<?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="2.1100"
                        yFract="0.2500"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a12"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a14"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a15"
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                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.18991"/>
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                        id="a16"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
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                        id="a18"
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                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a21"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a22"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        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="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a32"
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                        y3="6.3300"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="9.4395"
                           zFract="0.42481998"/>
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                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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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="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a41"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a42"
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                           xFract="0.0000"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
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                     <bond atomRefs2="a37 a80" order="S"/>
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                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a71" 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.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>
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                           id="a1"
                           x3="6.33938"
                           xFract="0.75111137"
                           y3="2.11084"
                           yFract="0.25009953"
                           z3="9.4153"
                           zFract="0.42373087"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22428"
                           xFract="0.50050711"
                           y3="-0.01322"
                           yFract="-0.00156635"
                           z3="6.31034"
                           zFract="0.2839937"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32433"
                           xFract="0.7493282"
                           y3="-0.00056"
                           yFract="-0.00006635"
                           z3="4.20791"
                           zFract="0.18937489"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05618"
                           xFract="0.0066564"
                           y3="2.11628"
                           yFract="0.25074408"
                           z3="8.43739"
                           zFract="0.37972052"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22095"
                           xFract="0.50011256"
                           y3="4.23186"
                           yFract="0.50140521"
                           z3="6.3149"
                           zFract="0.28419892"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10345"
                           xFract="0.24922393"
                           y3="0.00701"
                           yFract="0.00083057"
                           z3="8.42276"
                           zFract="0.37906211"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22382"
                           xFract="0.50045261"
                           y3="2.10598"
                           yFract="0.2495237"
                           z3="4.20598"
                           zFract="0.18928803"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.11937"
                           xFract="0.25111019"
                           y3="-0.00589"
                           yFract="-0.00069787"
                           z3="4.21166"
                           zFract="0.18954365"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.11272"
                           xFract="0.25032227"
                           y3="6.32226"
                           yFract="0.74908294"
                           z3="6.31797"
                           zFract="0.28433708"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33713"
                           xFract="0.75084479"
                           y3="2.10953"
                           yFract="0.24994431"
                           z3="6.27745"
                           zFract="0.2825135"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00386"
                           xFract="-0.00045735"
                           y3="2.11775"
                           yFract="0.25091825"
                           z3="4.20977"
                           zFract="0.1894586"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22109"
                           xFract="0.50012915"
                           y3="6.33284"
                           yFract="0.75033649"
                           z3="4.22225"
                           zFract="0.19002025"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00091"
                           xFract="-0.00010782"
                           y3="4.22173"
                           yFract="0.50020498"
                           z3="6.32812"
                           zFract="0.28479388"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32804"
                           xFract="0.74976777"
                           y3="6.33113"
                           yFract="0.75013389"
                           z3="6.31808"
                           zFract="0.28434203"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.09971"
                           xFract="0.24878081"
                           y3="4.21506"
                           yFract="0.49941469"
                           z3="8.43809"
                           zFract="0.37975203"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33748"
                           xFract="0.75088626"
                           y3="-0.07182"
                           yFract="-0.00850948"
                           z3="8.41766"
                           zFract="0.37883258"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00334"
                           xFract="-0.00039573"
                           y3="6.32645"
                           yFract="0.74957938"
                           z3="4.2225"
                           zFract="0.1900315"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34157"
                           xFract="0.75137085"
                           y3="4.29154"
                           yFract="0.5084763"
                           z3="8.41877"
                           zFract="0.37888254"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10287"
                           xFract="0.24915521"
                           y3="2.11339"
                           yFract="0.25040166"
                           z3="6.32992"
                           zFract="0.28487489"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.14769"
                           xFract="0.49143246"
                           y3="2.11174"
                           yFract="0.25020616"
                           z3="8.41958"
                           zFract="0.37891899"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10996"
                           xFract="0.24999526"
                           y3="4.22382"
                           yFract="0.50045261"
                           z3="4.21292"
                           zFract="0.18960036"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33003"
                           xFract="0.75000355"
                           y3="4.22387"
                           yFract="0.50045853"
                           z3="4.21446"
                           zFract="0.18966967"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00465"
                           xFract="-0.00055095"
                           y3="6.32454"
                           yFract="0.74935308"
                           z3="8.43386"
                           zFract="0.37956166"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0044"
                           xFract="-0.00052133"
                           y3="-0.00349"
                           yFract="-0.00041351"
                           z3="6.32148"
                           zFract="0.28449505"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22466"
                           xFract="0.50055213"
                           y3="6.32826"
                           yFract="0.74979384"
                           z3="8.43085"
                           zFract="0.37942619"/>
                     <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="-0.02656"
                           xFract="-0.00314692"
                           y3="2.09831"
                           yFract="0.24861493"
                           z3="6.32128"
                           zFract="0.28448605"/>
                     <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="2.12524"
                           xFract="0.25180569"
                           y3="-0.01736"
                           yFract="-0.00205687"
                           z3="6.3348"
                           zFract="0.28509451"/>
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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="0.00092891"
                           y3="0.01619"
                           yFract="0.00191825"
                           z3="4.20697"
                           zFract="0.18933258"/>
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                           xFract="-0.00084123"
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                           yFract="0.00148578"
                           z3="8.46964"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24785545"
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                           yFract="0.24925237"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50344194"
                           y3="2.11139"
                           yFract="0.25016469"
                           z3="6.33296"
                           zFract="0.2850117"/>
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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="0.74795972"
                           y3="0.03968"
                           yFract="0.00470142"
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                           zFract="0.28531683"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49983175"
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                           yFract="0.00191469"
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                           xFract="0.5010545"
                           y3="0.01864"
                           yFract="0.00220853"
                           z3="8.46314"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a71" 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.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.3488"
                           xFract="0.75222749"
                           y3="2.11176"
                           yFract="0.25020853"
                           z3="9.48603"
                           zFract="0.42691404"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22923"
                           xFract="0.5010936"
                           y3="-0.02419"
                           yFract="-0.00286611"
                           z3="6.29392"
                           zFract="0.28325473"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.31946"
                           xFract="0.74875118"
                           y3="-0.00093"
                           yFract="-0.00011019"
                           z3="4.19672"
                           zFract="0.18887129"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.1049"
                           xFract="0.01242891"
                           y3="2.12209"
                           yFract="0.25143246"
                           z3="8.43158"
                           zFract="0.37945905"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22342"
                           xFract="0.50040521"
                           y3="4.24139"
                           yFract="0.50253436"
                           z3="6.30246"
                           zFract="0.28363906"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.0978"
                           xFract="0.2485545"
                           y3="0.01036"
                           yFract="0.00122749"
                           z3="8.40674"
                           zFract="0.37834113"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22721"
                           xFract="0.50085427"
                           y3="2.10182"
                           yFract="0.24903081"
                           z3="4.19345"
                           zFract="0.18872412"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.12826"
                           xFract="0.25216351"
                           y3="-0.01135"
                           yFract="-0.00134479"
                           z3="4.20393"
                           zFract="0.18919577"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.11562"
                           xFract="0.25066588"
                           y3="6.31548"
                           yFract="0.74827962"
                           z3="6.30821"
                           zFract="0.28389784"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34224"
                           xFract="0.75145024"
                           y3="2.1087"
                           yFract="0.24984597"
                           z3="6.23505"
                           zFract="0.28060531"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00697"
                           xFract="-0.00082583"
                           y3="2.12431"
                           yFract="0.2516955"
                           z3="4.19883"
                           zFract="0.18896625"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22235"
                           xFract="0.50027844"
                           y3="6.33558"
                           yFract="0.75066114"
                           z3="4.22476"
                           zFract="0.19013321"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00315"
                           xFract="-0.00037322"
                           y3="4.22308"
                           yFract="0.50036493"
                           z3="6.32749"
                           zFract="0.28476553"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32636"
                           xFract="0.74956872"
                           y3="6.33229"
                           yFract="0.75027133"
                           z3="6.30479"
                           zFract="0.28374392"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.09054"
                           xFract="0.24769431"
                           y3="4.21426"
                           yFract="0.49931991"
                           z3="8.43749"
                           zFract="0.37972502"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.34352"
                           xFract="0.7516019"
                           y3="-0.13336"
                           yFract="-0.01580095"
                           z3="8.3963"
                           zFract="0.37787129"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00645"
                           xFract="-0.00076422"
                           y3="6.32373"
                           yFract="0.74925711"
                           z3="4.22508"
                           zFract="0.19014761"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35131"
                           xFract="0.75252488"
                           y3="4.35305"
                           yFract="0.51576422"
                           z3="8.39851"
                           zFract="0.37797075"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09666"
                           xFract="0.24841943"
                           y3="2.11614"
                           yFract="0.25072749"
                           z3="6.32743"
                           zFract="0.28476283"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.08712"
                           xFract="0.48425592"
                           y3="2.1133"
                           yFract="0.250391"
                           z3="8.39945"
                           zFract="0.37801305"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11018"
                           xFract="0.25002133"
                           y3="4.22727"
                           yFract="0.50086137"
                           z3="4.20577"
                           zFract="0.18927858"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32972"
                           xFract="0.74996682"
                           y3="4.22797"
                           yFract="0.50094431"
                           z3="4.20981"
                           zFract="0.1894604"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00558"
                           xFract="-0.00066114"
                           y3="6.31977"
                           yFract="0.74878791"
                           z3="8.42875"
                           zFract="0.37933168"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00951"
                           xFract="-0.00112678"
                           y3="-0.00695"
                           yFract="-0.00082346"
                           z3="6.31329"
                           zFract="0.28412646"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22571"
                           xFract="0.50067654"
                           y3="6.32684"
                           yFract="0.74962559"
                           z3="8.42357"
                           zFract="0.37909856"/>
                     <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="-0.04926"
                           xFract="-0.00583649"
                           y3="2.08681"
                           yFract="0.24725237"
                           z3="6.31626"
                           zFract="0.28426013"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13967"
                           xFract="0.2535154"
                           y3="-0.03191"
                           yFract="-0.00378081"
                           z3="6.33967"
                           zFract="0.28531368"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01502"
                           xFract="0.00177962"
                           y3="0.03141"
                           yFract="0.00372156"
                           z3="4.19463"
                           zFract="0.18877723"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01276"
                           xFract="-0.00151185"
                           y3="0.02443"
                           yFract="0.00289455"
                           z3="8.49885"
                           zFract="0.3824865"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24999171"
                           y3="2.07558"
                           yFract="0.2459218"
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                           xFract="0.24968009"
                           y3="2.09795"
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                           z3="8.49398"
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                           xFract="0.5000"
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                           yFract="0.25036967"
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                           y3="0.0000"
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                           yFract="0.2481718"
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                           yFract="0.24962678"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.25396327"
                           y3="4.24513"
                           yFract="0.50297749"
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                           yFract="0.5000"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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               <molecule id="calculation.position.7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="9.49173"
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                           yFract="0.25149171"
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                           yFract="0.2497891"
                           z3="6.23641"
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                           yFract="0.75071445"
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                           y3="0.0000"
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                           y3="0.0000"
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                           z3="0.0000"
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                           y3="4.21822"
                           yFract="0.4997891"
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                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" 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.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.35343"
                           xFract="0.75277607"
                           y3="2.11193"
                           yFract="0.25022867"
                           z3="9.50881"
                           zFract="0.42793924"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23558"
                           xFract="0.50184597"
                           y3="-0.02198"
                           yFract="-0.00260427"
                           z3="6.29526"
                           zFract="0.28331503"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.31929"
                           xFract="0.74873104"
                           y3="0.00105"
                           yFract="0.00012441"
                           z3="4.19205"
                           zFract="0.18866112"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.10522"
                           xFract="0.01246682"
                           y3="2.12408"
                           yFract="0.25166825"
                           z3="8.41739"
                           zFract="0.37882043"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23206"
                           xFract="0.50142891"
                           y3="4.23729"
                           yFract="0.50204858"
                           z3="6.30447"
                           zFract="0.28372952"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09704"
                           xFract="0.24846445"
                           y3="-0.0017"
                           yFract="-0.00020142"
                           z3="8.39997"
                           zFract="0.37803645"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22809"
                           xFract="0.50095853"
                           y3="2.09864"
                           yFract="0.24865403"
                           z3="4.18991"
                           zFract="0.18856481"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1320"
                           xFract="0.25260664"
                           y3="-0.01257"
                           yFract="-0.00148934"
                           z3="4.20016"
                           zFract="0.1890261"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.11795"
                           xFract="0.25094194"
                           y3="6.3146"
                           yFract="0.74817536"
                           z3="6.30923"
                           zFract="0.28394374"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3375"
                           xFract="0.75088863"
                           y3="2.10681"
                           yFract="0.24962204"
                           z3="6.24052"
                           zFract="0.28085149"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00611"
                           xFract="-0.00072393"
                           y3="2.12407"
                           yFract="0.25166706"
                           z3="4.18783"
                           zFract="0.1884712"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22375"
                           xFract="0.50044431"
                           y3="6.33737"
                           yFract="0.75087322"
                           z3="4.22764"
                           zFract="0.19026283"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00999"
                           xFract="-0.00118365"
                           y3="4.22133"
                           yFract="0.50015758"
                           z3="6.33123"
                           zFract="0.28493384"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32526"
                           xFract="0.74943839"
                           y3="6.33385"
                           yFract="0.75045616"
                           z3="6.28756"
                           zFract="0.2829685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.08796"
                           xFract="0.24738863"
                           y3="4.23012"
                           yFract="0.50119905"
                           z3="8.44262"
                           zFract="0.3799559"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.34265"
                           xFract="0.75149882"
                           y3="-0.13573"
                           yFract="-0.01608175"
                           z3="8.38487"
                           zFract="0.37735689"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00757"
                           xFract="-0.00089692"
                           y3="6.32467"
                           yFract="0.74936848"
                           z3="4.22652"
                           zFract="0.19021242"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35091"
                           xFract="0.75247749"
                           y3="4.3571"
                           yFract="0.51624408"
                           z3="8.38822"
                           zFract="0.37750765"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09534"
                           xFract="0.24826303"
                           y3="2.11562"
                           yFract="0.25066588"
                           z3="6.31412"
                           zFract="0.28416382"/>
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                           id="a35"
                           x3="4.09066"
                           xFract="0.48467536"
                           y3="2.11385"
                           yFract="0.25045616"
                           z3="8.38579"
                           zFract="0.37739829"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11112"
                           xFract="0.2501327"
                           y3="4.22822"
                           yFract="0.50097393"
                           z3="4.19967"
                           zFract="0.18900405"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32835"
                           xFract="0.7498045"
                           y3="4.23142"
                           yFract="0.50135308"
                           z3="4.20959"
                           zFract="0.1894505"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00918"
                           xFract="0.00108768"
                           y3="6.31911"
                           yFract="0.74870972"
                           z3="8.42955"
                           zFract="0.37936769"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
                           x3="-0.01684"
                           xFract="-0.00199526"
                           y3="-0.00805"
                           yFract="-0.00095379"
                           z3="6.30747"
                           zFract="0.28386454"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21197"
                           xFract="0.49904858"
                           y3="6.32691"
                           yFract="0.74963389"
                           z3="8.42691"
                           zFract="0.37924887"/>
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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="-0.04803"
                           xFract="-0.00569076"
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                           yFract="0.24636493"
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                           zFract="0.28450765"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.25455924"
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                           yFract="-0.00381043"
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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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.9">
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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="0.75359834"
                           y3="2.11217"
                           yFract="0.25025711"
                           z3="9.54299"
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                           xFract="0.0000"
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                           yFract="0.5000"
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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="0.5029763"
                           y3="-0.01867"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           yFract="0.00047749"
                           z3="4.18505"
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                           xFract="0.0125237"
                           y3="2.12707"
                           yFract="0.25202251"
                           z3="8.39609"
                           zFract="0.37786184"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.50296445"
                           y3="4.23115"
                           yFract="0.50132109"
                           z3="6.30747"
                           zFract="0.28386454"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.0959"
                           xFract="0.24832938"
                           y3="-0.0198"
                           yFract="-0.00234597"
                           z3="8.38981"
                           zFract="0.37757921"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22941"
                           xFract="0.50111493"
                           y3="2.09388"
                           yFract="0.24809005"
                           z3="4.1846"
                           zFract="0.18832583"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1376"
                           xFract="0.25327014"
                           y3="-0.01439"
                           yFract="-0.00170498"
                           z3="4.19451"
                           zFract="0.18877183"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12143"
                           xFract="0.25135427"
                           y3="6.31327"
                           yFract="0.74801777"
                           z3="6.31077"
                           zFract="0.28401305"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3304"
                           xFract="0.75004739"
                           y3="2.10397"
                           yFract="0.24928555"
                           z3="6.24873"
                           zFract="0.28122097"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00481"
                           xFract="-0.00056991"
                           y3="2.12371"
                           yFract="0.25162441"
                           z3="4.17133"
                           zFract="0.18772862"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.22586"
                           xFract="0.50069431"
                           y3="6.34004"
                           yFract="0.75118957"
                           z3="4.23195"
                           zFract="0.1904568"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
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                           xFract="-0.00240047"
                           y3="4.21871"
                           yFract="0.49984716"
                           z3="6.33685"
                           zFract="0.28518677"/>
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                           id="a26"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.3236"
                           xFract="0.74924171"
                           y3="6.33619"
                           yFract="0.75073341"
                           z3="6.26172"
                           zFract="0.28180558"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.0841"
                           xFract="0.24693128"
                           y3="4.2539"
                           yFract="0.50401659"
