"
                           xFract="0.50109953"
                           y3="4.20998"
                           yFract="0.4988128"
                           z3="6.39025"
                           zFract="0.28759001"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.23222"
                           xFract="0.50144787"
                           y3="-0.00047"
                           yFract="-0.00005569"
                           z3="6.36023"
                           zFract="0.28623897"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20786"
                           xFract="0.49856161"
                           y3="2.10856"
                           yFract="0.24982938"
                           z3="8.72247"
                           zFract="0.39255041"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.3192"
                           xFract="0.74872038"
                           y3="4.2154"
                           yFract="0.49945498"
                           z3="4.20833"
                           zFract="0.18939379"/>
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                           id="a31"
                           x3="2.14582"
                           xFract="0.25424408"
                           y3="0.02667"
                           yFract="0.00315995"
                           z3="8.50903"
                           zFract="0.38294464"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00767"
                           xFract="0.00090877"
                           y3="4.23801"
                           yFract="0.50213389"
                           z3="6.34463"
                           zFract="0.2855369"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.29337"
                           xFract="0.74565995"
                           y3="4.0937"
                           yFract="0.48503555"
                           z3="8.49786"
                           zFract="0.38244194"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28595"
                           xFract="0.74478081"
                           y3="2.08564"
                           yFract="0.24711374"
                           z3="6.34909"
                           zFract="0.28573762"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.17446"
                           xFract="0.25763744"
                           y3="2.09508"
                           yFract="0.24823223"
                           z3="6.3900"
                           zFract="0.28757876"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21201"
                           xFract="0.49905332"
                           y3="2.10817"
                           yFract="0.24978318"
                           z3="4.23497"
                           zFract="0.19059271"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.01566"
                           xFract="-0.00185545"
                           y3="2.08383"
                           yFract="0.24689929"
                           z3="6.3713"
                           zFract="0.28673717"/>
                     <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="2.01671"
                           xFract="0.23894668"
                           y3="-0.0533"
                           yFract="-0.00631517"
                           z3="6.25345"
                           zFract="0.28143339"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00127488"
                           y3="-0.0268"
                           yFract="-0.00317536"
                           z3="4.28508"
                           zFract="0.19284788"/>
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                           xFract="0.0022891"
                           y3="-0.01774"
                           yFract="-0.0021019"
                           z3="8.53608"
                           zFract="0.38416202"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24488981"
                           y3="2.01059"
                           yFract="0.23822156"
                           z3="4.24935"
                           zFract="0.19123987"/>
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                           x3="2.08411"
                           xFract="0.24693246"
                           y3="2.14568"
                           yFract="0.25422749"
                           z3="8.53315"
                           zFract="0.38403015"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.24082"
                           xFract="0.50246682"
                           y3="2.01442"
                           yFract="0.23867536"
                           z3="6.28762"
                           zFract="0.2829712"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.76105213"
                           y3="-0.07178"
                           yFract="-0.00850474"
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                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</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="6.35638"
                           xFract="0.75312559"
                           y3="6.34697"
                           yFract="0.75201066"
                           z3="10.01985"
                           zFract="0.45093834"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.37349"
                           xFract="0.75515284"
                           y3="6.31901"
                           yFract="0.74869787"
                           z3="6.24098"
                           zFract="0.28087219"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00064"
                           xFract="-0.00007583"
                           y3="6.3434"
                           yFract="0.75158768"
                           z3="4.18772"
                           zFract="0.18846625"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.07063"
                           xFract="0.00836848"
                           y3="6.33311"
                           yFract="0.75036848"
                           z3="8.49712"
                           zFract="0.38240864"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32428"
                           xFract="0.74932227"
                           y3="-0.01141"
                           yFract="-0.0013519"
                           z3="4.22954"
                           zFract="0.19034833"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10907"
                           xFract="0.24988981"
                           y3="-0.01966"
                           yFract="-0.00232938"
                           z3="4.2249"
                           zFract="0.19013951"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00782"
                           xFract="0.00092654"
                           y3="-0.02386"
                           yFract="-0.00282701"
                           z3="6.39113"
                           zFract="0.28762961"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10716"
                           xFract="0.24966351"
                           y3="6.33485"
                           yFract="0.75057464"
                           z3="6.35665"
                           zFract="0.28607786"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01378"
                           xFract="0.0016327"
                           y3="2.09914"
                           yFract="0.24871327"
                           z3="8.43935"
                           zFract="0.37980873"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.16308"
                           xFract="0.49325592"
                           y3="6.3600"
                           yFract="0.7535545"
                           z3="8.43357"
                           zFract="0.3795486"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13027"
                           xFract="0.25240166"
                           y3="4.21887"
                           yFract="0.49986611"
                           z3="8.45453"
                           zFract="0.3804919"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00214"
                           xFract="0.00025355"
                           y3="2.07622"
                           yFract="0.24599763"
                           z3="4.26737"
                           zFract="0.19205086"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29935"
                           xFract="0.74636848"
                           y3="0.06579"
                           yFract="0.00779502"
                           z3="8.48362"
                           zFract="0.38180108"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21065"