                           z3="8.45033"
                           zFract="0.38030288"/>
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                           x3="6.34135"
                           xFract="0.75134479"
                           y3="-0.13928"
                           yFract="-0.01650237"
                           z3="8.36773"
                           zFract="0.37658551"/>
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                           x3="-0.00924"
                           xFract="-0.00109479"
                           y3="6.32607"
                           yFract="0.74953436"
                           z3="4.22867"
                           zFract="0.19030918"/>
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                           xFract="0.75240521"
                           y3="4.36318"
                           yFract="0.51696445"
                           z3="8.37277"
                           zFract="0.37681233"/>
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                           y3="2.11483"
                           yFract="0.25057227"
                           z3="6.29416"
                           zFract="0.28326553"/>
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                           xFract="0.48530332"
                           y3="2.11469"
                           yFract="0.25055569"
                           z3="8.3653"
                           zFract="0.37647615"/>
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                           xFract="0.25029976"
                           y3="4.22964"
                           yFract="0.50114218"
                           z3="4.19052"
                           zFract="0.18859226"/>
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                           xFract="0.74956043"
                           y3="4.23659"
                           yFract="0.50196564"
                           z3="4.20925"
                           zFract="0.18943519"/>
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                           xFract="0.00371209"
                           y3="6.31811"
                           yFract="0.74859123"
                           z3="8.43074"
                           zFract="0.37942124"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="-0.0097"
                           yFract="-0.00114929"
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                           xFract="0.49660427"
                           y3="6.32703"
                           yFract="0.7496481"
                           z3="8.43193"
                           zFract="0.3794748"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00547038"
                           y3="2.06808"
                           yFract="0.24503318"
                           z3="6.33002"
                           zFract="0.28487939"/>
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
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                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a41 a71" 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.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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                           id="a1"
                           x3="6.36041"
                           xFract="0.75360308"
                           y3="2.11218"
                           yFract="0.25025829"
                           z3="9.56239"
                           zFract="0.43035059"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24114"
                           xFract="0.50250474"
                           y3="-0.01792"
                           yFract="-0.00212322"
                           z3="6.30146"
                           zFract="0.28359406"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32026"
                           xFract="0.74884597"
                           y3="0.00648"
                           yFract="0.00076777"
                           z3="4.18544"
                           zFract="0.18836364"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.09798"
                           xFract="0.011609"
                           y3="2.12594"
                           yFract="0.25188863"
                           z3="8.39594"
                           zFract="0.37785509"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24034"
                           xFract="0.50240995"
                           y3="4.22961"
                           yFract="0.50113863"
                           z3="6.30949"
                           zFract="0.28395545"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09652"
                           xFract="0.24840284"
                           y3="-0.01436"
                           yFract="-0.00170142"
                           z3="8.39513"
                           zFract="0.37781863"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22938"
                           xFract="0.50111137"
                           y3="2.09506"
                           yFract="0.24822986"
                           z3="4.18508"
                           zFract="0.18834743"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13682"
                           xFract="0.25317773"
                           y3="-0.01404"
                           yFract="-0.00166351"
                           z3="4.19616"
                           zFract="0.18884608"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12149"
                           xFract="0.25136137"
                           y3="6.31348"
                           yFract="0.74804265"
                           z3="6.30914"
                           zFract="0.28393969"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33029"
                           xFract="0.75003436"
                           y3="2.10464"
                           yFract="0.24936493"
                           z3="6.24936"
                           zFract="0.28124932"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00494"
                           xFract="-0.00058531"
                           y3="2.12297"
                           yFract="0.25153673"
                           z3="4.17256"
                           zFract="0.18778398"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22494"
                           xFract="0.50058531"
                           y3="6.33943"
                           yFract="0.7511173"
                           z3="4.23366"
                           zFract="0.19053375"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01932"
                           xFract="-0.0022891"
                           y3="4.21835"
                           yFract="0.4998045"
                           z3="6.33835"
                           zFract="0.28525428"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32283"
                           xFract="0.74915047"
                           y3="6.33652"
                           yFract="0.75077251"
                           z3="6.26486"
                           zFract="0.28194689"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.08564"
                           xFract="0.24711374"
                           y3="4.2487"
                           yFract="0.50340047"
                           z3="8.45303"
                           zFract="0.38042439"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.34178"
                           xFract="0.75139573"
                           y3="-0.13398"
                           yFract="-0.01587441"
                           z3="8.37298"
                           zFract="0.37682178"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00707"
                           xFract="-0.00083768"
                           y3="6.32602"
                           yFract="0.74952844"
                           z3="4.22819"
                           zFract="0.19028758"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34996"
                           xFract="0.75236493"
                           y3="4.35749"
                           yFract="0.51629028"
                           z3="8.37744"
                           zFract="0.3770225"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09477"
                           xFract="0.2481955"
                           y3="2.11493"
                           yFract="0.25058412"
                           z3="6.29741"
                           zFract="0.28341179"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.09733"
                           xFract="0.48546564"
                           y3="2.11451"
                           yFract="0.25053436"
                           z3="8.36945"
                           zFract="0.37666292"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11314"
                           xFract="0.25037204"
                           y3="4.22988"
                           yFract="0.50117062"
                           z3="4.19284"
                           zFract="0.18869667"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3260"
                           xFract="0.74952607"
                           y3="4.23498"
                           yFract="0.50177488"
                           z3="4.20851"
                           zFract="0.18940189"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02598"
                           xFract="0.0030782"
                           y3="6.31917"
                           yFract="0.74871682"
                           z3="8.43557"
                           zFract="0.37963861"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0270"
                           xFract="-0.00319905"
                           y3="-0.00977"
                           yFract="-0.00115758"
                           z3="6.2997"
                           zFract="0.28351485"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.19649"
                           xFract="0.49721445"
                           y3="6.32715"
                           yFract="0.74966232"
                           z3="8.43741"
                           zFract="0.37972142"/>
                     <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"
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                           xFract="-0.00537322"
                           y3="2.06957"
                           yFract="0.24520972"
                           z3="6.33241"
                           zFract="0.28498695"/>
                     <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="0.25603436"
                           y3="-0.03109"
                           yFract="-0.00368365"
                           z3="6.34081"
                           zFract="0.28536499"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00243957"
                           y3="0.04822"
                           yFract="0.00571327"
                           z3="4.17829"
                           zFract="0.18804185"/>
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                           xFract="-0.00044787"
                           y3="0.0353"
                           yFract="0.00418246"
                           z3="8.53852"
                           zFract="0.38427183"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.06418"
                           yFract="0.24457109"
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                           xFract="0.24579739"
                           y3="2.09497"
                           yFract="0.24821919"
                           z3="8.53527"
                           zFract="0.38412556"/>
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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="0.50536374"
                           y3="2.12186"
                           yFract="0.25140521"
                           z3="6.31402"
                           zFract="0.28415932"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74325592"
                           y3="0.11071"
                           yFract="0.0131173"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" 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.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36153"
                           xFract="0.75373578"
                           y3="2.11216"
                           yFract="0.25025592"
                           z3="9.56975"
                           zFract="0.43068182"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23919"
                           xFract="0.5022737"
                           y3="-0.01688"
                           yFract="-0.0020"
                           z3="6.30548"
                           zFract="0.28377498"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32132"
                           xFract="0.74897156"
                           y3="0.00921"
                           yFract="0.00109123"
                           z3="4.18444"
                           zFract="0.18831863"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.09181"
                           xFract="0.01087796"
                           y3="2.12561"
                           yFract="0.25184953"
                           z3="8.39227"
                           zFract="0.37768992"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23825"
                           xFract="0.50216232"
                           y3="4.22726"
                           yFract="0.50086019"
                           z3="6.31171"
                           zFract="0.28405536"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09672"
                           xFract="0.24842654"
                           y3="-0.01231"
                           yFract="-0.00145853"
                           z3="8.39825"
                           zFract="0.37795905"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22957"
                           xFract="0.50113389"
                           y3="2.09522"
                           yFract="0.24824882"
                           z3="4.18431"
                           zFract="0.18831278"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13721"
                           xFract="0.25322393"
                           y3="-0.01397"
                           yFract="-0.00165521"
                           z3="4.1966"
                           zFract="0.18886589"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12221"
                           xFract="0.25144668"
                           y3="6.3133"
                           yFract="0.74802133"
                           z3="6.30811"
                           zFract="0.28389334"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32885"
                           xFract="0.74986374"
                           y3="2.10472"
                           yFract="0.24937441"
                           z3="6.2505"
                           zFract="0.28130063"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00476"
                           xFract="-0.00056398"
                           y3="2.12244"
                           yFract="0.25147393"
                           z3="4.1708"
                           zFract="0.18770477"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22459"
                           xFract="0.50054384"
                           y3="6.33937"
                           yFract="0.75111019"
                           z3="4.23619"
                           zFract="0.19064761"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0202"
                           xFract="-0.00239336"
                           y3="4.21765"
                           yFract="0.49972156"
                           z3="6.34089"
                           zFract="0.28536859"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32176"
                           xFract="0.7490237"
                           y3="6.3373"
                           yFract="0.75086493"
                           z3="6.26313"
                           zFract="0.28186904"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.08622"
                           xFract="0.24718246"
                           y3="4.24783"
                           yFract="0.50329739"
                           z3="8.45717"
                           zFract="0.38061071"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.34206"
                           xFract="0.75142891"
                           y3="-0.13043"
                           yFract="-0.01545379"
                           z3="8.37472"
                           zFract="0.37690009"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.0055"
                           xFract="-0.00065166"
                           y3="6.32604"
                           yFract="0.74953081"
                           z3="4.2282"
                           zFract="0.19028803"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34974"
                           xFract="0.75233886"
                           y3="4.35412"
                           yFract="0.515891"
                           z3="8.37895"
                           zFract="0.37709046"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.0956"
                           xFract="0.24829384"
                           y3="2.11489"
                           yFract="0.25057938"
                           z3="6.29698"
                           zFract="0.28339244"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.0989"
                           xFract="0.48565166"
                           y3="2.11455"
                           yFract="0.2505391"
                           z3="8.36968"
                           zFract="0.37667327"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1139"
                           xFract="0.25046209"
                           y3="4.23025"
                           yFract="0.50121445"
                           z3="4.19336"
                           zFract="0.18872007"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32542"
                           xFract="0.74945735"
                           y3="4.23451"
                           yFract="0.50171919"
                           z3="4.20762"
                           zFract="0.18936184"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02467"
                           xFract="0.00292299"
                           y3="6.31991"
                           yFract="0.7488045"
                           z3="8.44053"
                           zFract="0.37986184"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02815"
                           xFract="-0.00333531"
                           y3="-0.01029"
                           yFract="-0.00121919"
                           z3="6.29903"
                           zFract="0.2834847"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.19789"
                           xFract="0.49738033"
                           y3="6.32724"
                           yFract="0.74967299"
                           z3="8.44351"
                           zFract="0.37999595"/>
                     <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="-0.0446"
                           xFract="-0.00528436"
                           y3="2.06894"
                           yFract="0.24513507"
                           z3="6.33583"
                           zFract="0.28514086"/>
                     <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="2.16257"
                           xFract="0.25622867"
                           y3="-0.03004"
                           yFract="-0.00355924"
                           z3="6.33975"
                           zFract="0.28531728"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.0202"
                           xFract="0.00239336"
                           y3="0.04808"
                           yFract="0.00569668"
                           z3="4.17896"
                           zFract="0.18807201"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00032701"
                           y3="0.0339"
                           yFract="0.00401659"
                           z3="8.53816"
                           zFract="0.38425563"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24966232"
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                           yFract="0.24468009"
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                           xFract="0.24587796"
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                           yFract="0.24834953"
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                           xFract="0.5000"
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                           yFract="0.25157701"
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                           xFract="0.2500"
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                           xFract="0.25739218"
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                           yFract="0.50208768"
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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="0.25172275"
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                           xFract="0.0000"
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                           z3="0.0000"
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                           y3="6.31273"
                           yFract="0.74795379"
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                           yFract="0.24939929"
                           z3="6.25477"
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                           xFract="0.0000"
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                           zFract="0.18742394"/>
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                           y3="6.3300"
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                           y3="6.33922"
                           yFract="0.75109242"
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                           y3="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           zFract="0.28575158"/>
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                           yFract="0.75117417"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="4.24563"
                           yFract="0.50303673"
                           z3="8.47098"
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                     <bond atomRefs2="a41 a71" 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.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.36624"
                           xFract="0.75429384"
                           y3="2.11229"
                           yFract="0.25027133"
                           z3="9.60671"
                           zFract="0.43234518"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23192"
                           xFract="0.50141232"
                           y3="-0.01486"
                           yFract="-0.00176066"
                           z3="6.31857"
                           zFract="0.28436409"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.32472"
                           xFract="0.74937441"
                           y3="0.01814"
                           yFract="0.00214929"
                           z3="4.18036"
                           zFract="0.18813501"/>
                     <atom elementType="Ni"
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                           x3="0.07315"
                           xFract="0.00866706"
                           y3="2.1256"
                           yFract="0.25184834"
                           z3="8.38275"
                           zFract="0.37726148"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22992"
                           xFract="0.50117536"
                           y3="4.21984"
                           yFract="0.49998104"
                           z3="6.31902"
                           zFract="0.28438434"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09635"
                           xFract="0.2483827"
                           y3="-0.00335"
                           yFract="-0.00039692"
                           z3="8.41046"
                           zFract="0.37850855"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22985"
                           xFract="0.50116706"
                           y3="2.09543"
                           yFract="0.2482737"
                           z3="4.18017"
                           zFract="0.18812646"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.13924"
                           xFract="0.25346445"
                           y3="-0.01345"
                           yFract="-0.0015936"
                           z3="4.19809"
                           zFract="0.18893294"/>
                     <atom elementType="Mg"
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                           x3="2.12487"
                           xFract="0.25176185"
                           y3="6.31198"
                           yFract="0.74786493"
                           z3="6.30599"
                           zFract="0.28379793"/>
                     <atom elementType="Mg"
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                           x3="6.32319"
                           xFract="0.74919313"
                           y3="2.10479"
                           yFract="0.2493827"
                           z3="6.25002"
                           zFract="0.28127903"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="-0.00041943"
                           y3="2.12179"
                           yFract="0.25139692"
                           z3="4.16494"
                           zFract="0.18744104"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50048815"
                           y3="6.33898"
                           yFract="0.75106398"
                           z3="4.24707"
                           zFract="0.19113726"/>
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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="-0.0026718"
                           y3="4.21604"
                           yFract="0.49953081"
                           z3="6.35158"
                           zFract="0.28584968"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74852962"
                           y3="6.34054"
                           yFract="0.75124882"
                           z3="6.25706"
                           zFract="0.28159586"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.08746"
                           xFract="0.24732938"
                           y3="4.24266"
                           yFract="0.50268483"
                           z3="8.47465"
                           zFract="0.38139739"/>
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                           x3="6.34371"
                           xFract="0.75162441"
                           y3="-0.11998"
                           yFract="-0.01421564"
                           z3="8.38223"
                           zFract="0.37723807"/>
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                           xFract="-0.0000545"
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                           yFract="0.74939336"
                           z3="4.22852"
                           zFract="0.19030243"/>
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                           xFract="0.75236611"
                           y3="4.34468"
                           yFract="0.51477251"
                           z3="8.38551"
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                           yFract="0.25056161"
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                           xFract="0.48609242"
                           y3="2.11492"
                           yFract="0.25058294"
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                           y3="4.23106"
                           yFract="0.50131043"
                           z3="4.1956"
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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.16">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75457109"
                           y3="2.11279"
                           yFract="0.25033057"
                           z3="9.62637"
                           zFract="0.43322997"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.22876"
                           xFract="0.50103791"
                           y3="-0.01957"
                           yFract="-0.00231872"
                           z3="6.3176"
                           zFract="0.28432043"/>
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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="0.74933886"
                           y3="0.01758"
                           yFract="0.00208294"
                           z3="4.1785"
                           zFract="0.18805131"/>
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                           xFract="0.00939336"
                           y3="2.12881"
                           yFract="0.25222867"
                           z3="8.39246"
                           zFract="0.37769847"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.50055095"
                           y3="4.22157"
                           yFract="0.50018602"
                           z3="6.31852"
                           zFract="0.28436184"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09314"
                           xFract="0.24800237"
                           y3="0.00477"
                           yFract="0.00056517"
                           z3="8.4169"
                           zFract="0.37879838"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22871"
                           xFract="0.50103199"
                           y3="2.09476"
                           yFract="0.24819431"
                           z3="4.1755"
                           zFract="0.18791629"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.14115"
                           xFract="0.25369076"
                           y3="-0.01232"
                           yFract="-0.00145972"
                           z3="4.19851"
                           zFract="0.18895185"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12554"
                           xFract="0.25184123"
                           y3="6.30972"
                           yFract="0.74759716"
                           z3="6.30997"
                           zFract="0.28397705"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32092"
                           xFract="0.74892417"
                           y3="2.10437"
                           yFract="0.24933294"
                           z3="6.23575"
                           zFract="0.28063681"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00167"
                           xFract="-0.00019787"
                           y3="2.12539"
                           yFract="0.25182346"
                           z3="4.1661"
                           zFract="0.18749325"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.22621"
                           xFract="0.50073578"
                           y3="6.33827"
                           yFract="0.75097986"
                           z3="4.25446"
                           zFract="0.19146985"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
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                           xFract="-0.00237204"
                           y3="4.21838"
                           yFract="0.49980806"
                           z3="6.35814"
                           zFract="0.28614491"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.3157"
                           xFract="0.74830569"
                           y3="6.34242"
                           yFract="0.75147156"
                           z3="6.25788"
                           zFract="0.28163276"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.08555"
                           xFract="0.24710308"
                           y3="4.23373"
                           yFract="0.50162678"
                           z3="8.48564"
                           zFract="0.38189199"/>
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                           id="a31"
                           x3="6.34604"
                           xFract="0.75190047"
                           y3="-0.12427"
                           yFract="-0.01472393"
                           z3="8.38871"
                           zFract="0.3775297"/>
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                           id="a32"
                           x3="-0.00103"
                           xFract="-0.00012204"
                           y3="6.32092"
                           yFract="0.74892417"
                           z3="4.22929"
                           zFract="0.19033708"/>
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                           x3="6.35303"
                           xFract="0.75272867"
                           y3="4.35009"
                           yFract="0.51541351"
                           z3="8.39125"
                           zFract="0.37764401"/>
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                           xFract="0.24840047"
                           y3="2.11477"
                           yFract="0.25056517"
                           z3="6.30075"
                           zFract="0.28356211"/>
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                           xFract="0.48545498"
                           y3="2.11564"
                           yFract="0.25066825"
                           z3="8.37831"
                           zFract="0.37706166"/>
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                           id="a36"
                           x3="2.11653"
                           xFract="0.2507737"
                           y3="4.22956"
                           yFract="0.5011327"
                           z3="4.1979"
                           zFract="0.18892439"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32433"
                           xFract="0.7493282"
                           y3="4.23458"
                           yFract="0.50172749"
                           z3="4.19972"
                           zFract="0.1890063"/>
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                           xFract="0.00098223"
                           y3="6.32215"
                           yFract="0.74906991"
                           z3="8.47526"
                           zFract="0.38142484"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00356043"
                           y3="-0.0181"
                           yFract="-0.00214455"
                           z3="6.29807"
                           zFract="0.28344149"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21502"
                           xFract="0.49940995"
                           y3="6.3262"
                           yFract="0.74954976"
                           z3="8.4808"
                           zFract="0.38167417"/>
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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="-0.00599408"
                           y3="2.06961"
                           yFract="0.24521445"
                           z3="6.34589"
                           zFract="0.28559361"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25688626"
                           y3="-0.02803"
                           yFract="-0.00332109"
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                           zFract="0.28527678"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.02055"
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                     <bond atomRefs2="a30 a51" order="S"/>
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                     <bond atomRefs2="a34 a50" order="S"/>
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
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                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
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                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" 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.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.36967"
                           xFract="0.75470024"
                           y3="2.11318"
                           yFract="0.25037678"
                           z3="9.64624"
                           zFract="0.43412421"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22767"
                           xFract="0.50090877"
                           y3="-0.02226"
                           yFract="-0.00263744"
                           z3="6.31664"
                           zFract="0.28427723"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32436"
                           xFract="0.74933175"
                           y3="0.01684"
                           yFract="0.00199526"
                           z3="4.17786"
                           zFract="0.1880225"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.08176"
                           xFract="0.0096872"
                           y3="2.13067"
                           yFract="0.25244905"
                           z3="8.39816"
                           zFract="0.377955"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22274"
                           xFract="0.50032464"
                           y3="4.22261"
                           yFract="0.50030924"
                           z3="6.31827"
                           zFract="0.28435059"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09158"
                           xFract="0.24781754"
                           y3="0.00783"
                           yFract="0.00092773"
                           z3="8.41971"
                           zFract="0.37892484"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22811"
                           xFract="0.5009609"
                           y3="2.09459"
                           yFract="0.24817417"
                           z3="4.17358"
                           zFract="0.18782988"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.14188"
                           xFract="0.25377725"
                           y3="-0.01194"
                           yFract="-0.00141469"
                           z3="4.19864"
                           zFract="0.1889577"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12584"
                           xFract="0.25187678"
                           y3="6.30855"
                           yFract="0.74745853"
                           z3="6.31293"
                           zFract="0.28411026"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31981"
                           xFract="0.74879265"
                           y3="2.10432"
                           yFract="0.24932701"
                           z3="6.22889"
                           zFract="0.28032808"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00076"
                           xFract="-0.00009005"
                           y3="2.12728"
                           yFract="0.25204739"
                           z3="4.16703"
                           zFract="0.1875351"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22745"
                           xFract="0.5008827"
                           y3="6.33773"
                           yFract="0.75091588"
                           z3="4.25861"
                           zFract="0.19165662"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01867"
                           xFract="-0.00221209"
                           y3="4.21948"
                           yFract="0.49993839"
                           z3="6.36166"
                           zFract="0.28630333"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31483"
                           xFract="0.74820261"
                           y3="6.34333"
                           yFract="0.75157938"
                           z3="6.25831"
                           zFract="0.28165212"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.08459"
                           xFract="0.24698934"
                           y3="4.23023"
                           yFract="0.50121209"
                           z3="8.49104"
                           zFract="0.38213501"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.34704"
                           xFract="0.75201896"
                           y3="-0.12599"
                           yFract="-0.01492773"
                           z3="8.39215"
                           zFract="0.37768452"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00141"
                           xFract="-0.00016706"
                           y3="6.31876"
                           yFract="0.74866825"
                           z3="4.22979"
                           zFract="0.19035959"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35451"
                           xFract="0.75290403"
                           y3="4.35238"
                           yFract="0.51568483"
                           z3="8.39439"
                           zFract="0.37778533"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09564"
                           xFract="0.24829858"
                           y3="2.11482"
                           yFract="0.25057109"
                           z3="6.30271"
                           zFract="0.28365032"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.09561"
                           xFract="0.48526185"
                           y3="2.11615"
                           yFract="0.25072867"
                           z3="8.38172"
                           zFract="0.37721512"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11639"
                           xFract="0.25075711"
                           y3="4.22882"
                           yFract="0.50104502"
                           z3="4.19896"
                           zFract="0.1889721"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32482"
                           xFract="0.74938626"
                           y3="4.23536"
                           yFract="0.50181991"
                           z3="4.19831"
                           zFract="0.18894284"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00423"
                           xFract="0.00050118"
                           y3="6.3218"
                           yFract="0.74902844"
                           z3="8.48204"
                           zFract="0.38172997"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02923"
                           xFract="-0.00346327"
                           y3="-0.02028"
                           yFract="-0.00240284"
                           z3="6.29885"
                           zFract="0.2834766"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21933"
                           xFract="0.49992062"
                           y3="6.32553"
                           yFract="0.74947038"
                           z3="8.48693"
                           zFract="0.38195005"/>
                     <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="-0.0538"
                           xFract="-0.00637441"
                           y3="2.07136"
                           yFract="0.2454218"
                           z3="6.3454"
                           zFract="0.28557156"/>
                     <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="2.16811"
                           xFract="0.25688507"
                           y3="-0.02878"
                           yFract="-0.00340995"
                           z3="6.34001"
                           zFract="0.28532898"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00251185"
                           y3="0.04716"
                           yFract="0.00558768"
                           z3="4.18785"
                           zFract="0.1884721"/>
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                           y3="0.02349"
                           yFract="0.00278318"
                           z3="8.52525"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           yFract="0.24908649"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           y3="2.13267"
                           yFract="0.25268602"
                           z3="6.3090"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.01254265"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00598104"
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                           yFract="0.00566114"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.08943"
                           yFract="0.2475628"
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                           xFract="0.75544194"
                           y3="2.10563"
                           yFract="0.24948223"
                           z3="8.68404"
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                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" 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.20">
                  <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="6.37161"
                           xFract="0.75493009"
                           y3="2.11395"
                           yFract="0.25046801"
                           z3="9.68026"
                           zFract="0.43565527"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22625"
                           xFract="0.50074052"
                           y3="-0.02689"
                           yFract="-0.00318602"
                           z3="6.3150"
                           zFract="0.28420342"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32444"
                           xFract="0.74934123"
                           y3="0.01536"
                           yFract="0.00181991"
                           z3="4.17711"
                           zFract="0.18798875"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.08458"
                           xFract="0.01002133"
                           y3="2.13405"
                           yFract="0.25284953"
                           z3="8.40838"
                           zFract="0.37841494"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22026"
                           xFract="0.50003081"
                           y3="4.22414"
                           yFract="0.50049052"
                           z3="6.3182"
                           zFract="0.28434743"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08904"
                           xFract="0.24751659"
                           y3="0.0120"
                           yFract="0.0014218"
                           z3="8.42417"
                           zFract="0.37912556"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22705"
                           xFract="0.50083531"
                           y3="2.09448"
                           yFract="0.24816114"
                           z3="4.17077"
                           zFract="0.18770342"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.14284"
                           xFract="0.253891"
                           y3="-0.01156"
                           yFract="-0.00136967"
                           z3="4.19887"
                           zFract="0.18896805"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12637"
                           xFract="0.25193957"
                           y3="6.30651"
                           yFract="0.74721682"
                           z3="6.31899"
                           zFract="0.28438299"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31786"
                           xFract="0.74856161"
                           y3="2.10441"
                           yFract="0.24933768"
                           z3="6.21796"
                           zFract="0.27983618"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00075"
                           xFract="0.00008886"
                           y3="2.13048"
                           yFract="0.25242654"
                           z3="4.16892"
                           zFract="0.18762016"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22969"
                           xFract="0.5011481"
                           y3="6.33664"
                           yFract="0.75078673"
                           z3="4.26618"
                           zFract="0.1919973"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01642"
                           xFract="-0.0019455"
                           y3="4.22114"
                           yFract="0.50013507"
                           z3="6.36816"
                           zFract="0.28659586"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31342"
                           xFract="0.74803555"
                           y3="6.34489"
                           yFract="0.75176422"
                           z3="6.25892"
                           zFract="0.28167957"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.08299"
                           xFract="0.24679976"
                           y3="4.22536"
                           yFract="0.50063507"
                           z3="8.5004"
                           zFract="0.38255626"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.34851"
                           xFract="0.75219313"
                           y3="-0.12809"
                           yFract="-0.01517654"
                           z3="8.39831"
                           zFract="0.37796175"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00196"
                           xFract="-0.00023223"
                           y3="6.31496"
                           yFract="0.74821801"
                           z3="4.23081"
                           zFract="0.19040549"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3569"
                           xFract="0.7531872"
                           y3="4.35548"
                           yFract="0.51605213"
                           z3="8.40013"
                           zFract="0.37804365"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09405"
                           xFract="0.24811019"
                           y3="2.11491"
                           yFract="0.25058175"
                           z3="6.30583"
                           zFract="0.28379073"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.09422"
                           xFract="0.48509716"
                           y3="2.11711"
                           yFract="0.25084242"
                           z3="8.38779"
                           zFract="0.3774883"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11603"
                           xFract="0.25071445"
                           y3="4.22763"
                           yFract="0.50090403"
                           z3="4.20078"
                           zFract="0.18905401"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32578"
                           xFract="0.7495"
                           y3="4.23689"
                           yFract="0.50200118"
                           z3="4.19648"
                           zFract="0.18886049"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00198"
                           xFract="-0.0002346"
                           y3="6.32098"
                           yFract="0.74893128"
                           z3="8.49392"
                           zFract="0.38226463"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02798"
                           xFract="-0.00331517"
                           y3="-0.02384"
                           yFract="-0.00282464"
                           z3="6.30042"
                           zFract="0.28354725"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22601"
                           xFract="0.50071209"
                           y3="6.32424"
                           yFract="0.74931754"
                           z3="8.4976"
                           zFract="0.38243024"/>
                     <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="-0.05904"
                           xFract="-0.00699526"
                           y3="2.07499"
                           yFract="0.2458519"
                           z3="6.34504"
                           zFract="0.28555536"/>
                     <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="2.16816"
                           xFract="0.256891"
                           y3="-0.03017"
                           yFract="-0.00357464"
                           z3="6.34208"
                           zFract="0.28542214"/>
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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="0.02232"
                           xFract="0.00264455"
                           y3="0.04679"
                           yFract="0.00554384"
                           z3="4.19138"
                           zFract="0.18863096"/>
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                           id="a48"
                           x3="-0.00357"
                           xFract="-0.00042299"
                           y3="0.02067"
                           yFract="0.00244905"
                           z3="8.51898"
                           zFract="0.38339244"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="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.21">
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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="0.75503555"
                           y3="2.11445"
                           yFract="0.25052725"
                           z3="9.6929"
                           zFract="0.43622412"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22691"
                           xFract="0.50081872"
                           y3="-0.02867"
                           yFract="-0.00339692"
                           z3="6.31447"
                           zFract="0.28417957"/>
                     <atom elementType="Ni"
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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="6.32492"
                           xFract="0.7493981"
                           y3="0.01423"
                           yFract="0.00168602"
                           z3="4.17773"
                           zFract="0.18801665"/>
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                           xFract="0.00970735"
                           y3="2.13583"
                           yFract="0.25306043"
                           z3="8.41335"
                           zFract="0.37863861"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2214"
                           xFract="0.50016588"
                           y3="4.22405"
                           yFract="0.50047986"
                           z3="6.31916"
                           zFract="0.28439064"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08844"
                           xFract="0.2474455"
                           y3="0.01078"
                           yFract="0.00127725"
                           z3="8.42492"
                           zFract="0.37915932"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22661"
                           xFract="0.50078318"
                           y3="2.09491"
                           yFract="0.24821209"
                           z3="4.17103"
                           zFract="0.18771512"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.14246"
                           xFract="0.25384597"
                           y3="-0.01212"
                           yFract="-0.00143602"
                           z3="4.19896"
                           zFract="0.1889721"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12657"
                           xFract="0.25196327"
                           y3="6.30571"
                           yFract="0.74712204"
                           z3="6.32389"
                           zFract="0.28460351"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31699"
                           xFract="0.74845853"
                           y3="2.10494"
                           yFract="0.24940047"
                           z3="6.21602"
                           zFract="0.27974887"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00115"
                           xFract="0.00013626"
                           y3="2.13155"
                           yFract="0.25255332"
                           z3="4.17038"
                           zFract="0.18768587"/>
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.23086"
                           xFract="0.50128673"
                           y3="6.33577"
                           yFract="0.75068365"
                           z3="4.27022"
                           zFract="0.19217912"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00186848"
                           y3="4.22121"
                           yFract="0.50014336"
                           z3="6.37185"
                           zFract="0.28676193"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.31309"
                           xFract="0.74799645"
                           y3="6.3455"
                           yFract="0.75183649"
                           z3="6.25885"
                           zFract="0.28167642"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="2.08256"
                           xFract="0.24674882"
                           y3="4.22654"
                           yFract="0.50077488"
                           z3="8.50421"
                           zFract="0.38272772"/>
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                           x3="6.34846"
                           xFract="0.7521872"
                           y3="-0.12666"
                           yFract="-0.01500711"
                           z3="8.40132"
                           zFract="0.37809721"/>
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                           xFract="-0.00022275"
                           y3="6.31324"
                           yFract="0.74801422"
                           z3="4.23167"
                           zFract="0.19044419"/>
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                           xFract="0.75325118"
                           y3="4.35451"
                           yFract="0.5159372"
                           z3="8.40325"
                           zFract="0.37818407"/>
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                           xFract="0.24800592"
                           y3="2.11496"
                           yFract="0.25058768"
                           z3="6.30635"
                           zFract="0.28381413"/>
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                           xFract="0.48547512"
                           y3="2.11772"
                           yFract="0.25091469"
                           z3="8.39064"
                           zFract="0.37761656"/>
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                           xFract="0.25066469"
                           y3="4.22742"
                           yFract="0.50087915"
                           z3="4.20142"
                           zFract="0.18908281"/>
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                           xFract="0.74957583"
                           y3="4.23791"
                           yFract="0.50212204"
                           z3="4.19733"
                           zFract="0.18889874"/>
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                           y3="6.32009"
                           yFract="0.74882583"
                           z3="8.49902"
                           zFract="0.38249415"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="-0.02473"
                           yFract="-0.00293009"
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                           zFract="0.28360126"/>
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                           x3="4.2267"
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                     <bond atomRefs2="a40 a43" 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.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.37784"
                           xFract="0.75566825"
                           y3="2.11744"
                           yFract="0.25088152"
                           z3="9.76875"
                           zFract="0.43963771"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2309"
                           xFract="0.50129147"
                           y3="-0.03932"
                           yFract="-0.00465877"
                           z3="6.31124"
                           zFract="0.2840342"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32783"
                           xFract="0.74974289"
                           y3="0.00743"
                           yFract="0.00088033"
                           z3="4.18147"
                           zFract="0.18818497"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.06598"
                           xFract="0.00781754"
                           y3="2.14653"
                           yFract="0.2543282"
                           z3="8.44318"
                           zFract="0.3799811"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22819"
                           xFract="0.50097038"
                           y3="4.22354"
                           yFract="0.50041943"
                           z3="6.32491"
                           zFract="0.28464941"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08487"
                           xFract="0.24702251"
                           y3="0.00344"
                           yFract="0.00040758"
                           z3="8.42946"
                           zFract="0.37936364"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22393"
                           xFract="0.50046564"
                           y3="2.09753"
                           yFract="0.24852251"
                           z3="4.17258"
                           zFract="0.18778488"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1402"
                           xFract="0.2535782"
                           y3="-0.01547"
                           yFract="-0.00183294"
                           z3="4.19952"
                           zFract="0.1889973"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12778"
                           xFract="0.25210664"
                           y3="6.30088"
                           yFract="0.74654976"
                           z3="6.35328"
                           zFract="0.28592619"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31178"
                           xFract="0.74784123"
                           y3="2.10814"
                           yFract="0.24977962"
                           z3="6.20441"
                           zFract="0.27922637"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00356"
                           xFract="0.0004218"
                           y3="2.13796"
                           yFract="0.2533128"
                           z3="4.17914"
                           zFract="0.18808011"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23786"
                           xFract="0.50211611"
                           y3="6.33057"
                           yFract="0.75006754"
                           z3="4.29444"
                           zFract="0.19326913"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01186"
                           xFract="-0.00140521"
                           y3="4.22161"
                           yFract="0.50019076"
                           z3="6.39399"
                           zFract="0.28775833"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31114"
                           xFract="0.7477654"
                           y3="6.34915"
                           yFract="0.75226896"
                           z3="6.25845"
                           zFract="0.28165842"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.08002"
                           xFract="0.24644787"
                           y3="4.23361"
                           yFract="0.50161256"
                           z3="8.52703"
                           zFract="0.38375473"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.34813"
                           xFract="0.7521481"
                           y3="-0.11807"
                           yFract="-0.01398934"
                           z3="8.41936"
                           zFract="0.37890909"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00144"
                           xFract="-0.00017062"
                           y3="6.30292"
                           yFract="0.74679147"
                           z3="4.23685"
                           zFract="0.19067732"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36067"
                           xFract="0.75363389"
                           y3="4.34866"
                           yFract="0.51524408"
                           z3="8.42198"
                           zFract="0.379027"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08789"
                           xFract="0.24738033"
                           y3="2.11523"
                           yFract="0.25061967"
                           z3="6.30948"
                           zFract="0.283955"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.11651"
                           xFract="0.48773815"
                           y3="2.12138"
                           yFract="0.25134834"
                           z3="8.40768"
                           zFract="0.37838344"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11305"
                           xFract="0.25036137"
                           y3="4.22617"
                           yFract="0.50073104"
                           z3="4.2053"
                           zFract="0.18925743"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3303"
                           xFract="0.75003555"
                           y3="4.24409"
                           yFract="0.50285427"
                           z3="4.20241"