                           xFract="0.49889218"
                           y3="6.33743"
                           yFract="0.75088033"
                           z3="4.22794"
                           zFract="0.19027633"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11203"
                           xFract="0.25024052"
                           y3="4.23147"
                           yFract="0.501359"
                           z3="4.22704"
                           zFract="0.19023582"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23197"
                           xFract="0.50141825"
                           y3="4.20988"
                           yFract="0.49880095"
                           z3="6.39585"
                           zFract="0.28784203"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.23337"
                           xFract="0.50158412"
                           y3="-0.00286"
                           yFract="-0.00033886"
                           z3="6.36535"
                           zFract="0.2864694"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2098"
                           xFract="0.49879147"
                           y3="2.10745"
                           yFract="0.24969787"
                           z3="8.7275"
                           zFract="0.39277678"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.3195"
                           xFract="0.74875592"
                           y3="4.21548"
                           yFract="0.49946445"
                           z3="4.2116"
                           zFract="0.18954095"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.14903"
                           xFract="0.25462441"
                           y3="0.02704"
                           yFract="0.00320379"
                           z3="8.51555"
                           zFract="0.38323807"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00567"
                           xFract="0.0006718"
                           y3="4.23828"
                           yFract="0.50216588"
                           z3="6.34957"
                           zFract="0.28575923"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.2973"
                           xFract="0.74612559"
                           y3="4.09818"
                           yFract="0.48556635"
                           z3="8.50741"
                           zFract="0.38287174"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.2877"
                           xFract="0.74498815"
                           y3="2.08786"
                           yFract="0.24737678"
                           z3="6.35514"
                           zFract="0.2860099"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.17575"
                           xFract="0.25779028"
                           y3="2.09378"
                           yFract="0.2480782"
                           z3="6.39342"
                           zFract="0.28773267"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2119"
                           xFract="0.49904028"
                           y3="2.1081"
                           yFract="0.24977488"
                           z3="4.23656"
                           zFract="0.19066427"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.01597"
                           xFract="-0.00189218"
                           y3="2.08234"
                           yFract="0.24672275"
                           z3="6.37245"
                           zFract="0.28678893"/>
                     <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="2.01847"
                           xFract="0.23915521"
                           y3="-0.05294"
                           yFract="-0.00627251"
                           z3="6.25731"
                           zFract="0.28160711"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.01149"
                           xFract="-0.00136137"
                           y3="-0.02597"
                           yFract="-0.00307701"
                           z3="4.28839"
                           zFract="0.19299685"/>
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                           x3="0.01957"
                           xFract="0.00231872"
                           y3="-0.01714"
                           yFract="-0.00203081"
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                           zFract="0.38456436"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
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                           yFract="0.2383436"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.60">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75257346"
                           y3="6.35363"
                           yFract="0.75279976"
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                           xFract="0.75520972"
                           y3="6.31791"
                           yFract="0.74856754"
                           z3="6.24449"
                           zFract="0.28103015"/>
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                           x3="-0.00021"
                           xFract="-0.00002488"
                           y3="6.3430"
                           yFract="0.75154028"
                           z3="4.1890"
                           zFract="0.18852385"/>
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                           x3="0.06916"
                           xFract="0.00819431"
                           y3="6.3324"
                           yFract="0.75028436"
                           z3="8.5038"
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                           x3="6.32411"
                           xFract="0.74930213"
                           y3="-0.01287"
                           yFract="-0.00152488"
                           z3="4.23038"
                           zFract="0.19038614"/>
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                           xFract="0.24989218"
                           y3="-0.02336"
                           yFract="-0.00276777"
                           z3="4.22735"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00926"
                           xFract="0.00109716"
                           y3="-0.02531"
                           yFract="-0.00299882"
                           z3="6.39552"
                           zFract="0.28782718"/>
                     <atom elementType="Ni"
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                           x3="2.10691"
                           xFract="0.24963389"
                           y3="6.33619"
                           yFract="0.75073341"
                           z3="6.35793"
                           zFract="0.28613546"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01323"
                           xFract="0.00156754"
                           y3="2.09957"
                           yFract="0.24876422"
                           z3="8.44359"
                           zFract="0.37999955"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.16521"
                           xFract="0.49350829"
                           y3="6.3610"
                           yFract="0.75367299"
                           z3="8.44002"
                           zFract="0.37983888"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13022"
                           xFract="0.25239573"
                           y3="4.21816"
                           yFract="0.49978199"
                           z3="8.4565"
                           zFract="0.38058056"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00203"
                           xFract="0.00024052"
                           y3="2.07629"
                           yFract="0.24600592"
                           z3="4.26944"
                           zFract="0.19214401"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29999"
                           xFract="0.74644431"
                           y3="0.06607"
                           yFract="0.0078282"
                           z3="8.49199"
                           zFract="0.38217777"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21003"
                           xFract="0.49881872"
                           y3="6.3375"
                           yFract="0.75088863"
                           z3="4.23078"
                           zFract="0.19040414"/>
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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="4.2318"
                           yFract="0.5013981"
                           z3="4.22742"
                           zFract="0.19025293"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.50163389"
                           y3="4.20999"
                           yFract="0.49881398"
                           z3="6.39999"
                           zFract="0.28802835"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5016564"
                           y3="-0.00437"
                           yFract="-0.00051777"
                           z3="6.36907"
                           zFract="0.28663681"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21122"
                           xFract="0.49895972"
                           y3="2.10668"
                           yFract="0.24960664"
                           z3="8.73082"
                           zFract="0.39292619"/>
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                           x3="6.31975"
                           xFract="0.74878555"
                           y3="4.21537"
                           yFract="0.49945142"
                           z3="4.21409"
                           zFract="0.18965302"/>
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                           xFract="0.2548827"
                           y3="0.02717"
                           yFract="0.00321919"
                           z3="8.52026"
                           zFract="0.38345005"/>
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                           xFract="0.00049645"
                           y3="4.23838"
                           yFract="0.50217773"
                           z3="6.35326"
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                           xFract="0.74646209"
                           y3="4.10154"
                           yFract="0.48596445"
                           z3="8.51413"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.08911"
                           yFract="0.24752488"
                           z3="6.3599"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25789336"
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                           yFract="0.24797867"
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                           zFract="0.28785194"/>
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                           y3="2.10832"
                           yFract="0.24980095"
                           z3="4.23771"
                           zFract="0.19071602"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a25 a65" order="S"/>
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                     <bond atomRefs2="a26 a76" order="S"/>
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                     <bond atomRefs2="a32 a67" order="S"/>
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                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
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                     <bond atomRefs2="a35 a66" order="S"/>
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                     <bond atomRefs2="a36 a60" order="S"/>
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                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.34931"
                           xFract="0.75228791"
                           y3="6.35632"
                           yFract="0.75311848"
                           z3="10.03557"
                           zFract="0.45164581"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.37455"
                           xFract="0.75527844"
                           y3="6.31932"
                           yFract="0.7487346"
                           z3="6.24772"
                           zFract="0.28117552"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00031"
                           xFract="-0.00003673"
                           y3="6.34279"
                           yFract="0.7515154"
                           z3="4.18979"
                           zFract="0.18855941"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.06946"
                           xFract="0.00822986"
                           y3="6.33297"
                           yFract="0.7503519"
                           z3="8.50691"
                           zFract="0.38284923"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32343"
                           xFract="0.74922156"
                           y3="-0.01214"
                           yFract="-0.00143839"
                           z3="4.23121"
                           zFract="0.19042349"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10922"
                           xFract="0.24990758"
                           y3="-0.02116"
                           yFract="-0.00250711"
                           z3="4.22815"
                           zFract="0.19028578"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00774"
                           xFract="0.00091706"
                           y3="-0.02529"
                           yFract="-0.00299645"
                           z3="6.39751"
                           zFract="0.28791674"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10752"
                           xFract="0.24970616"
                           y3="6.33538"
                           yFract="0.75063744"
                           z3="6.35992"
                           zFract="0.28622502"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01333"
                           xFract="0.00157938"
                           y3="2.09944"
                           yFract="0.24874882"
                           z3="8.44513"
                           zFract="0.38006886"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.16532"
                           xFract="0.49352133"
                           y3="6.36128"
                           yFract="0.75370616"
                           z3="8.44403"
                           zFract="0.38001935"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13085"
                           xFract="0.25247038"
                           y3="4.21841"
                           yFract="0.49981161"
                           z3="8.45585"
                           zFract="0.38055131"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00285"
                           xFract="0.00033768"
                           y3="2.0771"
                           yFract="0.2461019"
                           z3="4.27047"
                           zFract="0.19219037"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30083"
                           xFract="0.74654384"
                           y3="0.06503"
                           yFract="0.00770498"
                           z3="8.49539"
                           zFract="0.38233078"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2104"
                           xFract="0.49886256"
                           y3="6.3366"
                           yFract="0.75078199"
                           z3="4.23273"
                           zFract="0.1904919"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11246"
                           xFract="0.25029147"
                           y3="4.23096"
                           yFract="0.50129858"
                           z3="4.22818"
                           zFract="0.19028713"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2337"
                           xFract="0.50162322"
                           y3="4.21044"
                           yFract="0.4988673"
                           z3="6.4028"
                           zFract="0.28815482"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2341"
                           xFract="0.50167062"
                           y3="-0.00334"
                           yFract="-0.00039573"
                           z3="6.37108"
                           zFract="0.28672727"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21203"
                           xFract="0.49905569"
                           y3="2.10648"
                           yFract="0.24958294"
                           z3="8.73199"
                           zFract="0.39297885"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.31969"
                           xFract="0.74877844"
                           y3="4.21471"
                           yFract="0.49937322"
                           z3="4.21529"