                           zFract="0.18912736"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00408"
                           xFract="-0.00048341"
                           y3="6.31479"
                           yFract="0.74819787"
                           z3="8.52962"
                           zFract="0.38387129"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
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                           xFract="-0.00325"
                           y3="-0.03006"
                           yFract="-0.00356161"
                           z3="6.3088"
                           zFract="0.28392439"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23084"
                           xFract="0.50128436"
                           y3="6.3183"
                           yFract="0.74861374"
                           z3="8.52859"
                           zFract="0.38382493"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00804621"
                           y3="2.09605"
                           yFract="0.24834716"
                           z3="6.35271"
                           zFract="0.28590054"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.16908"
                           xFract="0.2570"
                           y3="-0.03616"
                           yFract="-0.00428436"
                           z3="6.34891"
                           zFract="0.28572952"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00300829"
                           y3="0.04552"
                           yFract="0.00539336"
                           z3="4.20322"
                           zFract="0.18916382"/>
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                           xFract="0.00008412"
                           y3="0.01239"
                           yFract="0.00146801"
                           z3="8.49888"
                           zFract="0.38248785"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24910545"
                           y3="2.06926"
                           yFract="0.24517299"
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                           zFract="0.18928038"/>
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                           xFract="0.24460664"
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                           yFract="0.24862678"
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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="0.50447038"
                           y3="2.14905"
                           yFract="0.25462678"
                           z3="6.32346"
                           zFract="0.28458416"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74002607"
                           y3="0.10365"
                           yFract="0.01228081"
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                           zFract="0.28676958"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.37961"
                           xFract="0.75587796"
                           y3="2.11844"
                           yFract="0.2510"
                           z3="9.79397"
                           zFract="0.44077273"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23223"
                           xFract="0.50144905"
                           y3="-0.04287"
                           yFract="-0.00507938"
                           z3="6.31017"
                           zFract="0.28398605"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3288"
                           xFract="0.74985782"
                           y3="0.00516"
                           yFract="0.00061137"
                           z3="4.18271"
                           zFract="0.18824077"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.06068"
                           xFract="0.00718957"
                           y3="2.15008"
                           yFract="0.25474882"
                           z3="8.4531"
                           zFract="0.38042754"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23045"
                           xFract="0.50123815"
                           y3="4.22338"
                           yFract="0.50040047"
                           z3="6.32682"
                           zFract="0.28473537"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08369"
                           xFract="0.2468827"
                           y3="0.0010"
                           yFract="0.00011848"
                           z3="8.43097"
                           zFract="0.37943159"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22304"
                           xFract="0.50036019"
                           y3="2.09839"
                           yFract="0.24862441"
                           z3="4.17309"
                           zFract="0.18780783"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13945"
                           xFract="0.25348934"
                           y3="-0.01659"
                           yFract="-0.00196564"
                           z3="4.1997"
                           zFract="0.1890054"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12818"
                           xFract="0.25215403"
                           y3="6.29928"
                           yFract="0.74636019"
                           z3="6.36305"
                           zFract="0.28636589"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31005"
                           xFract="0.74763626"
                           y3="2.10921"
                           yFract="0.2499064"
                           z3="6.20055"
                           zFract="0.27905266"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00436"
                           xFract="0.00051659"
                           y3="2.14009"
                           yFract="0.25356517"
                           z3="4.18205"
                           zFract="0.18821107"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24018"
                           xFract="0.502391"
                           y3="6.32884"
                           yFract="0.74986256"
                           z3="4.3025"
                           zFract="0.19363186"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01056"
                           xFract="-0.00125118"
                           y3="4.22174"
                           yFract="0.50020616"
                           z3="6.40135"
                           zFract="0.28808956"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31049"
                           xFract="0.74768839"
                           y3="6.35036"
                           yFract="0.75241232"
                           z3="6.25831"
                           zFract="0.28165212"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.07917"
                           xFract="0.24634716"
                           y3="4.23596"
                           yFract="0.501891"
                           z3="8.53462"
                           zFract="0.38409631"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.34802"
                           xFract="0.75213507"
                           y3="-0.11522"
                           yFract="-0.01365166"
                           z3="8.42536"
                           zFract="0.37917912"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.0013"
                           xFract="-0.00015403"
                           y3="6.29949"
                           yFract="0.74638507"
                           z3="4.23856"
                           zFract="0.19075428"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36174"
                           xFract="0.75376066"
                           y3="4.34672"
                           yFract="0.51501422"
                           z3="8.42821"
                           zFract="0.37930738"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08613"
                           xFract="0.2471718"
                           y3="2.11532"
                           yFract="0.25063033"
                           z3="6.31052"
                           zFract="0.2840018"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.12285"
                           xFract="0.48848934"
                           y3="2.1226"
                           yFract="0.25149289"
                           z3="8.41335"
                           zFract="0.37863861"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1122"
                           xFract="0.25026066"
                           y3="4.22575"
                           yFract="0.50068128"
                           z3="4.20658"
                           zFract="0.18931503"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33158"
                           xFract="0.7501872"
                           y3="4.24614"
                           yFract="0.50309716"
                           z3="4.2041"
                           zFract="0.18920342"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00468"
                           xFract="-0.0005545"
                           y3="6.31303"
                           yFract="0.74798934"
                           z3="8.5398"
                           zFract="0.38432943"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02727"
                           xFract="-0.00323104"
                           y3="-0.03183"
                           yFract="-0.00377133"
                           z3="6.31119"
                           zFract="0.28403195"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23222"
                           xFract="0.50144787"
                           y3="6.3166"
                           yFract="0.74841232"
                           z3="8.53742"
                           zFract="0.38422232"/>
                     <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="-0.07044"
                           xFract="-0.00834597"
                           y3="2.10205"
                           yFract="0.24905806"
                           z3="6.35489"
                           zFract="0.28599865"/>
                     <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="2.16935"
                           xFract="0.25703199"
                           y3="-0.03787"
                           yFract="-0.00448697"
                           z3="6.35085"
                           zFract="0.28581683"/>
                     <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="0.02626"
                           xFract="0.00311137"
                           y3="0.04516"
                           yFract="0.00535071"
                           z3="4.20659"
                           zFract="0.18931548"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00192"
                           xFract="0.00022749"
                           y3="0.01004"
                           yFract="0.00118957"
                           z3="8.49315"
                           zFract="0.38222997"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24923223"
                           y3="2.06915"
                           yFract="0.24515995"
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                           xFract="0.24436374"
                           y3="2.09716"
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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="0.50452962"
                           y3="2.15293"
                           yFract="0.25508649"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.25849645"
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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.26">
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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="0.75604265"
                           y3="2.11966"
                           yFract="0.25114455"
                           z3="9.81584"
                           zFract="0.44175698"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5011173"
                           y3="-0.03988"
                           yFract="-0.00472512"
                           z3="6.31536"
                           zFract="0.28421962"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           x3="6.32935"
                           xFract="0.74992299"
                           y3="0.00664"
                           yFract="0.00078673"
                           z3="4.18444"
                           zFract="0.18831863"/>
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                           xFract="0.00663033"
                           y3="2.15213"
                           yFract="0.25499171"
                           z3="8.45769"
                           zFract="0.38063411"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22811"
                           xFract="0.5009609"
                           y3="4.21854"
                           yFract="0.49982701"
                           z3="6.33534"
                           zFract="0.28511881"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08772"
                           xFract="0.24736019"
                           y3="0.00077"
                           yFract="0.00009123"
                           z3="8.42727"
                           zFract="0.37926508"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22262"
                           xFract="0.50031043"
                           y3="2.0993"
                           yFract="0.24873223"
                           z3="4.17751"
                           zFract="0.18800675"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1383"
                           xFract="0.25335308"
                           y3="-0.02026"
                           yFract="-0.00240047"
                           z3="4.20244"
                           zFract="0.18912871"/>
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                           id="a16"
                           x3="2.12863"
                           xFract="0.25220735"
                           y3="6.29821"
                           yFract="0.74623341"
                           z3="6.36771"
                           zFract="0.28657561"/>
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                           x3="6.30943"
                           xFract="0.7475628"
                           y3="2.11011"
                           yFract="0.25001303"
                           z3="6.20667"
                           zFract="0.27932808"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00307"
                           xFract="0.00036374"
                           y3="2.1388"
                           yFract="0.25341232"
                           z3="4.18289"
                           zFract="0.18824887"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.23916"
                           xFract="0.50227014"
                           y3="6.32731"
                           yFract="0.74968128"
                           z3="4.30766"
                           zFract="0.19386409"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00135427"
                           y3="4.21708"
                           yFract="0.49965403"
                           z3="6.40901"
                           zFract="0.28843429"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3123"
                           xFract="0.74790284"
                           y3="6.35131"
                           yFract="0.75252488"
                           z3="6.25971"
                           zFract="0.28171512"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="2.08157"
                           xFract="0.24663152"
                           y3="4.23707"
                           yFract="0.50202251"
                           z3="8.5360"
                           zFract="0.38415842"/>
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                           xFract="0.75180924"
                           y3="-0.11424"
                           yFract="-0.01353555"
                           z3="8.43233"
                           zFract="0.3794928"/>
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                           xFract="0.00037678"
                           y3="6.29893"
                           yFract="0.74631872"
                           z3="4.24203"
                           zFract="0.19091044"/>
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                           xFract="0.75361848"
                           y3="4.3473"
                           yFract="0.51508294"
                           z3="8.4379"
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                           xFract="0.24732701"
                           y3="2.11553"
                           yFract="0.25065521"
                           z3="6.31632"
                           zFract="0.28426283"/>
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                           xFract="0.48896327"
                           y3="2.12182"
                           yFract="0.25140047"
                           z3="8.41613"
                           zFract="0.37876373"/>
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                           xFract="0.2503282"
                           y3="4.2293"
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                     <bond atomRefs2="a40 a47" 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.28">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.38553"
                           xFract="0.75657938"
                           y3="2.12442"
                           yFract="0.25170853"
                           z3="9.90702"
                           zFract="0.44586049"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22171"
                           xFract="0.50020261"
                           y3="-0.02927"
                           yFract="-0.00346801"
                           z3="6.33195"
                           zFract="0.28496625"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32938"
                           xFract="0.74992654"
                           y3="0.01122"
                           yFract="0.00132938"
                           z3="4.19017"
                           zFract="0.18857651"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04318"
                           xFract="0.00511611"
                           y3="2.15824"
                           yFract="0.25571564"
                           z3="8.47391"
                           zFract="0.38136409"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22074"
                           xFract="0.50008768"
                           y3="4.2058"
                           yFract="0.49831754"
                           z3="6.36603"
                           zFract="0.2865"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10109"
                           xFract="0.24894431"
                           y3="0.00118"
                           yFract="0.00013981"
                           z3="8.41409"
                           zFract="0.37867192"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22066"
                           xFract="0.5000782"
                           y3="2.10181"
                           yFract="0.24902962"
                           z3="4.19149"
                           zFract="0.18863591"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13601"
                           xFract="0.25308175"
                           y3="-0.03088"
                           yFract="-0.00365877"
                           z3="4.2127"
                           zFract="0.18959046"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13002"
                           xFract="0.25237204"
                           y3="6.29385"
                           yFract="0.74571682"
                           z3="6.38169"
                           zFract="0.28720477"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30871"
                           xFract="0.74747749"
                           y3="2.11301"
                           yFract="0.25035664"
                           z3="6.22485"
                           zFract="0.28014626"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00058"
                           xFract="-0.00006872"
                           y3="2.13463"
                           yFract="0.25291825"
                           z3="4.18465"
                           zFract="0.18832808"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.23566"
                           xFract="0.50185545"
                           y3="6.32288"
                           yFract="0.7491564"
                           z3="4.32389"
                           zFract="0.19459451"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01555"
                           xFract="-0.00184242"
                           y3="4.20061"
                           yFract="0.49770261"
                           z3="6.43464"
                           zFract="0.28958776"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31816"
                           xFract="0.74859716"
                           y3="6.35434"
                           yFract="0.75288389"
                           z3="6.26544"
                           zFract="0.281973"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.0893"
                           xFract="0.24754739"
                           y3="4.23927"
                           yFract="0.50228318"
                           z3="8.53913"
                           zFract="0.38429928"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33633"
                           xFract="0.75075"
                           y3="-0.11428"
                           yFract="-0.01354028"
                           z3="8.45605"
                           zFract="0.38056031"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01584"
                           xFract="0.00187678"
                           y3="6.29739"
                           yFract="0.74613626"
                           z3="4.25409"
                           zFract="0.1914532"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3570"
                           xFract="0.75319905"
                           y3="4.35291"
                           yFract="0.51574763"
                           z3="8.47239"
                           zFract="0.38129568"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09167"
                           xFract="0.2478282"
                           y3="2.11627"
                           yFract="0.25074289"
                           z3="6.33711"
                           zFract="0.28519847"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.13639"
                           xFract="0.4900936"
                           y3="2.11906"
                           yFract="0.25107346"
                           z3="8.42633"
                           zFract="0.37922277"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11486"
                           xFract="0.25057583"
                           y3="4.24011"
                           yFract="0.5023827"
                           z3="4.21949"
                           zFract="0.18989604"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33304"
                           xFract="0.75036019"
                           y3="4.25054"
                           yFract="0.50361848"
                           z3="4.22602"
                           zFract="0.19018992"/>
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                           id="a38"
                           x3="-0.01175"
                           xFract="-0.00139218"
                           y3="6.30918"
                           yFract="0.74753318"
                           z3="8.56727"
                           zFract="0.38556571"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="-0.03655"
                           xFract="-0.00433057"
                           y3="-0.0323"
                           yFract="-0.00382701"
                           z3="6.33086"
                           zFract="0.28491719"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2377"
                           xFract="0.50209716"
                           y3="6.31293"
                           yFract="0.74797749"
                           z3="8.56418"
                           zFract="0.38542664"/>
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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"
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                           xFract="-0.00910545"
                           y3="2.13338"
                           yFract="0.25277014"
                           z3="6.38833"
                           zFract="0.2875036"/>
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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="2.16608"
                           xFract="0.25664455"
                           y3="-0.05562"
                           yFract="-0.00659005"
                           z3="6.34431"
                           zFract="0.2855225"/>
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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="0.01841"
                           xFract="0.00218128"
                           y3="0.04662"
                           yFract="0.0055237"
                           z3="4.22704"
                           zFract="0.19023582"/>
                     <atom elementType="O"
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                           xFract="0.000859"
                           y3="0.00001"
                           yFract="0.00000118"
                           z3="8.48197"
                           zFract="0.38172682"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2498519"
                           y3="2.06925"
                           yFract="0.2451718"
                           z3="4.22853"
                           zFract="0.19030288"/>
                     <atom elementType="O"
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                           x3="2.05061"
                           xFract="0.24296327"
                           y3="2.09419"
                           yFract="0.24812678"
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                     <bond atomRefs2="a21 a74" order="S"/>
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                     <bond atomRefs2="a23 a52" order="S"/>
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                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
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                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
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                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
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                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" 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.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.38606"
                           xFract="0.75664218"
                           y3="2.12422"
                           yFract="0.25168483"
                           z3="9.89977"
                           zFract="0.4455342"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22368"
                           xFract="0.50043602"
                           y3="-0.02922"
                           yFract="-0.00346209"
                           z3="6.33079"
                           zFract="0.28491404"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32785"
                           xFract="0.74974526"
                           y3="0.01056"
                           yFract="0.00125118"
                           z3="4.19017"
                           zFract="0.18857651"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04583"
                           xFract="0.00543009"
                           y3="2.15766"
                           yFract="0.25564692"
                           z3="8.47499"
                           zFract="0.38141269"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22201"
                           xFract="0.50023815"
                           y3="4.20898"
                           yFract="0.49869431"
                           z3="6.3672"
                           zFract="0.28655266"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10032"
                           xFract="0.24885308"
                           y3="0.00185"
                           yFract="0.00021919"
                           z3="8.41386"
                           zFract="0.37866157"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22019"
                           xFract="0.50002251"
                           y3="2.10135"
                           yFract="0.24897512"
                           z3="4.19045"
                           zFract="0.18858911"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13731"
                           xFract="0.25323578"
                           y3="-0.02909"
                           yFract="-0.00344668"
                           z3="4.21343"
                           zFract="0.18962331"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12987"
                           xFract="0.25235427"
                           y3="6.29318"
                           yFract="0.74563744"
                           z3="6.38043"
                           zFract="0.28714806"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30976"
                           xFract="0.7476019"
                           y3="2.11296"
                           yFract="0.25035071"
                           z3="6.22251"
                           zFract="0.28004095"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00021"
                           xFract="0.00002488"
                           y3="2.13498"
                           yFract="0.25295972"
                           z3="4.18386"
                           zFract="0.18829253"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23584"
                           xFract="0.50187678"
                           y3="6.32353"
                           yFract="0.74923341"
                           z3="4.32282"
                           zFract="0.19454635"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01657"
                           xFract="-0.00196327"
                           y3="4.20049"
                           yFract="0.49768839"
                           z3="6.43428"
                           zFract="0.28957156"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31768"
                           xFract="0.74854028"
                           y3="6.35415"
                           yFract="0.75286137"
                           z3="6.26633"
                           zFract="0.28201305"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.0886"
                           xFract="0.24746445"
                           y3="4.23818"
                           yFract="0.50215403"
                           z3="8.53821"
                           zFract="0.38425788"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3368"
                           xFract="0.75080569"
                           y3="-0.11694"
                           yFract="-0.01385545"
                           z3="8.45608"
                           zFract="0.38056166"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01323"
                           xFract="0.00156754"
                           y3="6.2976"
                           yFract="0.74616114"
                           z3="4.25433"
                           zFract="0.191464"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35765"
                           xFract="0.75327607"
                           y3="4.35592"
                           yFract="0.51610427"
                           z3="8.47385"
                           zFract="0.38136139"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.0913"
                           xFract="0.24778436"
                           y3="2.1162"
                           yFract="0.2507346"
                           z3="6.33772"
                           zFract="0.28522592"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.13323"
                           xFract="0.48971919"
                           y3="2.11907"
                           yFract="0.25107464"
                           z3="8.42733"
                           zFract="0.37926778"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11486"
                           xFract="0.25057583"
                           y3="4.23861"
                           yFract="0.50220498"
                           z3="4.21969"
                           zFract="0.18990504"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33279"
                           xFract="0.75033057"
                           y3="4.25061"
                           yFract="0.50362678"
                           z3="4.22655"
                           zFract="0.19021377"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01204"
                           xFract="-0.00142654"
                           y3="6.30995"
                           yFract="0.74762441"
                           z3="8.5672"