                           zFract="0.18970702"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1515"
                           xFract="0.25491706"
                           y3="0.02659"
                           yFract="0.00315047"
                           z3="8.5231"
                           zFract="0.38357786"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00455"
                           xFract="0.0005391"
                           y3="4.23805"
                           yFract="0.50213863"
                           z3="6.35537"
                           zFract="0.28602025"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30136"
                           xFract="0.74660664"
                           y3="4.10288"
                           yFract="0.48612322"
                           z3="8.51718"
                           zFract="0.38331143"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28919"
                           xFract="0.74516469"
                           y3="2.08804"
                           yFract="0.2473981"
                           z3="6.36321"
                           zFract="0.28637309"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.17692"
                           xFract="0.25792891"
                           y3="2.09312"
                           yFract="0.2480"
                           z3="6.39773"
                           zFract="0.28792664"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21145"
                           xFract="0.49898697"
                           y3="2.1087"
                           yFract="0.24984597"
                           z3="4.23888"
                           zFract="0.19076868"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.01567"
                           xFract="-0.00185664"
                           y3="2.08138"
                           yFract="0.246609"
                           z3="6.37537"
                           zFract="0.28692034"/>
                     <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="2.02243"
                           xFract="0.23962441"
                           y3="-0.05174"
                           yFract="-0.00613033"
                           z3="6.26231"
                           zFract="0.28183213"/>
                     <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="-0.00150948"
                           y3="-0.02556"
                           yFract="-0.00302844"
                           z3="4.2919"
                           zFract="0.19315482"/>
                     <atom elementType="O"
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                           xFract="0.00240047"
                           y3="-0.01572"
                           yFract="-0.00186256"
                           z3="8.55487"
                           zFract="0.38500765"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24507464"
                           y3="2.01317"
                           yFract="0.23852725"
                           z3="4.25469"
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                           xFract="0.24760782"
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                           yFract="0.25413389"
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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="0.5024455"
                           y3="2.00805"
                           yFract="0.23792062"
                           z3="6.29316"
                           zFract="0.28322052"/>
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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="0.76050948"
                           y3="-0.06966"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49908294"
                           y3="-0.03585"
                           yFract="-0.00424763"
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                           xFract="0.49916588"
                           y3="-0.01468"
                           yFract="-0.00173934"
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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="6.37243"
                           xFract="0.75502725"
                           y3="2.04053"
                           yFract="0.24176896"
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                           zFract="0.18946895"/>
                     <atom elementType="O"
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                           x3="6.3710"
                           xFract="0.75485782"
                           y3="2.06797"
                           yFract="0.24502014"
                           z3="8.60915"
                           zFract="0.3874505"/>
                     <atom elementType="O"
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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="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</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="6.34401"
                           xFract="0.75165995"
                           y3="6.36224"
                           yFract="0.75381991"
                           z3="10.04885"
                           zFract="0.45224347"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.37585"
                           xFract="0.75543246"
                           y3="6.32242"
                           yFract="0.7491019"
                           z3="6.25484"
                           zFract="0.28149595"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00052"
                           xFract="-0.00006161"
                           y3="6.34233"
                           yFract="0.7514609"
                           z3="4.19152"
                           zFract="0.18863726"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0701"
                           xFract="0.00830569"
                           y3="6.33424"
                           yFract="0.75050237"
                           z3="8.51375"
                           zFract="0.38315707"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32193"
                           xFract="0.74904384"
                           y3="-0.01054"
                           yFract="-0.00124882"
                           z3="4.23302"
                           zFract="0.19050495"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1095"
                           xFract="0.24994076"
                           y3="-0.01631"
                           yFract="-0.00193246"
                           z3="4.22994"
                           zFract="0.19036634"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00442"
                           xFract="0.0005237"
                           y3="-0.02523"
                           yFract="-0.00298934"
                           z3="6.4019"
                           zFract="0.28811431"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10885"
                           xFract="0.24986374"
                           y3="6.33361"
                           yFract="0.75042773"
                           z3="6.36429"
                           zFract="0.28642169"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01355"
                           xFract="0.00160545"
                           y3="2.09915"
                           yFract="0.24871445"
                           z3="8.44852"
                           zFract="0.38022142"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.16557"
                           xFract="0.49355095"
                           y3="6.36191"
                           yFract="0.75378081"
                           z3="8.45287"
                           zFract="0.38041719"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13223"
                           xFract="0.25263389"
                           y3="4.21895"
                           yFract="0.49987559"
                           z3="8.45441"
                           zFract="0.3804865"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00466"
                           xFract="0.00055213"
                           y3="2.0789"
                           yFract="0.24631517"
                           z3="4.27275"
                           zFract="0.19229298"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30268"
                           xFract="0.74676303"
                           y3="0.06272"
                           yFract="0.00743128"
                           z3="8.5029"
                           zFract="0.38266877"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2112"
                           xFract="0.49895735"
                           y3="6.33461"
                           yFract="0.75054621"
                           z3="4.23705"
                           zFract="0.19068632"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11248"
                           xFract="0.25029384"
                           y3="4.2291"
                           yFract="0.5010782"
                           z3="4.22986"
                           zFract="0.19036274"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23351"
                           xFract="0.50160071"
                           y3="4.21142"
                           yFract="0.49898341"
                           z3="6.40898"
                           zFract="0.28843294"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.23435"
                           xFract="0.50170024"
                           y3="-0.00109"
                           yFract="-0.00012915"
                           z3="6.37552"
                           zFract="0.28692709"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21382"
                           xFract="0.49926777"
                           y3="2.10602"
                           yFract="0.24952844"
                           z3="8.73458"
                           zFract="0.39309541"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.31956"
                           xFract="0.74876303"
                           y3="4.21327"
                           yFract="0.49920261"
                           z3="4.21793"
                           zFract="0.18982583"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.15216"
                           xFract="0.25499526"
                           y3="0.0253"
                           yFract="0.00299763"
                           z3="8.52935"
                           zFract="0.38385914"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00533"
                           xFract="0.00063152"
                           y3="4.23731"
                           yFract="0.50205095"
                           z3="6.36003"
                           zFract="0.28622997"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30405"
                           xFract="0.74692536"
                           y3="4.10585"
                           yFract="0.48647512"
                           z3="8.5239"
                           zFract="0.38361386"/>
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                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28952"
                           xFract="0.74520379"
                           y3="2.0857"
                           yFract="0.24712085"
                           z3="6.37051"
                           zFract="0.28670162"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
                           x3="2.17756"
                           xFract="0.25800474"
                           y3="2.09352"
                           yFract="0.24804739"
                           z3="6.4014"
                           zFract="0.28809181"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21085"
                           xFract="0.49891588"
                           y3="2.10955"
                           yFract="0.24994668"
                           z3="4.24146"
                           zFract="0.19088479"/>
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                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00177251"
                           y3="2.08138"
                           yFract="0.246609"
                           z3="6.37995"
                           zFract="0.28712646"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.24022156"
                           y3="-0.05033"
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="-0.00165403"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</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="0.75160071"
                           y3="6.36247"
                           yFract="0.75384716"
                           z3="10.05513"
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                           xFract="0.75542891"
                           y3="6.32249"
                           yFract="0.74911019"
                           z3="6.25597"
                           zFract="0.2815468"/>
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                           x3="-0.00065"
                           xFract="-0.00007701"
                           y3="6.3427"
                           yFract="0.75150474"
                           z3="4.19193"
                           zFract="0.18865572"/>
                     <atom elementType="Ni"
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                           x3="0.07076"
                           xFract="0.00838389"
                           y3="6.33454"
                           yFract="0.75053791"
                           z3="8.51529"
                           zFract="0.38322637"/>
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                           x3="6.32132"
                           xFract="0.74897156"
                           y3="-0.01057"
                           yFract="-0.00125237"
                           z3="4.23339"
                           zFract="0.1905216"/>
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                           x3="2.10982"
                           xFract="0.24997867"
                           y3="-0.01637"
                           yFract="-0.00193957"
                           z3="4.23044"
                           zFract="0.19038884"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00515"
                           xFract="0.00061019"
                           y3="-0.02532"
                           yFract="-0.0030"
                           z3="6.40225"
                           zFract="0.28813006"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10953"
                           xFract="0.24994431"
                           y3="6.33364"
                           yFract="0.75043128"
                           z3="6.36522"
                           zFract="0.28646355"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01431"
                           xFract="0.0016955"
                           y3="2.09934"
                           yFract="0.24873697"
                           z3="8.44962"
                           zFract="0.38027093"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.16509"
                           xFract="0.49349408"
                           y3="6.36219"
                           yFract="0.75381398"
                           z3="8.45419"
                           zFract="0.3804766"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13229"
                           xFract="0.252641"
                           y3="4.21882"
                           yFract="0.49986019"
                           z3="8.45424"
                           zFract="0.38047885"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00477"
                           xFract="0.00056517"
                           y3="2.07941"
                           yFract="0.24637559"
                           z3="4.27342"
                           zFract="0.19232313"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30298"
                           xFract="0.74679858"
                           y3="0.06335"
                           yFract="0.00750592"
                           z3="8.50375"
                           zFract="0.38270702"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21168"
                           xFract="0.49901422"
                           y3="6.33439"
                           yFract="0.75052014"
                           z3="4.23802"
                           zFract="0.19072997"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11259"
                           xFract="0.25030687"
                           y3="4.22861"
                           yFract="0.50102014"
                           z3="4.23046"
                           zFract="0.19038974"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23369"
                           xFract="0.50162204"
                           y3="4.21197"
                           yFract="0.49904858"
                           z3="6.41032"
                           zFract="0.28849325"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.23389"
                           xFract="0.50164573"
                           y3="-0.00077"
                           yFract="-0.00009123"