                           zFract="0.38556256"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.03755"
                           xFract="-0.00444905"
                           y3="-0.03208"
                           yFract="-0.00380095"
                           z3="6.33248"
                           zFract="0.2849901"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23758"
                           xFract="0.50208294"
                           y3="6.31314"
                           yFract="0.74800237"
                           z3="8.56354"
                           zFract="0.38539784"/>
                     <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="-0.07647"
                           xFract="-0.00906043"
                           y3="2.1329"
                           yFract="0.25271327"
                           z3="6.38901"
                           zFract="0.2875342"/>
                     <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="2.1642"
                           xFract="0.2564218"
                           y3="-0.05548"
                           yFract="-0.00657346"
                           z3="6.34428"
                           zFract="0.28552115"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.01856"
                           xFract="0.00219905"
                           y3="0.04679"
                           yFract="0.00554384"
                           z3="4.22784"
                           zFract="0.19027183"/>
                     <atom elementType="O"
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                           xFract="0.00072512"
                           y3="0.00049"
                           yFract="0.00005806"
                           z3="8.48294"
                           zFract="0.38177048"/>
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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"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.25695853"
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                           y3="0.0000"
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                           y3="0.1190"
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                           yFract="0.0000"
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                           yFract="0.00353436"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           y3="2.08957"
                           yFract="0.24757938"
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                           xFract="0.75975355"
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                           yFract="0.24739218"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="-0.00014336"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.26110545"
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                           yFract="0.50175948"
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                           yFract="0.5000"
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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="0.7500"
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                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" 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.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.38814"
                           xFract="0.75688863"
                           y3="2.12543"
                           yFract="0.2518282"
                           z3="9.9191"
                           zFract="0.44640414"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22663"
                           xFract="0.50078555"
                           y3="-0.02612"
                           yFract="-0.00309479"
                           z3="6.33217"
                           zFract="0.28497615"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32377"
                           xFract="0.74926185"
                           y3="0.01019"
                           yFract="0.00120735"
                           z3="4.19155"
                           zFract="0.18863861"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04969"
                           xFract="0.00588744"
                           y3="2.15759"
                           yFract="0.25563863"
                           z3="8.4816"
                           zFract="0.38171017"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22292"
                           xFract="0.50034597"
                           y3="4.21411"
                           yFract="0.49930213"
                           z3="6.37839"
                           zFract="0.28705626"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10203"
                           xFract="0.24905569"
                           y3="0.00398"
                           yFract="0.00047156"
                           z3="8.40966"
                           zFract="0.37847255"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21846"
                           xFract="0.49981754"
                           y3="2.10074"
                           yFract="0.24890284"
                           z3="4.19136"
                           zFract="0.18863006"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.14023"
                           xFract="0.25358175"
                           y3="-0.02718"
                           yFract="-0.00322038"
                           z3="4.21807"
                           zFract="0.18983213"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12985"
                           xFract="0.2523519"
                           y3="6.2903"
                           yFract="0.74529621"
                           z3="6.38041"
                           zFract="0.28714716"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31247"
                           xFract="0.74792299"
                           y3="2.1135"
                           yFract="0.25041469"
                           z3="6.22102"
                           zFract="0.2799739"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00123"
                           xFract="0.00014573"
                           y3="2.13472"
                           yFract="0.25292891"
                           z3="4.18211"
                           zFract="0.18821377"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23528"
                           xFract="0.50181043"
                           y3="6.32413"
                           yFract="0.7493045"
                           z3="4.32408"
                           zFract="0.19460306"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.02034"
                           xFract="-0.00240995"
                           y3="4.19565"
                           yFract="0.49711493"
                           z3="6.43989"
                           zFract="0.28982403"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31806"
                           xFract="0.74858531"
                           y3="6.35444"
                           yFract="0.75289573"
                           z3="6.27013"
                           zFract="0.28218407"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.08896"
                           xFract="0.24750711"
                           y3="4.23566"
                           yFract="0.50185545"
                           z3="8.53627"
                           zFract="0.38417057"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33565"
                           xFract="0.75066943"
                           y3="-0.12418"
                           yFract="-0.01471327"
                           z3="8.46221"
                           zFract="0.38083753"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00985"
                           xFract="0.00116706"
                           y3="6.29784"
                           yFract="0.74618957"
                           z3="4.25806"
                           zFract="0.19163186"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35832"
                           xFract="0.75335545"
                           y3="4.36543"
                           yFract="0.51723104"
                           z3="8.48647"
                           zFract="0.38192934"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09155"
                           xFract="0.24781398"
                           y3="2.11628"
                           yFract="0.25074408"
                           z3="6.34488"
                           zFract="0.28554815"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.12707"
                           xFract="0.48898934"
                           y3="2.1183"
                           yFract="0.25098341"
                           z3="8.43236"
                           zFract="0.37949415"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11547"
                           xFract="0.2506481"
                           y3="4.2377"
                           yFract="0.50209716"
                           z3="4.2228"
                           zFract="0.190045"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33236"
                           xFract="0.75027962"
                           y3="4.25166"
                           yFract="0.50375118"
                           z3="4.23231"
                           zFract="0.190473"/>
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                           id="a38"
                           x3="-0.01445"
                           xFract="-0.00171209"
                           y3="6.31129"
                           yFract="0.74778318"
                           z3="8.57226"
                           zFract="0.38579028"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
                           x3="-0.04216"
                           xFract="-0.00499526"
                           y3="-0.03153"
                           yFract="-0.00373578"
                           z3="6.34077"
                           zFract="0.28536319"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23849"
                           xFract="0.50219076"
                           y3="6.31301"
                           yFract="0.74798697"
                           z3="8.56689"
                           zFract="0.3855486"/>
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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="-0.00911256"
                           y3="2.13785"
                           yFract="0.25329976"
                           z3="6.39768"
                           zFract="0.28792439"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.25574171"
                           y3="-0.05877"
                           yFract="-0.00696327"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00204621"
                           y3="0.04757"
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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.33">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="6.38891"
                           xFract="0.75697986"
                           y3="2.1255"
                           yFract="0.25183649"
                           z3="9.92559"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2291"
                           xFract="0.5010782"
                           y3="-0.02546"
                           yFract="-0.00301659"
                           z3="6.33438"
                           zFract="0.28507561"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32347"
                           xFract="0.7492263"
                           y3="0.00953"
                           yFract="0.00112915"
                           z3="4.19278"
                           zFract="0.18869397"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04789"
                           xFract="0.00567417"
                           y3="2.15689"
                           yFract="0.25555569"
                           z3="8.48624"
                           zFract="0.38191899"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22685"
                           xFract="0.50081161"
                           y3="4.21329"
                           yFract="0.49920498"
                           z3="6.38184"
                           zFract="0.28721152"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10099"
                           xFract="0.24893246"
                           y3="0.00244"
                           yFract="0.0002891"
                           z3="8.40995"
                           zFract="0.3784856"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2184"
                           xFract="0.49981043"
                           y3="2.10094"
                           yFract="0.24892654"
                           z3="4.19227"
                           zFract="0.18867102"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13934"
                           xFract="0.2534763"
                           y3="-0.02624"
                           yFract="-0.003109"
                           z3="4.21974"
                           zFract="0.18990729"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12921"
                           xFract="0.25227607"
                           y3="6.28979"
                           yFract="0.74523578"
                           z3="6.38045"
                           zFract="0.28714896"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31271"
                           xFract="0.74795142"
                           y3="2.11415"
                           yFract="0.25049171"
                           z3="6.22335"
                           zFract="0.28007876"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00188"
                           xFract="0.00022275"
                           y3="2.1342"
                           yFract="0.2528673"
                           z3="4.18232"
                           zFract="0.18822322"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23526"
                           xFract="0.50180806"
                           y3="6.3244"
                           yFract="0.74933649"
                           z3="4.32245"
                           zFract="0.1945297"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.02248"
                           xFract="-0.00266351"
                           y3="4.19589"
                           yFract="0.49714336"
                           z3="6.44059"
                           zFract="0.28985554"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31732"
                           xFract="0.74849763"
                           y3="6.35416"
                           yFract="0.75286256"
                           z3="6.27237"
                           zFract="0.28228488"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.08732"
                           xFract="0.2473128"
                           y3="4.23645"
                           yFract="0.50194905"
                           z3="8.53709"
                           zFract="0.38420747"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33504"
                           xFract="0.75059716"
                           y3="-0.12366"
                           yFract="-0.01465166"
                           z3="8.46481"
                           zFract="0.38095455"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00803"
                           xFract="0.00095142"
                           y3="6.29839"
                           yFract="0.74625474"
                           z3="4.2589"
                           zFract="0.19166967"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35914"
                           xFract="0.75345261"
                           y3="4.36621"
                           yFract="0.51732346"
                           z3="8.49244"
                           zFract="0.38219802"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09137"
                           xFract="0.24779265"
                           y3="2.11549"
                           yFract="0.25065047"
                           z3="6.34533"
                           zFract="0.28556841"/>
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                           id="a35"
                           x3="4.12763"
                           xFract="0.48905569"
                           y3="2.11821"
                           yFract="0.25097275"
                           z3="8.43646"
                           zFract="0.37967867"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11476"
                           xFract="0.25056398"
                           y3="4.23549"
                           yFract="0.50183531"
                           z3="4.2236"
                           zFract="0.19008101"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33242"
                           xFract="0.75028673"
                           y3="4.25138"
                           yFract="0.50371801"
                           z3="4.23414"
                           zFract="0.19055536"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01298"
                           xFract="-0.00153791"
                           y3="6.31132"
                           yFract="0.74778673"
                           z3="8.57404"
                           zFract="0.38587039"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.04337"
                           xFract="-0.00513863"
                           y3="-0.03127"
                           yFract="-0.00370498"
                           z3="6.34301"
                           zFract="0.285464"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23621"
                           xFract="0.50192062"
                           y3="6.31339"
                           yFract="0.74803199"
                           z3="8.56903"
                           zFract="0.38564491"/>
                     <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="-0.07472"
                           xFract="-0.00885308"
                           y3="2.13976"
                           yFract="0.25352607"
                           z3="6.40132"
                           zFract="0.28808821"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.15681"
                           xFract="0.25554621"
                           y3="-0.05844"
                           yFract="-0.00692417"
                           z3="6.34412"
                           zFract="0.28551395"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a23 a52" order="S"/>
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                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
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                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
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                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
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                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
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                     <bond atomRefs2="a35 a58" order="S"/>
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                     <bond atomRefs2="a35 a78" order="S"/>
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.39114"
                           xFract="0.75724408"
                           y3="2.12551"
                           yFract="0.25183768"
                           z3="9.94198"
                           zFract="0.44743384"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23595"
                           xFract="0.50188981"
                           y3="-0.02366"
                           yFract="-0.00280332"
                           z3="6.34133"
                           zFract="0.28538839"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32271"
                           xFract="0.74913626"
                           y3="0.00773"
                           yFract="0.00091588"
                           z3="4.19644"
                           zFract="0.18885869"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04274"
                           xFract="0.00506398"
                           y3="2.15475"
                           yFract="0.25530213"
                           z3="8.49989"
                           zFract="0.3825333"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2376"
                           xFract="0.50208531"
                           y3="4.21085"
                           yFract="0.49891588"
                           z3="6.3921"
                           zFract="0.28767327"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09789"
                           xFract="0.24856517"
                           y3="-0.00191"
                           yFract="-0.0002263"
                           z3="8.41111"
                           zFract="0.3785378"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21839"
                           xFract="0.49980924"
                           y3="2.10147"
                           yFract="0.24898934"
                           z3="4.19513"
                           zFract="0.18879973"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13656"
                           xFract="0.25314692"
                           y3="-0.02372"
                           yFract="-0.00281043"
                           z3="4.22462"
                           zFract="0.19012691"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12762"
                           xFract="0.25208768"
                           y3="6.28833"
                           yFract="0.7450628"
                           z3="6.38046"
                           zFract="0.28714941"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31345"
                           xFract="0.7480391"
                           y3="2.11605"
                           yFract="0.25071682"
                           z3="6.23074"
                           zFract="0.28041134"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00356"
                           xFract="0.0004218"
                           y3="2.13271"
                           yFract="0.25269076"
                           z3="4.18306"
                           zFract="0.18825653"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23502"
                           xFract="0.50177962"
                           y3="6.32522"
                           yFract="0.74943365"
                           z3="4.31752"
                           zFract="0.19430783"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.02864"
                           xFract="-0.00339336"
                           y3="4.19669"
                           yFract="0.49723815"
                           z3="6.44258"
                           zFract="0.28994509"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31509"
                           xFract="0.74823341"
                           y3="6.35327"
                           yFract="0.75275711"
                           z3="6.2792"
                           zFract="0.28259226"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.08242"
                           xFract="0.24673223"
                           y3="4.23853"
                           yFract="0.5021955"
                           z3="8.53964"
                           zFract="0.38432223"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33324"
                           xFract="0.75038389"
                           y3="-0.12217"
                           yFract="-0.01447512"
                           z3="8.47289"
                           zFract="0.38131818"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0030"
                           xFract="0.00035545"
                           y3="6.29996"
                           yFract="0.74644076"
                           z3="4.26125"
                           zFract="0.19177543"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36148"
                           xFract="0.75372986"
                           y3="4.36843"
                           yFract="0.51758649"
                           z3="8.51047"
                           zFract="0.38300945"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09093"
                           xFract="0.24774052"
                           y3="2.11323"
                           yFract="0.2503827"
                           z3="6.34688"
                           zFract="0.28563816"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.12933"
                           xFract="0.48925711"
                           y3="2.11799"
                           yFract="0.25094668"
                           z3="8.4488"
                           zFract="0.38023402"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11256"
                           xFract="0.25030332"
                           y3="4.22913"
                           yFract="0.50108175"
                           z3="4.22605"
                           zFract="0.19019127"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33269"
                           xFract="0.75031872"
                           y3="4.25049"
                           yFract="0.50361256"
                           z3="4.23934"
                           zFract="0.19078938"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00883"
                           xFract="-0.00104621"
                           y3="6.3113"
                           yFract="0.74778436"
                           z3="8.57938"
                           zFract="0.38611071"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.04673"
                           xFract="-0.00553673"
                           y3="-0.03054"
                           yFract="-0.00361848"
                           z3="6.34951"
                           zFract="0.28575653"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22975"
                           xFract="0.50115521"
                           y3="6.31448"
                           yFract="0.74816114"
                           z3="8.57557"
                           zFract="0.38593924"/>
                     <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="-0.06844"
                           xFract="-0.008109"
                           y3="2.14555"
                           yFract="0.25421209"
                           z3="6.41203"
                           zFract="0.28857021"/>
                     <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="2.15197"
                           xFract="0.25497275"
                           y3="-0.05756"
                           yFract="-0.00681991"
                           z3="6.34853"
                           zFract="0.28571242"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0156"
                           xFract="0.00184834"
                           y3="0.04971"
                           yFract="0.00588981"
                           z3="4.23842"
                           zFract="0.19074797"/>
                     <atom elementType="O"
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                           xFract="0.00050711"
                           y3="0.00008"
                           yFract="0.00000948"
                           z3="8.49054"
                           zFract="0.38211251"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24931635"
                           y3="2.06745"
                           yFract="0.24495853"
                           z3="4.24129"
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                           xFract="0.24326422"
                           y3="2.0895"
                           yFract="0.24757109"
                           z3="8.50837"
                           zFract="0.38291494"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50411019"
                           y3="2.15921"
                           yFract="0.25583057"
                           z3="6.3380"
                           zFract="0.28523852"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74291706"
                           y3="0.1260"
                           yFract="0.01492891"
                           z3="6.41323"
                           zFract="0.28862421"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50085782"
                           y3="0.01782"
                           yFract="0.00211137"
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                           zFract="0.19393564"/>
                     <atom elementType="O"
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                           xFract="0.49952607"
                           y3="0.08272"
                           yFract="0.00980095"
                           z3="8.47574"
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                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.75082346"
                           y3="2.09301"
                           yFract="0.24798697"
                           z3="4.2375"
                           zFract="0.19070657"/>
                     <atom elementType="O"
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                           x3="6.40634"
                           xFract="0.75904502"
                           y3="2.0781"
                           yFract="0.24622038"
                           z3="8.96102"
                           zFract="0.40328623"/>
                     <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="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.39212"
                           xFract="0.75736019"
                           y3="2.12484"
                           yFract="0.25175829"
                           z3="9.94439"
                           zFract="0.4475423"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2375"
                           xFract="0.50207346"
                           y3="-0.02335"
                           yFract="-0.00276659"
                           z3="6.34666"
                           zFract="0.28562826"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32272"
                           xFract="0.74913744"
                           y3="0.00743"
                           yFract="0.00088033"
                           z3="4.19843"
                           zFract="0.18894824"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04099"
                           xFract="0.00485664"
                           y3="2.15339"
                           yFract="0.255141"
                           z3="8.50667"
                           zFract="0.38283843"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23948"
                           xFract="0.50230806"
                           y3="4.20984"
                           yFract="0.49879621"
                           z3="6.39764"
                           zFract="0.28792259"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09635"
                           xFract="0.2483827"
                           y3="-0.0032"
                           yFract="-0.00037915"
                           z3="8.41293"
                           zFract="0.37861971"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21914"
                           xFract="0.4998981"
                           y3="2.10158"
                           yFract="0.24900237"
                           z3="4.19718"
                           zFract="0.18889199"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13466"
                           xFract="0.2529218"
                           y3="-0.02368"
                           yFract="-0.00280569"
                           z3="4.22682"
                           zFract="0.19022592"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12803"
                           xFract="0.25213626"
                           y3="6.28781"
                           yFract="0.74500118"
                           z3="6.37993"
                           zFract="0.28712556"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31399"
                           xFract="0.74810308"
                           y3="2.11688"
                           yFract="0.25081517"
                           z3="6.23654"
                           zFract="0.28067237"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00347"
                           xFract="0.00041114"
                           y3="2.1321"
                           yFract="0.25261848"
                           z3="4.18397"
                           zFract="0.18829748"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23416"
                           xFract="0.50167773"
                           y3="6.32572"
                           yFract="0.74949289"
                           z3="4.31452"
                           zFract="0.19417282"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0311"
                           xFract="-0.00368483"
                           y3="4.19738"
                           yFract="0.49731991"
                           z3="6.44336"
                           zFract="0.2899802"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3138"
                           xFract="0.74808057"
                           y3="6.35256"
                           yFract="0.75267299"
                           z3="6.28372"