                           z3="6.37648"
                           zFract="0.2869703"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21407"
                           xFract="0.49929739"
                           y3="2.10577"
                           yFract="0.24949882"
                           z3="8.73496"
                           zFract="0.39311251"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.31944"
                           xFract="0.74874882"
                           y3="4.21294"
                           yFract="0.49916351"
                           z3="4.21887"
                           zFract="0.18986814"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.15159"
                           xFract="0.25492773"
                           y3="0.02534"
                           yFract="0.00300237"
                           z3="8.53061"
                           zFract="0.38391584"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00535"
                           xFract="0.00063389"
                           y3="4.23723"
                           yFract="0.50204147"
                           z3="6.36125"
                           zFract="0.28628488"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30515"
                           xFract="0.74705569"
                           y3="4.10661"
                           yFract="0.48656517"
                           z3="8.52474"
                           zFract="0.38365167"/>
                     <atom elementType="Zn"
                           id="a34"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28936"
                           xFract="0.74518483"
                           y3="2.08529"
                           yFract="0.24707227"
                           z3="6.37235"
                           zFract="0.28678443"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.17761"
                           xFract="0.25801066"
                           y3="2.09365"
                           yFract="0.2480628"
                           z3="6.40282"
                           zFract="0.28815572"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21132"
                           xFract="0.49897156"
                           y3="2.10968"
                           yFract="0.24996209"
                           z3="4.24266"
                           zFract="0.19093879"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.01463"
                           xFract="-0.00173341"
                           y3="2.08176"
                           yFract="0.24665403"
                           z3="6.38127"
                           zFract="0.28718587"/>
                     <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="2.02849"
                           xFract="0.24034242"
                           y3="-0.0502"
                           yFract="-0.00594787"
                           z3="6.26781"
                           zFract="0.28207966"/>
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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="-0.00165995"
                           y3="-0.02622"
                           yFract="-0.00310664"
                           z3="4.29529"
                           zFract="0.19330738"/>
                     <atom elementType="O"
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                           xFract="0.00248697"
                           y3="-0.01396"
                           yFract="-0.00165403"
                           z3="8.56404"
                           zFract="0.38542034"/>
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                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.34364"
                           xFract="0.75161611"
                           y3="6.36211"
                           yFract="0.7538045"
                           z3="10.0533"
                           zFract="0.45244374"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.37559"
                           xFract="0.75540166"
                           y3="6.32203"
                           yFract="0.74905569"
                           z3="6.25596"
                           zFract="0.28154635"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.0007"
                           xFract="-0.00008294"
                           y3="6.34309"
                           yFract="0.75155095"
                           z3="4.19209"
                           zFract="0.18866292"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.07123"
                           xFract="0.00843957"
                           y3="6.33466"
                           yFract="0.75055213"
                           z3="8.51557"
                           zFract="0.38323897"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32104"
                           xFract="0.74893839"
                           y3="-0.01093"
                           yFract="-0.00129502"
                           z3="4.23352"
                           zFract="0.19052745"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11007"
                           xFract="0.25000829"
                           y3="-0.01725"
                           yFract="-0.00204384"
                           z3="4.23066"
                           zFract="0.19039874"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00629"
                           xFract="0.00074526"
                           y3="-0.0254"
                           yFract="-0.00300948"
                           z3="6.40191"
                           zFract="0.28811476"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10995"
                           xFract="0.24999408"
                           y3="6.33397"
                           yFract="0.75047038"
                           z3="6.36536"
                           zFract="0.28646985"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01493"
                           xFract="0.00176896"
                           y3="2.09955"
                           yFract="0.24876185"
                           z3="8.45017"
                           zFract="0.38029568"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.16468"
                           xFract="0.4934455"
                           y3="6.36244"
                           yFract="0.7538436"
                           z3="8.45405"
                           zFract="0.3804703"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13215"
                           xFract="0.25262441"
                           y3="4.21859"
                           yFract="0.49983294"
                           z3="8.45448"
                           zFract="0.38048965"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00455"
                           xFract="0.0005391"
                           y3="2.07955"
                           yFract="0.24639218"
                           z3="4.27374"
                           zFract="0.19233753"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30287"
                           xFract="0.74678555"
                           y3="0.06433"
                           yFract="0.00762204"
                           z3="8.50336"
                           zFract="0.38268947"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21197"
                           xFract="0.49904858"
                           y3="6.33457"
                           yFract="0.75054147"
                           z3="4.23826"
                           zFract="0.19074077"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11271"
                           xFract="0.25032109"
                           y3="4.22849"
                           yFract="0.50100592"
                           z3="4.23079"
                           zFract="0.19040459"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23392"
                           xFract="0.50164929"
                           y3="4.21232"
                           yFract="0.49909005"
                           z3="6.41058"
                           zFract="0.28850495"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.23343"
                           xFract="0.50159123"
                           y3="-0.00086"
                           yFract="-0.0001019"
                           z3="6.37674"
                           zFract="0.286982"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21401"
                           xFract="0.49929028"
                           y3="2.10557"
                           yFract="0.24947512"
                           z3="8.73494"
                           zFract="0.39311161"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.31942"
                           xFract="0.74874645"
                           y3="4.21288"
                           yFract="0.4991564"
                           z3="4.21935"
                           zFract="0.18988974"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.15106"
                           xFract="0.25486493"
                           y3="0.02562"
                           yFract="0.00303555"
                           z3="8.53081"
                           zFract="0.38392484"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00519"
                           xFract="0.00061493"
                           y3="4.23732"
                           yFract="0.50205213"
                           z3="6.36163"
                           zFract="0.28630198"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30576"
                           xFract="0.74712796"
                           y3="4.10677"
                           yFract="0.48658412"
                           z3="8.52444"
                           zFract="0.38363816"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.28923"
                           xFract="0.74516943"
                           y3="2.08531"
                           yFract="0.24707464"
                           z3="6.37291"
                           zFract="0.28680963"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1776"
                           xFract="0.25800948"
                           y3="2.09371"
                           yFract="0.24806991"
                           z3="6.40358"
                           zFract="0.28818992"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21189"
                           xFract="0.4990391"
                           y3="2.10963"
                           yFract="0.24995616"
                           z3="4.24342"
                           zFract="0.190973"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.01441"
                           xFract="-0.00170735"
                           y3="2.08211"
                           yFract="0.2466955"
                           z3="6.3816"
                           zFract="0.28720072"/>
                     <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="2.02851"
                           xFract="0.24034479"
                           y3="-0.05033"
                           yFract="-0.00596327"
                           z3="6.26778"
                           zFract="0.28207831"/>
                     <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="-0.01381"
                           xFract="-0.00163626"
                           y3="-0.02602"
                           yFract="-0.00308294"
                           z3="4.29547"
                           zFract="0.19331548"/>
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                           xFract="0.00246564"
                           y3="-0.01423"
                           yFract="-0.00168602"
                           z3="8.56399"
                           zFract="0.38541809"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24529384"
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                           yFract="0.23913626"
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                           yFract="0.2500"
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                           yFract="0.2374218"
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                           y3="0.0000"
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                           yFract="0.24545616"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25079858"
                           y3="4.25976"
                           yFract="0.5047109"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.08889"
                           xFract="0.24749882"
                           y3="6.39805"
                           yFract="0.7580628"
                           z3="4.30657"
                           zFract="0.19381503"/>
                     <atom elementType="O"
                           id="a71"
                           x3="2.11076"
                           xFract="0.25009005"
                           y3="6.31032"
                           yFract="0.74766825"
                           z3="8.48768"
                           zFract="0.3819838"/>
                     <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="4.28469"
                           xFract="0.50766469"
                           y3="6.43234"
                           yFract="0.76212559"
                           z3="6.4049"
                           zFract="0.28824932"/>
                     <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="6.3360"
                           xFract="0.7507109"
                           y3="4.28491"
                           yFract="0.50769076"
                           z3="6.4439"
                           zFract="0.2900045"/>
                     <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="4.29674"
                           xFract="0.50909242"
                           y3="4.26096"
                           yFract="0.50485308"
                           z3="4.30211"
                           zFract="0.19361431"/>
                     <atom elementType="O"
                           id="a78"
                           x3="4.23505"
                           xFract="0.50178318"
                           y3="4.27644"
                           yFract="0.5066872"
                           z3="8.62817"
                           zFract="0.38830648"/>
                     <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="6.35401"
                           xFract="0.75284479"
                           y3="6.41401"
                           yFract="0.75995379"
                           z3="4.25226"
                           zFract="0.19137084"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.28599"
                           xFract="0.74478555"
                           y3="6.43952"
                           yFract="0.7629763"
                           z3="9.08097"
                           zFract="0.40868452"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a81" order="S"/>
                     <bond atomRefs2="a2 a75" order="S"/>
                     <bond atomRefs2="a2 a80" order="S"/>
                     <bond atomRefs2="a2 a73" order="S"/>
                     <bond atomRefs2="a3 a67" order="S"/>
                     <bond atomRefs2="a3 a62" order="S"/>
                     <bond atomRefs2="a3 a70" order="S"/>
                     <bond atomRefs2="a4 a63" order="S"/>
                     <bond atomRefs2="a4 a68" order="S"/>
                     <bond atomRefs2="a4 a71" order="S"/>
                     <bond atomRefs2="a5 a57" order="S"/>
                     <bond atomRefs2="a5 a60" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a44" order="S"/>
                     <bond atomRefs2="a6 a50" order="S"/>
                     <bond atomRefs2="a6 a45" order="S"/>
                     <bond atomRefs2="a6 a47" order="S"/>
                     <bond atomRefs2="a6 a57" order="S"/>
                     <bond atomRefs2="a7 a52" order="S"/>
                     <bond atomRefs2="a7 a56" order="S"/>
                     <bond atomRefs2="a7 a59" order="S"/>
                     <bond atomRefs2="a7 a76" order="S"/>
                     <bond atomRefs2="a7 a49" order="S"/>
                     <bond atomRefs2="a8 a43" order="S"/>
                     <bond atomRefs2="a8 a47" order="S"/>
                     <bond atomRefs2="a8 a45" order="S"/>
                     <bond atomRefs2="a9 a70" order="S"/>
                     <bond atomRefs2="a9 a71" order="S"/>
                     <bond atomRefs2="a9 a65" order="S"/>
                     <bond atomRefs2="a9 a63" order="S"/>
                     <bond atomRefs2="a10 a67" order="S"/>
                     <bond atomRefs2="a10 a62" order="S"/>
                     <bond atomRefs2="a10 a64" order="S"/>
                     <bond atomRefs2="a10 a21" order="S"/>
                     <bond atomRefs2="a10 a66" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a51" order="S"/>
                     <bond atomRefs2="a11 a68" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a81" order="S"/>
                     <bond atomRefs2="a12 a78" order="S"/>
                     <bond atomRefs2="a12 a73" order="S"/>