                           zFract="0.28279568"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.07971"
                           xFract="0.24641114"
                           y3="4.23843"
                           yFract="0.50218365"
                           z3="8.54155"
                           zFract="0.38440819"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33239"
                           xFract="0.75028318"
                           y3="-0.12177"
                           yFract="-0.01442773"
                           z3="8.47903"
                           zFract="0.38159451"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00193"
                           xFract="0.00022867"
                           y3="6.30042"
                           yFract="0.74649526"
                           z3="4.26184"
                           zFract="0.19180198"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36238"
                           xFract="0.75383649"
                           y3="4.36948"
                           yFract="0.5177109"
                           z3="8.52149"
                           zFract="0.3835054"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09111"
                           xFract="0.24776185"
                           y3="2.11237"
                           yFract="0.25028081"
                           z3="6.34886"
                           zFract="0.28572727"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.13025"
                           xFract="0.48936611"
                           y3="2.11807"
                           yFract="0.25095616"
                           z3="8.45601"
                           zFract="0.38055851"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11113"
                           xFract="0.25013389"
                           y3="4.22682"
                           yFract="0.50080806"
                           z3="4.22767"
                           zFract="0.19026418"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33326"
                           xFract="0.75038626"
                           y3="4.24987"
                           yFract="0.5035391"
                           z3="4.24109"
                           zFract="0.19086814"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00762"
                           xFract="-0.00090284"
                           y3="6.3108"
                           yFract="0.74772512"
                           z3="8.58261"
                           zFract="0.38625608"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0475"
                           xFract="-0.00562796"
                           y3="-0.0304"
                           yFract="-0.0036019"
                           z3="6.35252"
                           zFract="0.28589199"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22784"
                           xFract="0.50092891"
                           y3="6.31477"
                           yFract="0.7481955"
                           z3="8.57983"
                           zFract="0.38613096"/>
                     <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="-0.0661"
                           xFract="-0.00783175"
                           y3="2.14912"
                           yFract="0.25463507"
                           z3="6.41731"
                           zFract="0.28880783"/>
                     <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="2.1496"
                           xFract="0.25469194"
                           y3="-0.05753"
                           yFract="-0.00681635"
                           z3="6.35098"
                           zFract="0.28582268"/>
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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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                           x3="0.01472"
                           xFract="0.00174408"
                           y3="0.05076"
                           yFract="0.00601422"
                           z3="4.23971"
                           zFract="0.19080603"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0048"
                           xFract="0.00056872"
                           y3="-0.00051"
                           yFract="-0.00006043"
                           z3="8.49409"
                           zFract="0.38227228"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24941232"
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                           yFract="0.24493246"
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                           zFract="0.19087939"/>
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                           xFract="0.24313981"
                           y3="2.08827"
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                           zFract="0.3830468"/>
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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="0.50411256"
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                           yFract="0.25543839"
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                           zFract="0.28539514"/>
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                           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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.38">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.7574064"
                           y3="2.12413"
                           yFract="0.25167417"
                           z3="9.94886"
                           zFract="0.44774347"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23673"
                           xFract="0.50198223"
                           y3="-0.02362"
                           yFract="-0.00279858"
                           z3="6.35177"
                           zFract="0.28585824"/>
                     <atom elementType="Ni"
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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="6.32291"
                           xFract="0.74915995"
                           y3="0.0078"
                           yFract="0.00092417"
                           z3="4.19987"
                           zFract="0.18901305"/>
                     <atom elementType="Ni"
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                           x3="0.04084"
                           xFract="0.00483886"
                           y3="2.15234"
                           yFract="0.25501659"
                           z3="8.51101"
                           zFract="0.38303375"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23734"
                           xFract="0.5020545"
                           y3="4.20977"
                           yFract="0.49878791"
                           z3="6.40171"
                           zFract="0.28810576"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09545"
                           xFract="0.24827607"
                           y3="-0.00307"
                           yFract="-0.00036374"
                           z3="8.41521"
                           zFract="0.37872232"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22029"
                           xFract="0.50003436"
                           y3="2.10144"
                           yFract="0.24898578"
                           z3="4.19899"
                           zFract="0.18897345"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13318"
                           xFract="0.25274645"
                           y3="-0.02479"
                           yFract="-0.0029372"
                           z3="4.22805"
                           zFract="0.19028128"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12951"
                           xFract="0.25231161"
                           y3="6.28765"
                           yFract="0.74498223"
                           z3="6.37912"
                           zFract="0.28708911"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3146"
                           xFract="0.74817536"
                           y3="2.11726"
                           yFract="0.25086019"
                           z3="6.24203"
                           zFract="0.28091944"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00249"
                           xFract="0.00029502"
                           y3="2.1319"
                           yFract="0.25259479"
                           z3="4.18499"
                           zFract="0.18834338"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.23289"
                           xFract="0.50152725"
                           y3="6.32619"
                           yFract="0.74954858"
                           z3="4.3121"
                           zFract="0.19406391"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="-0.03208"
                           xFract="-0.00380095"
                           y3="4.19794"
                           yFract="0.49738626"
                           z3="6.44382"
                           zFract="0.2900009"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.31283"
                           xFract="0.74796564"
                           y3="6.35183"
                           yFract="0.75258649"
                           z3="6.28777"
                           zFract="0.28297795"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="2.0778"
                           xFract="0.24618483"
                           y3="4.23716"
                           yFract="0.50203318"
                           z3="8.54335"
                           zFract="0.3844892"/>
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                           id="a31"
                           x3="6.33191"
                           xFract="0.7502263"
                           y3="-0.1221"
                           yFract="-0.01446682"
                           z3="8.4852"
                           zFract="0.38187219"/>
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                           x3="0.00254"
                           xFract="0.00030095"
                           y3="6.30034"
                           yFract="0.74648578"
                           z3="4.26173"
                           zFract="0.19179703"/>
                     <atom elementType="Zn"
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                           xFract="0.75387322"
                           y3="4.37039"
                           yFract="0.51781872"
                           z3="8.53067"
                           zFract="0.38391854"/>
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                           xFract="0.24782583"
                           y3="2.11213"
                           yFract="0.25025237"
                           z3="6.35149"
                           zFract="0.28584563"/>
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                           xFract="0.48941232"
                           y3="2.11828"
                           yFract="0.25098104"
                           z3="8.46167"
                           zFract="0.38081323"/>
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                           id="a36"
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                           xFract="0.24999882"
                           y3="4.22626"
                           yFract="0.50074171"
                           z3="4.22913"
                           zFract="0.19032988"/>
                     <atom elementType="Zn"
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                           xFract="0.75047512"
                           y3="4.24937"
                           yFract="0.50347986"
                           z3="4.24151"
                           zFract="0.19088704"/>
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                           yFract="0.74763507"
                           z3="8.58536"
                           zFract="0.38637984"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00559005"
                           y3="-0.03056"
                           yFract="-0.00362085"
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                           zFract="0.28597795"/>
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                           x3="4.22802"
                           xFract="0.50095024"
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                     <bond atomRefs2="a36 a70" order="S"/>
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                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
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                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a41 a71" 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.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.39325"
                           xFract="0.75749408"
                           y3="2.12182"
                           yFract="0.25140047"
                           z3="9.95837"
                           zFract="0.44817147"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23473"
                           xFract="0.50174526"
                           y3="-0.02399"
                           yFract="-0.00284242"
                           z3="6.36328"
                           zFract="0.28637624"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32286"
                           xFract="0.74915403"
                           y3="0.00879"
                           yFract="0.00104147"
                           z3="4.20343"
                           zFract="0.18917327"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04126"
                           xFract="0.00488863"
                           y3="2.14988"
                           yFract="0.25472512"
                           z3="8.52035"
                           zFract="0.3834541"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23403"
                           xFract="0.50166232"
                           y3="4.21053"
                           yFract="0.49887796"
                           z3="6.41088"
                           zFract="0.28851845"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09346"
                           xFract="0.24804028"
                           y3="-0.00269"
                           yFract="-0.00031872"
                           z3="8.42127"
                           zFract="0.37899505"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22323"
                           xFract="0.5003827"
                           y3="2.10063"
                           yFract="0.24888981"
                           z3="4.20334"
                           zFract="0.18916922"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13094"
                           xFract="0.25248104"
                           y3="-0.02688"
                           yFract="-0.00318483"
                           z3="4.23002"
                           zFract="0.19036994"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13358"
                           xFract="0.25279384"
                           y3="6.28779"
                           yFract="0.74499882"
                           z3="6.37828"
                           zFract="0.28705131"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31597"
                           xFract="0.74833768"
                           y3="2.11787"
                           yFract="0.25093246"
                           z3="6.25442"
                           zFract="0.28147705"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00019"
                           xFract="-0.00002251"
                           y3="2.13193"
                           yFract="0.25259834"
                           z3="4.1874"
                           zFract="0.18845185"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23007"
                           xFract="0.50119313"
                           y3="6.32767"
                           yFract="0.74972393"
                           z3="4.30606"
                           zFract="0.19379208"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.03371"
                           xFract="-0.00399408"
                           y3="4.19928"
                           yFract="0.49754502"
                           z3="6.44534"
                           zFract="0.29006931"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31078"
                           xFract="0.74772275"
                           y3="6.34976"
                           yFract="0.75234123"
                           z3="6.29738"
                           zFract="0.28341044"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.07323"
                           xFract="0.24564336"
                           y3="4.2339"
                           yFract="0.50164692"
                           z3="8.54825"
                           zFract="0.38470972"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33156"
                           xFract="0.75018483"
                           y3="-0.12353"
                           yFract="-0.01463626"
                           z3="8.50019"
                           zFract="0.3825468"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00331"
                           xFract="0.00039218"
                           y3="6.29974"
                           yFract="0.74641469"
                           z3="4.26114"
                           zFract="0.19177048"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36301"
                           xFract="0.75391114"
                           y3="4.37268"
                           yFract="0.51809005"
                           z3="8.55171"
                           zFract="0.38486544"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09331"
                           xFract="0.24802251"
                           y3="2.11169"
                           yFract="0.25020024"
                           z3="6.35784"
                           zFract="0.28613141"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.13063"
                           xFract="0.48941114"
                           y3="2.11892"
                           yFract="0.25105687"
                           z3="8.47422"
                           zFract="0.38137804"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10768"
                           xFract="0.24972512"
                           y3="4.22547"
                           yFract="0.5006481"
                           z3="4.23208"
                           zFract="0.19046265"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33547"
                           xFract="0.7506481"
                           y3="4.24863"
                           yFract="0.50339218"
                           z3="4.2421"
                           zFract="0.19091359"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0092"
                           xFract="-0.00109005"
                           y3="6.30801"
                           yFract="0.74739455"
                           z3="8.59212"
                           zFract="0.38668407"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.04585"
                           xFract="-0.00543246"
                           y3="-0.03139"
                           yFract="-0.00371919"
                           z3="6.35909"
                           zFract="0.28618767"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22904"
                           xFract="0.50107109"
                           y3="6.31404"
                           yFract="0.748109"
                           z3="8.59235"
                           zFract="0.38669442"/>
                     <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="-0.06465"
                           xFract="-0.00765995"
                           y3="2.15923"
                           yFract="0.25583294"
                           z3="6.42822"
                           zFract="0.28929883"/>
                     <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="2.14301"
                           xFract="0.25391114"
                           y3="-0.05933"
                           yFract="-0.00702962"
                           z3="6.35624"
                           zFract="0.28605941"/>
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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="0.01221"
                           xFract="0.00144668"
                           y3="0.05342"
                           yFract="0.00632938"
                           z3="4.24253"
                           zFract="0.19093294"/>
                     <atom elementType="O"
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                           xFract="0.0008282"
                           y3="-0.00433"
                           yFract="-0.00051303"
                           z3="8.50479"
                           zFract="0.38275383"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24991588"
                           y3="2.06728"
                           yFract="0.24493839"
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                           zFract="0.19076733"/>
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                           xFract="0.24258649"
                           y3="2.08739"
                           yFract="0.24732109"
                           z3="8.52017"
                           zFract="0.38344599"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50437322"
                           y3="2.14704"
                           yFract="0.25438863"
                           z3="6.35103"
                           zFract="0.28582493"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74479858"
                           y3="0.12573"
                           yFract="0.01489692"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.39276"
                           xFract="0.75743602"
                           y3="2.11382"
                           yFract="0.25045261"
                           z3="9.9634"
                           zFract="0.44839784"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23052"
                           xFract="0.50124645"
                           y3="-0.02239"
                           yFract="-0.00265284"
                           z3="6.37492"
                           zFract="0.28690009"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.31893"
                           xFract="0.74868839"
                           y3="0.0109"
                           yFract="0.00129147"
                           z3="4.20934"
                           zFract="0.18943924"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0478"
                           xFract="0.00566351"
                           y3="2.14668"
                           yFract="0.25434597"
                           z3="8.52628"
                           zFract="0.38372097"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24272"
                           xFract="0.50269194"
                           y3="4.2187"
                           yFract="0.49984597"
                           z3="6.42016"
                           zFract="0.28893609"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09187"
                           xFract="0.2478519"
                           y3="-0.00175"
                           yFract="-0.00020735"
                           z3="8.43462"
                           zFract="0.37959586"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22896"
                           xFract="0.50106161"
                           y3="2.09575"
                           yFract="0.24831161"
                           z3="4.20973"
                           zFract="0.1894568"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13738"
                           xFract="0.25324408"
                           y3="-0.02557"
                           yFract="-0.00302962"
                           z3="4.22553"
                           zFract="0.19016787"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1435"
                           xFract="0.25396919"
                           y3="6.29195"
                           yFract="0.74549171"
                           z3="6.38529"
                           zFract="0.28736679"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31737"
                           xFract="0.74850355"
                           y3="2.11657"
                           yFract="0.25077844"
                           z3="6.2672"
                           zFract="0.28205221"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00683"
                           xFract="-0.00080924"
                           y3="2.13595"
                           yFract="0.25307464"
                           z3="4.19072"
                           zFract="0.18860126"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22756"
                           xFract="0.50089573"
                           y3="6.3327"
                           yFract="0.75031991"
                           z3="4.29518"
                           zFract="0.19330243"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.03079"
                           xFract="-0.0036481"
                           y3="4.20126"
                           yFract="0.49777962"
                           z3="6.4506"
                           zFract="0.29030603"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30974"
                           xFract="0.74759953"
                           y3="6.34427"
                           yFract="0.75169076"
                           z3="6.3110"
                           zFract="0.2840234"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.06648"
                           xFract="0.2448436"
                           y3="4.22753"
                           yFract="0.50089218"
                           z3="8.55994"
                           zFract="0.38523582"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33697"
                           xFract="0.75082583"
                           y3="-0.1306"
                           yFract="-0.01547393"
                           z3="8.5240"
                           zFract="0.38361836"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.0009"
                           xFract="-0.00010664"
                           y3="6.29563"
                           yFract="0.74592773"
                           z3="4.25785"
                           zFract="0.19162241"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36025"
                           xFract="0.75358412"
                           y3="4.3771"
                           yFract="0.51861374"
                           z3="8.57568"
                           zFract="0.38594419"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09854"
                           xFract="0.24864218"
                           y3="2.11227"
                           yFract="0.25026896"
                           z3="6.36765"
                           zFract="0.28657291"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.12356"
                           xFract="0.48857346"
                           y3="2.12081"
                           yFract="0.25128081"
                           z3="8.48549"
                           zFract="0.38188524"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10747"
                           xFract="0.24970024"
                           y3="4.22835"
                           yFract="0.50098934"
                           z3="4.23253"
                           zFract="0.1904829"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33518"
                           xFract="0.75061374"
                           y3="4.25099"
                           yFract="0.5036718"
                           z3="4.24002"
                           zFract="0.19081998"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01702"
                           xFract="-0.00201659"
                           y3="6.30345"
                           yFract="0.74685427"
                           z3="8.60351"
                           zFract="0.38719667"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.03964"
                           xFract="-0.00469668"
                           y3="-0.03605"
                           yFract="-0.00427133"
                           z3="6.36668"
                           zFract="0.28652925"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2349"
                           xFract="0.5017654"
                           y3="6.31013"
                           yFract="0.74764573"
                           z3="8.60457"
                           zFract="0.38724437"/>
                     <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="-0.06702"
                           xFract="-0.00794076"
                           y3="2.17043"
                           yFract="0.25715995"
                           z3="6.43492"
                           zFract="0.28960036"/>
                     <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="2.1278"
                           xFract="0.252109"
                           y3="-0.06333"
                           yFract="-0.00750355"
                           z3="6.35927"
                           zFract="0.28619577"/>
                     <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="0.0115"
                           xFract="0.00136256"
                           y3="0.05345"
                           yFract="0.00633294"
                           z3="4.24787"
                           zFract="0.19117327"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00847"
                           xFract="0.00100355"
                           y3="-0.01053"
                           yFract="-0.00124763"
                           z3="8.51941"
                           zFract="0.38341179"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25025592"
                           y3="2.06896"
                           yFract="0.24513744"
                           z3="4.24199"
                           zFract="0.19090864"/>
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                           xFract="0.242891"
                           y3="2.09264"
                           yFract="0.24794313"
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                           zFract="0.38404815"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50453199"
                           y3="2.13488"
                           yFract="0.25294787"
                           z3="6.36859"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.2500"
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                           xFract="0.26104502"
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                           yFract="0.50150474"
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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.43">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75746445"
                           y3="2.11774"
                           yFract="0.25091706"
                           z3="9.96093"
                           zFract="0.44828668"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.23258"
                           xFract="0.50149052"
                           y3="-0.02318"
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                           zFract="0.28664356"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.74891706"
                           y3="0.00986"
                           yFract="0.00116825"
                           z3="4.20644"
                           zFract="0.18930873"/>
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                           xFract="0.00528436"
                           y3="2.14825"
                           yFract="0.25453199"
                           z3="8.52338"
                           zFract="0.38359046"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23847"
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                           y3="4.21469"
                           yFract="0.49937085"
                           z3="6.41561"
                           zFract="0.28873132"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09265"
                           xFract="0.24794431"
                           y3="-0.00221"
                           yFract="-0.00026185"
                           z3="8.42808"
                           zFract="0.37930153"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22615"
                           xFract="0.50072867"
                           y3="2.09814"
                           yFract="0.24859479"
                           z3="4.2066"
                           zFract="0.18931593"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13422"
                           xFract="0.25286967"
                           y3="-0.02621"
                           yFract="-0.00310545"
                           z3="4.22773"
                           zFract="0.19026688"/>
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                           id="a16"
                           x3="2.13864"
                           xFract="0.25339336"
                           y3="6.28991"
                           yFract="0.74525"
                           z3="6.38185"
                           zFract="0.28721197"/>
                     <atom elementType="Mg"
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                           x3="6.31669"
                           xFract="0.74842299"
                           y3="2.1172"
                           yFract="0.25085308"
                           z3="6.26094"
                           zFract="0.28177048"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="-0.00042299"
                           y3="2.13398"
                           yFract="0.25284123"
                           z3="4.18909"
                           zFract="0.1885279"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.22879"
                           xFract="0.50104147"
                           y3="6.33024"
                           yFract="0.75002844"
                           z3="4.30051"
                           zFract="0.1935423"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.20029"
                           yFract="0.49766469"
                           z3="6.44802"
                           zFract="0.29018992"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.31025"
                           xFract="0.74765995"
                           y3="6.34696"
                           yFract="0.75200948"
                           z3="6.30432"
                           zFract="0.28372277"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.06979"
                           xFract="0.24523578"
                           y3="4.23065"
                           yFract="0.50126185"
                           z3="8.55421"
                           zFract="0.38497795"/>
                     <atom elementType="Zn"
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                           x3="6.33432"
                           xFract="0.75051185"
                           y3="-0.12714"
                           yFract="-0.01506398"
                           z3="8.51233"
                           zFract="0.38309316"/>
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                           x3="0.00116"
                           xFract="0.00013744"
                           y3="6.29764"
                           yFract="0.74616588"
                           z3="4.25946"
                           zFract="0.19169487"/>
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                           xFract="0.75374408"
                           y3="4.37493"
                           yFract="0.51835664"
                           z3="8.56393"
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                           y3="2.11199"
                           yFract="0.25023578"
                           z3="6.36284"
                           zFract="0.28635644"/>
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                           xFract="0.48898341"
                           y3="2.11989"
                           yFract="0.2511718"
                           z3="8.47997"
                           zFract="0.38163681"/>
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                           xFract="0.24971209"
                           y3="4.22694"
                           yFract="0.50082227"
                           z3="4.23231"
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                           xFract="0.75063033"
                           y3="4.24983"
                           yFract="0.50353436"
                           z3="4.24104"
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                     <bond atomRefs2="a40 a47" 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.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.39279"
                           xFract="0.75743957"
                           y3="2.11566"
                           yFract="0.25067062"
                           z3="9.96751"
                           zFract="0.44858281"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23228"
                           xFract="0.50145498"
                           y3="-0.02256"
                           yFract="-0.00267299"
                           z3="6.37224"
                           zFract="0.28677948"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32024"
                           xFract="0.7488436"
                           y3="0.0100"
                           yFract="0.00118483"
                           z3="4.20805"
                           zFract="0.18938119"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04564"
                           xFract="0.00540758"
                           y3="2.1476"
                           yFract="0.25445498"
                           z3="8.52465"
                           zFract="0.38364761"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24023"
                           xFract="0.50239692"
                           y3="4.2163"
                           yFract="0.49956161"
                           z3="6.41745"
                           zFract="0.28881413"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09229"
                           xFract="0.24790166"
                           y3="-0.00271"
                           yFract="-0.00032109"
                           z3="8.43171"
                           zFract="0.3794649"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22729"
                           xFract="0.50086374"
                           y3="2.09711"
                           yFract="0.24847275"
                           z3="4.2081"
                           zFract="0.18938344"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13571"
                           xFract="0.25304621"
                           y3="-0.02563"
                           yFract="-0.00303673"
                           z3="4.22674"
                           zFract="0.19022232"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14037"
                           xFract="0.25359834"
                           y3="6.29064"
                           yFract="0.74533649"
                           z3="6.38449"
                           zFract="0.28733078"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31696"
                           xFract="0.74845498"
                           y3="2.11663"
                           yFract="0.25078555"
                           z3="6.2641"
                           zFract="0.28191269"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00474"
                           xFract="-0.00056161"
                           y3="2.13471"
                           yFract="0.25292773"
                           z3="4.19006"
                           zFract="0.18857156"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22846"
                           xFract="0.50100237"
                           y3="6.33159"
                           yFract="0.75018839"
                           z3="4.29757"
                           zFract="0.19340999"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.03122"
                           xFract="-0.00369905"
                           y3="4.20122"
                           yFract="0.49777488"
                           z3="6.44969"
                           zFract="0.29026508"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30971"
                           xFract="0.74759597"
                           y3="6.34568"
                           yFract="0.75185782"
                           z3="6.30736"
                           zFract="0.28385959"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.06806"
                           xFract="0.24503081"
                           y3="4.22982"
                           yFract="0.50116351"
                           z3="8.55726"
                           zFract="0.38511521"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33548"
                           xFract="0.75064929"
                           y3="-0.12805"
                           yFract="-0.0151718"
                           z3="8.51753"
                           zFract="0.38332718"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00025"
                           xFract="0.00002962"
                           y3="6.29702"
                           yFract="0.74609242"
                           z3="4.25904"
                           zFract="0.19167597"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36107"
                           xFract="0.75368128"
                           y3="4.37525"
                           yFract="0.51839455"
                           z3="8.56926"
                           zFract="0.38565527"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09722"
                           xFract="0.24848578"
                           y3="2.11227"
                           yFract="0.25026896"
                           z3="6.36478"
                           zFract="0.28644374"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.12559"
                           xFract="0.48881398"
                           y3="2.11998"
                           yFract="0.25118246"
                           z3="8.48276"
                           zFract="0.38176238"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10781"
                           xFract="0.24974052"
                           y3="4.22753"
                           yFract="0.50089218"
                           z3="4.23248"
                           zFract="0.19048065"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33506"
                           xFract="0.75059953"
                           y3="4.25051"
                           yFract="0.50361493"
                           z3="4.24058"
                           zFract="0.19084518"/>
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                           id="a38"
                           x3="-0.01463"
                           xFract="-0.00173341"
                           y3="6.30439"
                           yFract="0.74696564"
                           z3="8.60078"
                           zFract="0.38707381"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.04111"
                           xFract="-0.00487085"
                           y3="-0.03505"
                           yFract="-0.00415284"
                           z3="6.36483"
                           zFract="0.28644599"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23262"
                           xFract="0.50149526"
                           y3="6.31135"
                           yFract="0.74779028"
                           z3="8.60149"
                           zFract="0.38710576"/>
                     <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="-0.06608"
                           xFract="-0.00782938"
                           y3="2.1677"
                           yFract="0.25683649"
                           z3="6.43351"
                           zFract="0.2895369"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13134"
                           xFract="0.25252844"
                           y3="-0.06157"
                           yFract="-0.00729502"
                           z3="6.35908"
                           zFract="0.28618722"/>
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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="0.01174"
                           xFract="0.001391"
                           y3="0.05319"
                           yFract="0.00630213"
                           z3="4.24636"
                           zFract="0.19110531"/>
                     <atom elementType="O"
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                           x3="0.00819"
                           xFract="0.00097038"
                           y3="-0.00861"
                           yFract="-0.00102014"
                           z3="8.51629"
                           zFract="0.38327138"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25016114"
                           y3="2.06853"
                           yFract="0.24508649"
                           z3="4.24163"
                           zFract="0.19089244"/>
                     <atom elementType="O"
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                           x3="2.04932"
                           xFract="0.24281043"
                           y3="2.09138"
                           yFract="0.24779384"
                           z3="8.53062"
                           zFract="0.38391629"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.25793"
                           xFract="0.50449408"
                           y3="2.13751"
                           yFract="0.25325948"
                           z3="6.36426"
                           zFract="0.28642034"/>
                     <atom elementType="O"
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                           x3="6.3300"
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                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.39274"
                           xFract="0.75743365"
                           y3="2.1148"
                           yFract="0.25056872"
                           z3="9.96867"
                           zFract="0.44863501"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23255"
                           xFract="0.50148697"
                           y3="-0.02226"
                           yFract="-0.00263744"
                           z3="6.37333"
                           zFract="0.28682853"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32029"
                           xFract="0.74884953"
                           y3="0.00986"
                           yFract="0.00116825"
                           z3="4.20859"
                           zFract="0.18940549"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04563"
                           xFract="0.0054064"
                           y3="2.14749"
                           yFract="0.25444194"
                           z3="8.5250"
                           zFract="0.38366337"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24043"
                           xFract="0.50242062"
                           y3="4.21651"
                           yFract="0.49958649"
                           z3="6.41786"
                           zFract="0.28883258"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09218"
                           xFract="0.24788863"
                           y3="-0.00318"
                           yFract="-0.00037678"
                           z3="8.43295"
                           zFract="0.3795207"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22748"
                           xFract="0.50088626"
                           y3="2.09689"
                           yFract="0.24844668"
                           z3="4.20848"
                           zFract="0.18940054"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13598"
                           xFract="0.2530782"
                           y3="-0.02537"
                           yFract="-0.00300592"
                           z3="4.22657"
                           zFract="0.19021467"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14046"
                           xFract="0.253609"
                           y3="6.29067"
                           yFract="0.74534005"
                           z3="6.38567"
                           zFract="0.28738389"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31704"
                           xFract="0.74846445"
                           y3="2.11638"
                           yFract="0.25075592"
                           z3="6.26514"
                           zFract="0.2819595"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00483"
                           xFract="-0.00057227"
                           y3="2.13477"
                           yFract="0.25293483"
                           z3="4.19044"
                           zFract="0.18858866"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22848"
                           xFract="0.50100474"
                           y3="6.33207"
                           yFract="0.75024526"
                           z3="4.29654"
                           zFract="0.19336364"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.03083"
                           xFract="-0.00365284"
                           y3="4.20171"
                           yFract="0.49783294"
                           z3="6.45037"
                           zFract="0.29029568"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30934"
                           xFract="0.74755213"
                           y3="6.34533"
                           yFract="0.75181635"
                           z3="6.30814"
                           zFract="0.28389469"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.06749"
                           xFract="0.24496327"
                           y3="4.22993"
                           yFract="0.50117654"
                           z3="8.55825"
                           zFract="0.38515977"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33567"
                           xFract="0.7506718"
                           y3="-0.12792"
                           yFract="-0.0151564"
                           z3="8.51874"
                           zFract="0.38338164"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00012"
                           xFract="0.00001422"
                           y3="6.29706"
                           yFract="0.74609716"
                           z3="4.25915"
                           zFract="0.19168092"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36103"
                           xFract="0.75367654"
                           y3="4.37495"
                           yFract="0.518359"
                           z3="8.57061"
                           zFract="0.38571602"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09752"
                           xFract="0.24852133"
                           y3="2.11242"
                           yFract="0.25028673"
                           z3="6.36514"
                           zFract="0.28645995"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.12534"
                           xFract="0.48878436"
                           y3="2.11981"
                           yFract="0.25116232"
                           z3="8.48368"
                           zFract="0.38180378"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10797"
                           xFract="0.24975948"
                           y3="4.22762"
                           yFract="0.50090284"
                           z3="4.23261"
                           zFract="0.1904865"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33494"
                           xFract="0.75058531"
                           y3="4.2507"
                           yFract="0.50363744"
                           z3="4.24052"
                           zFract="0.19084248"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0148"
                           xFract="-0.00175355"
                           y3="6.30394"
                           yFract="0.74691232"
                           z3="8.60169"
                           zFract="0.38711476"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.04067"
                           xFract="-0.00481872"
                           y3="-0.03545"
                           yFract="-0.00420024"
                           z3="6.3654"
                           zFract="0.28647165"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23238"
                           xFract="0.50146682"
                           y3="6.31132"
                           yFract="0.74778673"
                           z3="8.60234"
                           zFract="0.38714401"/>
                     <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="-0.06591"
                           xFract="-0.00780924"
                           y3="2.16851"
                           yFract="0.25693246"
                           z3="6.43423"
                           zFract="0.28956931"/>
                     <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="2.13016"
                           xFract="0.25238863"
                           y3="-0.06122"
                           yFract="-0.00725355"
                           z3="6.35977"
                           zFract="0.28621827"/>
                     <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="0.01171"
                           xFract="0.00138744"
                           y3="0.05301"
                           yFract="0.00628081"
                           z3="4.24656"
                           zFract="0.19111431"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00839"
                           xFract="0.00099408"
                           y3="-0.00872"
                           yFract="-0.00103318"
                           z3="8.51776"
                           zFract="0.38333753"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25018246"
                           y3="2.06865"
                           yFract="0.24510071"
                           z3="4.24216"
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                           xFract="0.24281754"
                           y3="2.09173"
                           yFract="0.24783531"
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                           zFract="0.3839721"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50450711"
                           y3="2.13633"
                           yFract="0.25311967"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75054502"
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                           yFract="0.2486564"
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                           xFract="0.75891825"
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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="-0.00155687"
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                           yFract="0.73965166"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.20349"
                           xFract="0.26107701"
                           y3="4.23277"
                           yFract="0.50151303"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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               <molecule id="calculation.position.48">
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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="0.7574218"
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                           z3="9.97009"
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                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           y3="-0.02158"
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                           y3="0.00938"
                           yFract="0.00111137"
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                           y3="2.14735"
                           yFract="0.25442536"
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                           y3="2.1100"
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                           y3="4.21664"
                           yFract="0.4996019"
                           z3="6.41852"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.24786493"
                           y3="-0.00445"
                           yFract="-0.00052725"
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                           xFract="0.50091232"
                           y3="2.09657"
                           yFract="0.24840877"
                           z3="4.20916"
                           zFract="0.18943114"/>
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25312085"
                           y3="-0.02477"
                           yFract="-0.00293483"
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                           zFract="0.19020702"/>
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                           x3="2.14021"
                           xFract="0.25357938"
                           y3="6.29054"
                           yFract="0.74532464"
                           z3="6.38839"
                           zFract="0.2875063"/>
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                           x3="6.3172"
                           xFract="0.74848341"
                           y3="2.11581"
                           yFract="0.25068839"
                           z3="6.26725"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           yFract="0.25292891"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.33306"
                           yFract="0.75036256"
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                           zFract="0.19326463"/>
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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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                           yFract="0.49797275"
                           z3="6.45187"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74744313"
                           y3="6.34469"
                           yFract="0.75174052"
                           z3="6.30952"
                           zFract="0.2839568"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2448282"
                           y3="4.23051"
                           yFract="0.50124526"
                           z3="8.56027"
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                           yFract="-0.01507701"
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                           yFract="0.74613507"
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                           y3="4.37396"
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                           z3="8.57301"
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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.50">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75735427"
                           y3="2.1014"
                           yFract="0.24898104"
                           z3="9.97864"
                           zFract="0.44908371"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23888"
                           xFract="0.50223697"
                           y3="-0.01746"
                           yFract="-0.00206872"
                           z3="6.38968"
                           zFract="0.28756436"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.32281"
                           xFract="0.7491481"
                           y3="0.00649"
                           yFract="0.00076896"
                           z3="4.21633"
                           zFract="0.18975383"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04324"
                           xFract="0.00512322"
                           y3="2.14652"
                           yFract="0.25432701"
                           z3="8.52971"
                           zFract="0.38387534"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.24088"
                           xFract="0.50247393"
                           y3="4.21738"
                           yFract="0.49968957"
                           z3="6.42249"
                           zFract="0.28904095"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09075"
                           xFract="0.24771919"
                           y3="-0.01205"
                           yFract="-0.00142773"
                           z3="8.45114"
                           zFract="0.38033933"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22902"
                           xFract="0.50106872"
                           y3="2.09466"
                           yFract="0.24818246"
                           z3="4.21325"
                           zFract="0.18961521"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13849"
                           xFract="0.25337559"
                           y3="-0.02116"
                           yFract="-0.00250711"
                           z3="4.22534"
                           zFract="0.19015932"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13871"
                           xFract="0.25340166"
                           y3="6.28976"
                           yFract="0.74523223"
                           z3="6.40473"
                           zFract="0.28824167"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31813"
                           xFract="0.7485936"
                           y3="2.11238"
                           yFract="0.25028199"
                           z3="6.27991"
                           zFract="0.28262421"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00404"
                           xFract="-0.00047867"
                           y3="2.1344"
                           yFract="0.252891"
                           z3="4.19618"
                           zFract="0.18884698"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.22953"
                           xFract="0.50112915"
                           y3="6.33904"
                           yFract="0.75107109"
                           z3="4.28114"
                           zFract="0.19267057"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.02481"
                           xFract="-0.00293957"
                           y3="4.20996"
                           yFract="0.49881043"
                           z3="6.46089"
                           zFract="0.29076913"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30287"
                           xFract="0.74678555"
                           y3="6.34086"
                           yFract="0.75128673"
                           z3="6.31781"
                           zFract="0.28432988"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.05948"
                           xFract="0.24401422"
                           y3="4.23404"
                           yFract="0.50166351"
                           z3="8.57235"
                           zFract="0.38579433"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3371"
                           xFract="0.75084123"
                           y3="-0.12326"
                           yFract="-0.01460427"
                           z3="8.5328"
                           zFract="0.3840144"/>
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                           id="a32"
                           x3="-0.00073"
                           xFract="-0.00008649"
                           y3="6.2993"
                           yFract="0.74636256"
                           z3="4.26231"
                           zFract="0.19182313"/>
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                           x3="6.36134"
                           xFract="0.75371327"
                           y3="4.36803"
                           yFract="0.5175391"
                           z3="8.58744"
                           zFract="0.38647345"/>
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                           x3="2.1011"
                           xFract="0.2489455"
                           y3="2.11484"
                           yFract="0.25057346"
                           z3="6.3685"
                           zFract="0.28661116"/>
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                           x3="4.12327"
                           xFract="0.4885391"
                           y3="2.1161"
                           yFract="0.25072275"
                           z3="8.49691"
                           zFract="0.38239919"/>
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                           id="a36"
                           x3="2.11091"
                           xFract="0.25010782"
                           y3="4.22817"
                           yFract="0.50096801"
                           z3="4.23511"
                           zFract="0.19059901"/>
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                           id="a37"
                           x3="6.33292"
                           xFract="0.75034597"
                           y3="4.25322"
                           yFract="0.50393602"
                           z3="4.24025"
                           zFract="0.19083033"/>
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                           xFract="-0.00179976"
                           y3="6.29743"
                           yFract="0.746141"
                           z3="8.61446"
                           zFract="0.38768947"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00412678"
                           y3="-0.04113"
                           yFract="-0.00487322"
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                           zFract="0.28682673"/>
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                           xFract="0.50070024"
                           y3="6.31217"
                           yFract="0.74788744"