                     <bond atomRefs2="a12 a71" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a46" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a56" order="S"/>
                     <bond atomRefs2="a14 a71" order="S"/>
                     <bond atomRefs2="a14 a65" order="S"/>
                     <bond atomRefs2="a14 a68" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a51" order="S"/>
                     <bond atomRefs2="a14 a78" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a59" order="S"/>
                     <bond atomRefs2="a15 a60" order="S"/>
                     <bond atomRefs2="a15 a54" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a74" order="S"/>
                     <bond atomRefs2="a16 a67" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a47" order="S"/>
                     <bond atomRefs2="a16 a50" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a61" order="S"/>
                     <bond atomRefs2="a17 a55" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a58" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a57" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
                     <bond atomRefs2="a18 a54" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a19 a59" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a80" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a69" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</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">0.001 0.006 0.004 0.004 -0.000 0.002 0.006 -0.001 0.004 -0.001 0.001 0.000 -0.001 -0.000 -0.000 0.002 0.001 -0.000 0.001 0.002 0.001 -0.003 0.002 0.002 0.002 0.008 -0.003 0.002 0.002 0.001 -0.003 0.003 0.000 -0.001 0.007 0.004 0.001 0.005 0.003 0.002 0.001 0.000 0.005 -0.005 0.003 0.001 0.010 0.007 0.003 -0.001 -0.002 0.003 -0.001 0.003 0.011 0.001 -0.000 -0.002 0.003 0.004 -0.001 0.004 0.024 -0.002 0.005 0.001 0.004 0.003 -0.004 0.005 0.008 -0.004 0.007 -0.005 0.002 -0.001 -0.002 -0.003 -0.003 0.011 0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.019 0.003 0.017 -0.005 0.006 0.006 -0.004 0.003 -0.002 0.001 0.001 -0.001 0.001 -0.002 0.003 0.001 -0.002 0.002 0.003 0.000 -0.003 0.001 0.003 -0.002 0.007 0.003 0.002 0.001 0.004 -0.002 0.000 0.000 -0.003 0.005 0.006 0.003 0.006 0.004 0.002 0.001 -0.003 0.042 -0.077 0.025 0.003 0.124 0.112 0.025 0.022 -0.030 0.047 -0.059 0.026 0.098 -0.019 -0.024 -0.053 0.028 0.051 -0.025 -0.010 0.273 -0.050 0.044 0.003 0.050 0.049 -0.094 0.092 0.122 -0.150 0.025 -0.081 0.007 -0.064 -0.110 -0.066 -0.080 0.200 0.026</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.380 1.541 1.450 1.401 -1.048 1.246 1.315 1.424 -0.001 0.000 0.000 -0.000 0.000 -0.001 0.001 0.001 -0.001 0.001 0.001 0.000 0.339 -0.402 -0.575 -0.452 -0.424 -0.376 -0.491 -0.393 0.005 -0.001 -0.002 0.001 -0.010 0.002 0.005 0.002 0.005 0.010 0.004 -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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.002 1.405 1.548 1.471 1.395 -1.039 1.257 1.309 1.431 -0.003 0.002 0.001 -0.001 0.001 -0.003 0.005 0.003 -0.003 0.004 0.006 0.001 0.333 -0.399 -0.570 -0.452 -0.409 -0.376 -0.487 -0.389 0.010 -0.006 0.001 0.002 -0.014 0.014 0.015 0.006 0.017 0.017 0.009 0.002 -0.003 0.047 -0.083 0.028 0.004 0.134 0.119 0.028 0.021 -0.032 0.050 -0.060 0.029 0.109 -0.019 -0.025 -0.055 0.031 0.055 -0.026 -0.007 0.297 -0.053 0.049 0.003 0.054 0.052 -0.098 0.098 0.131 -0.154 0.032 -0.086 0.010 -0.065 -0.112 -0.069 -0.083 0.212 0.031</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.161</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.590</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">5.957</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">6.708</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-424.86996540</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-424.86061729</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-424.86529135</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7341</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7993635E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="6.34364"
                        xFract="0.75161611"
                        y3="6.36211"
                        yFract="0.7538045"
                        z3="10.0533"
                        zFract="0.45244374"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.37559"
                        xFract="0.75540166"
                        y3="6.32203"
                        yFract="0.74905569"
                        z3="6.25596"
                        zFract="0.28154635"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="-0.0007"
                        xFract="-0.00008294"
                        y3="6.34309"
                        yFract="0.75155095"
                        z3="4.19209"
                        zFract="0.18866292"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="0.07123"
                        xFract="0.00843957"
                        y3="6.33466"
                        yFract="0.75055213"
                        z3="8.51557"
                        zFract="0.38323897"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.32104"
                        xFract="0.74893839"
                        y3="-0.01093"
                        yFract="-0.00129502"
                        z3="4.23352"
                        zFract="0.19052745"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.11007"
                        xFract="0.25000829"
                        y3="-0.01725"
                        yFract="-0.00204384"
                        z3="4.23066"
                        zFract="0.19039874"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.00629"
                        xFract="0.00074526"
                        y3="-0.0254"
                        yFract="-0.00300948"
                        z3="6.40191"
                        zFract="0.28811476"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.10995"
                        xFract="0.24999408"
                        y3="6.33397"
                        yFract="0.75047038"
                        z3="6.36536"
                        zFract="0.28646985"/>
                  <atom elementType="Mg"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="0.01493"
                        xFract="0.00176896"
                        y3="2.09955"
                        yFract="0.24876185"
                        z3="8.45017"
                        zFract="0.38029568"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.16468"
                        xFract="0.4934455"
                        y3="6.36244"
                        yFract="0.7538436"
                        z3="8.45405"
                        zFract="0.3804703"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.13215"
                        xFract="0.25262441"
                        y3="4.21859"
                        yFract="0.49983294"
                        z3="8.45448"
                        zFract="0.38048965"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.00455"
                        xFract="0.0005391"
                        y3="2.07955"
                        yFract="0.24639218"
                        z3="4.27374"
                        zFract="0.19233753"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.30287"
                        xFract="0.74678555"
                        y3="0.06433"
                        yFract="0.00762204"
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                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a46" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a66" order="S"/>
                  <bond atomRefs2="a36 a53" order="S"/>
                  <bond atomRefs2="a36 a61" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a36 a60" order="S"/>
                  <bond atomRefs2="a36 a75" order="S"/>
                  <bond atomRefs2="a37 a69" order="S"/>
                  <bond atomRefs2="a37 a64" order="S"/>
                  <bond atomRefs2="a37 a66" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a76" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a38 a65" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a39 a60" order="S"/>
                  <bond atomRefs2="a39 a77" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a79" order="S"/>
                  <bond atomRefs2="a41 a74" order="S"/>
                  <bond atomRefs2="a41 a76" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
               </bondArray>
               <formula concise="HCu8Mg12Ni8O40Zn12">
                  <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2694.459200000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