                           z3="8.61384"
                           zFract="0.38766157"/>
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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="-0.00732346"
                           y3="2.17947"
                           yFract="0.25823104"
                           z3="6.44524"
                           zFract="0.29006481"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25046919"
                           y3="-0.05346"
                           yFract="-0.00633412"
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                           zFract="0.28675023"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0013436"
                           y3="0.04973"
                           yFract="0.00589218"
                           z3="4.24841"
                           zFract="0.19119757"/>
                     <atom elementType="O"
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                           xFract="0.00137322"
                           y3="-0.00867"
                           yFract="-0.00102725"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24528436"
                           z3="4.25076"
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                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a20 a79" order="S"/>
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                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.39245"
                           xFract="0.75739929"
                           y3="2.10493"
                           yFract="0.24939929"
                           z3="9.97434"
                           zFract="0.44889019"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23671"
                           xFract="0.50197986"
                           y3="-0.01936"
                           yFract="-0.00229384"
                           z3="6.3856"
                           zFract="0.28738074"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32238"
                           xFract="0.74909716"
                           y3="0.00743"
                           yFract="0.00088033"
                           z3="4.21373"
                           zFract="0.18963681"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04415"
                           xFract="0.00523104"
                           y3="2.14699"
                           yFract="0.2543827"
                           z3="8.52897"
                           zFract="0.38384203"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2400"
                           xFract="0.50236967"
                           y3="4.21677"
                           yFract="0.4996173"
                           z3="6.42184"
                           zFract="0.2890117"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09111"
                           xFract="0.24776185"
                           y3="-0.00839"
                           yFract="-0.00099408"
                           z3="8.44597"
                           zFract="0.38010666"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22844"
                           xFract="0.5010"
                           y3="2.09534"
                           yFract="0.24826303"
                           z3="4.21175"
                           zFract="0.1895477"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13695"
                           xFract="0.25319313"
                           y3="-0.02314"
                           yFract="-0.00274171"
                           z3="4.22749"
                           zFract="0.19025608"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1384"
                           xFract="0.25336493"
                           y3="6.29004"
                           yFract="0.7452654"
                           z3="6.39847"
                           zFract="0.28795995"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31832"
                           xFract="0.74861611"
                           y3="2.11429"
                           yFract="0.25050829"
                           z3="6.27525"
                           zFract="0.28241449"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00387"
                           xFract="-0.00045853"
                           y3="2.13453"
                           yFract="0.2529064"
                           z3="4.19462"
                           zFract="0.18877678"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22901"
                           xFract="0.50106754"
                           y3="6.3370"
                           yFract="0.75082938"
                           z3="4.28661"
                           zFract="0.19291674"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0272"
                           xFract="-0.00322275"
                           y3="4.20708"
                           yFract="0.49846919"
                           z3="6.45768"
                           zFract="0.29062466"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30362"
                           xFract="0.74687441"
                           y3="6.34222"
                           yFract="0.75144787"
                           z3="6.31455"
                           zFract="0.28418317"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.06215"
                           xFract="0.24433057"
                           y3="4.23222"
                           yFract="0.50144787"
                           z3="8.56836"
                           zFract="0.38561476"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3358"
                           xFract="0.7506872"
                           y3="-0.12575"
                           yFract="-0.01489929"
                           z3="8.52837"
                           zFract="0.38381503"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00027"
                           xFract="0.00003199"
                           y3="6.29904"
                           yFract="0.74633175"
                           z3="4.26204"
                           zFract="0.19181098"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3615"
                           xFract="0.75373223"
                           y3="4.37003"
                           yFract="0.51777607"
                           z3="8.58164"
                           zFract="0.38621242"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.0993"
                           xFract="0.24873223"
                           y3="2.11383"
                           yFract="0.25045379"
                           z3="6.36837"
                           zFract="0.28660531"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.1238"
                           xFract="0.4886019"
                           y3="2.11693"
                           yFract="0.25082109"
                           z3="8.49366"
                           zFract="0.38225293"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10944"
                           xFract="0.24993365"
                           y3="4.22824"
                           yFract="0.5009763"
                           z3="4.23476"
                           zFract="0.19058326"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33439"
                           xFract="0.75052014"
                           y3="4.2518"
                           yFract="0.50376777"
                           z3="4.2412"
                           zFract="0.19087309"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01582"
                           xFract="-0.00187441"
                           y3="6.29993"
                           yFract="0.7464372"
                           z3="8.61124"
                           zFract="0.38754455"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.03698"
                           xFract="-0.00438152"
                           y3="-0.03862"
                           yFract="-0.00457583"
                           z3="6.37166"
                           zFract="0.28675338"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22885"
                           xFract="0.50104858"
                           y3="6.31286"
                           yFract="0.74796919"
                           z3="8.61053"
                           zFract="0.3875126"/>
                     <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="-0.06268"
                           xFract="-0.00742654"
                           y3="2.17521"
                           yFract="0.2577263"
                           z3="6.44198"
                           zFract="0.28991809"/>
                     <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="2.12065"
                           xFract="0.25126185"
                           y3="-0.05561"
                           yFract="-0.00658886"
                           z3="6.36922"
                           zFract="0.28664356"/>
                     <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="0.01153"
                           xFract="0.00136611"
                           y3="0.05058"
                           yFract="0.00599289"
                           z3="4.24746"
                           zFract="0.19115482"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01064"
                           xFract="0.00126066"
                           y3="-0.00823"
                           yFract="-0.00097512"
                           z3="8.53252"
                           zFract="0.3840018"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.06965"
                           yFract="0.24521919"
                           z3="4.24775"
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                           xFract="0.24269313"
                           y3="2.0948"
                           yFract="0.24819905"
                           z3="8.54381"
                           zFract="0.3845099"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50468483"
                           y3="2.12407"
                           yFract="0.25166706"
                           z3="6.37455"
                           zFract="0.28688344"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74677251"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00967536"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75038152"
                           y3="2.09936"
                           yFract="0.24873934"
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                           x3="6.40629"
                           xFract="0.7590391"
                           y3="2.05662"
                           yFract="0.24367536"
                           z3="9.00064"
                           zFract="0.40506931"/>
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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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                           xFract="-0.00257583"
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                           yFract="0.7395"
                           z3="6.46149"
                           zFract="0.29079613"/>
                     <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="2.19003"
                           xFract="0.25948223"
                           y3="4.23198"
                           yFract="0.50141943"
                           z3="6.40855"
                           zFract="0.28841359"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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               <molecule id="calculation.position.53">
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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="0.0000"
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                           y3="4.23161"
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                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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>
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                           id="a1"
                           x3="6.39279"
                           xFract="0.75743957"
                           y3="2.1009"
                           yFract="0.2489218"
                           z3="9.97391"
                           zFract="0.44887084"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23726"
                           xFract="0.50204502"
                           y3="-0.01957"
                           yFract="-0.00231872"
                           z3="6.39109"
                           zFract="0.28762781"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32371"
                           xFract="0.74925474"
                           y3="0.00656"
                           yFract="0.00077725"
                           z3="4.21458"
                           zFract="0.18967507"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04409"
                           xFract="0.00522393"
                           y3="2.14725"
                           yFract="0.25441351"
                           z3="8.5318"
                           zFract="0.3839694"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23815"
                           xFract="0.50215047"
                           y3="4.21601"
                           yFract="0.49952725"
                           z3="6.42476"
                           zFract="0.28914311"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09063"
                           xFract="0.24770498"
                           y3="-0.00755"
                           yFract="-0.00089455"
                           z3="8.4505"
                           zFract="0.38031053"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22846"
                           xFract="0.50100237"
                           y3="2.09491"
                           yFract="0.24821209"
                           z3="4.21255"
                           zFract="0.18958371"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13541"
                           xFract="0.25301066"
                           y3="-0.02415"
                           yFract="-0.00286137"
                           z3="4.23203"
                           zFract="0.1904604"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13582"
                           xFract="0.25305924"
                           y3="6.28989"
                           yFract="0.74524763"
                           z3="6.40097"
                           zFract="0.28807246"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31992"
                           xFract="0.74880569"
                           y3="2.11532"
                           yFract="0.25063033"
                           z3="6.27764"
                           zFract="0.28252205"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00261"
                           xFract="-0.00030924"
                           y3="2.13449"
                           yFract="0.25290166"
                           z3="4.19618"
                           zFract="0.18884698"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2287"
                           xFract="0.50103081"
                           y3="6.33859"
                           yFract="0.75101777"
                           z3="4.28574"
                           zFract="0.19287759"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.02752"
                           xFract="-0.00326066"
                           y3="4.20767"
                           yFract="0.4985391"
                           z3="6.45971"
                           zFract="0.29071602"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.29911"
                           xFract="0.74634005"
                           y3="6.34134"
                           yFract="0.7513436"
                           z3="6.31557"
                           zFract="0.28422907"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.06122"
                           xFract="0.24422038"
                           y3="4.23151"
                           yFract="0.50136374"
                           z3="8.57189"
                           zFract="0.38577363"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33379"
                           xFract="0.75044905"
                           y3="-0.12769"
                           yFract="-0.01512915"
                           z3="8.53071"
                           zFract="0.38392034"/>
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                           id="a32"
                           x3="0.00203"
                           xFract="0.00024052"
                           y3="6.3006"
                           yFract="0.74651659"
                           z3="4.26447"
                           zFract="0.19192034"/>
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                           id="a33"
                           x3="6.36225"
                           xFract="0.75382109"
                           y3="4.3684"
                           yFract="0.51758294"
                           z3="8.58308"
                           zFract="0.38627723"/>
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                           x3="2.09815"
                           xFract="0.24859597"
                           y3="2.11358"
                           yFract="0.25042417"
                           z3="6.37141"
                           zFract="0.28674212"/>
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                           x3="4.12313"
                           xFract="0.48852251"
                           y3="2.11539"
                           yFract="0.25063863"
                           z3="8.49826"
                           zFract="0.38245995"/>
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                           id="a36"
                           x3="2.10848"
                           xFract="0.24981991"
                           y3="4.22896"
                           yFract="0.50106161"
                           z3="4.23636"
                           zFract="0.19065527"/>
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                           xFract="0.75074408"
                           y3="4.25055"
                           yFract="0.50361967"
                           z3="4.24346"
                           zFract="0.1909748"/>
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                           xFract="-0.00212085"
                           y3="6.30005"
                           yFract="0.74645142"
                           z3="8.61552"
                           zFract="0.38773717"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="-0.03763"
                           yFract="-0.00445853"
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                           zFract="0.28691809"/>
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                           x3="4.23015"
                           xFract="0.50120261"
                           y3="6.31554"
                           yFract="0.74828673"
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                           y3="2.1100"
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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.55">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75745972"
                           y3="2.09924"
                           yFract="0.24872512"
                           z3="9.97624"
                           zFract="0.4489757"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5020628"
                           y3="-0.01968"
                           yFract="-0.00233175"
                           z3="6.39335"
                           zFract="0.28772952"/>
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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="0.74931161"
                           y3="0.00627"
                           yFract="0.00074289"
                           z3="4.21488"
                           zFract="0.18968857"/>
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                           xFract="0.00519787"
                           y3="2.14734"
                           yFract="0.25442417"
                           z3="8.53316"
                           zFract="0.3840306"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.23742"
                           xFract="0.50206398"
                           y3="4.21566"
                           yFract="0.49948578"
                           z3="6.42606"
                           zFract="0.28920162"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09041"
                           xFract="0.24767891"
                           y3="-0.00708"
                           yFract="-0.00083886"
                           z3="8.45248"
                           zFract="0.38039964"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22847"
                           xFract="0.50100355"
                           y3="2.09472"
                           yFract="0.24818957"
                           z3="4.21285"
                           zFract="0.18959721"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13477"
                           xFract="0.25293483"
                           y3="-0.02457"
                           yFract="-0.00291114"
                           z3="4.23417"
                           zFract="0.19055671"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13473"
                           xFract="0.25293009"
                           y3="6.28993"
                           yFract="0.74525237"
                           z3="6.4020"
                           zFract="0.28811881"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3206"
                           xFract="0.74888626"
                           y3="2.11569"
                           yFract="0.25067417"
                           z3="6.2785"
                           zFract="0.28256076"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00204"
                           xFract="-0.00024171"
                           y3="2.13449"
                           yFract="0.25290166"
                           z3="4.19675"
                           zFract="0.18887264"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="4.22854"
                           xFract="0.50101185"
                           y3="6.33926"
                           yFract="0.75109716"
                           z3="4.28552"
                           zFract="0.19286769"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
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                           xFract="-0.00328555"
                           y3="4.20777"
                           yFract="0.49855095"
                           z3="6.46057"
                           zFract="0.29075473"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.29709"
                           xFract="0.74610071"
                           y3="6.34096"
                           yFract="0.75129858"
                           z3="6.31591"
                           zFract="0.28424437"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="2.06087"
                           xFract="0.24417891"
                           y3="4.23122"
                           yFract="0.50132938"
                           z3="8.57339"
                           zFract="0.38584113"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33291"
                           xFract="0.75034479"
                           y3="-0.12858"
                           yFract="-0.0152346"
                           z3="8.53168"
                           zFract="0.383964"/>
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                           x3="0.00267"
                           xFract="0.00031635"
                           y3="6.30127"
                           yFract="0.74659597"
                           z3="4.26553"
                           zFract="0.19196805"/>
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                           x3="6.36258"
                           xFract="0.75386019"
                           y3="4.36773"
                           yFract="0.51750355"
                           z3="8.58353"
                           zFract="0.38629748"/>
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                           xFract="0.24853791"
                           y3="2.11345"
                           yFract="0.25040877"
                           z3="6.37279"
                           zFract="0.28680423"/>
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                           xFract="0.48849289"
                           y3="2.11467"
                           yFract="0.25055332"
                           z3="8.50018"
                           zFract="0.38254635"/>
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                           id="a36"
                           x3="2.10802"
                           xFract="0.2497654"
                           y3="4.22926"
                           yFract="0.50109716"
                           z3="4.23707"
                           zFract="0.19068722"/>
                     <atom elementType="Zn"
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                           x3="6.33715"
                           xFract="0.75084716"
                           y3="4.24997"
                           yFract="0.50355095"
                           z3="4.24451"
                           zFract="0.19102205"/>
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                           xFract="-0.00223697"
                           y3="6.30021"
                           yFract="0.74647038"
                           z3="8.61738"
                           zFract="0.38782088"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00437441"
                           y3="-0.0371"
                           yFract="-0.00439573"
                           z3="6.37704"
                           zFract="0.2869955"/>
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                           x3="4.23073"
                           xFract="0.50127133"
                           y3="6.31676"
                           yFract="0.74843128"
                           z3="8.61448"
                           zFract="0.38769037"/>
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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="-0.00712559"
                           y3="2.17454"
                           yFract="0.25764692"
                           z3="6.44529"
                           zFract="0.29006706"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25154265"
                           y3="-0.05276"
                           yFract="-0.00625118"
                           z3="6.37731"
                           zFract="0.28700765"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01184"
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                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
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                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
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                     <bond atomRefs2="a28 a74" order="S"/>
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                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="6.39313"
                           xFract="0.75747986"
                           y3="2.09755"
                           yFract="0.24852488"
                           z3="9.97862"
                           zFract="0.44908281"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23756"
                           xFract="0.50208057"
                           y3="-0.0198"
                           yFract="-0.00234597"
                           z3="6.39566"
                           zFract="0.28783348"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32468"
                           xFract="0.74936967"
                           y3="0.00597"
                           yFract="0.00070735"
                           z3="4.21519"
                           zFract="0.18970252"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04365"
                           xFract="0.0051718"
                           y3="2.14744"
                           yFract="0.25443602"
                           z3="8.53456"
                           zFract="0.38409361"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23667"
                           xFract="0.50197512"
                           y3="4.2153"
                           yFract="0.49944313"
                           z3="6.42738"
                           zFract="0.28926103"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09019"
                           xFract="0.24765284"
                           y3="-0.00659"
                           yFract="-0.00078081"
                           z3="8.45451"
                           zFract="0.380491"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22847"
                           xFract="0.50100355"
                           y3="2.09453"
                           yFract="0.24816706"
                           z3="4.21315"
                           zFract="0.18961071"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13411"
                           xFract="0.25285664"
                           y3="-0.0250"
                           yFract="-0.00296209"
                           z3="4.23636"
                           zFract="0.19065527"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13362"
                           xFract="0.25279858"
                           y3="6.28996"
                           yFract="0.74525592"
                           z3="6.40305"
                           zFract="0.28816607"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3213"
                           xFract="0.74896919"
                           y3="2.11608"
                           yFract="0.25072038"
                           z3="6.27938"
                           zFract="0.28260036"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00146"
                           xFract="-0.00017299"
                           y3="2.13449"
                           yFract="0.25290166"
                           z3="4.19734"
                           zFract="0.18889919"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22839"
                           xFract="0.50099408"
                           y3="6.33994"
                           yFract="0.75117773"
                           z3="4.2853"
                           zFract="0.19285779"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.02794"
                           xFract="-0.00331043"
                           y3="4.20788"
                           yFract="0.49856398"
                           z3="6.46144"
                           zFract="0.29079388"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.29503"
                           xFract="0.74585664"
                           y3="6.34057"
                           yFract="0.75125237"
                           z3="6.31625"
                           zFract="0.28425968"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.06053"
                           xFract="0.24413863"
                           y3="4.23092"
                           yFract="0.50129384"
                           z3="8.57493"
                           zFract="0.38591044"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33201"
                           xFract="0.75023815"
                           y3="-0.1295"
                           yFract="-0.0153436"
                           z3="8.53267"
                           zFract="0.38400855"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00333"
                           xFract="0.00039455"
                           y3="6.30196"
                           yFract="0.74667773"
                           z3="4.26661"
                           zFract="0.19201665"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36292"
                           xFract="0.75390047"
                           y3="4.36705"
                           yFract="0.51742299"
                           z3="8.5840"
                           zFract="0.38631863"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09715"
                           xFract="0.24847749"
                           y3="2.11331"
                           yFract="0.25039218"
                           z3="6.37419"
                           zFract="0.28686724"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.12263"
                           xFract="0.48846327"
                           y3="2.11394"
                           yFract="0.25046682"
                           z3="8.50214"
                           zFract="0.38263456"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10754"
                           xFract="0.24970853"
                           y3="4.22957"
                           yFract="0.50113389"
                           z3="4.2378"
                           zFract="0.19072007"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33804"
                           xFract="0.75095261"
                           y3="4.24937"
                           yFract="0.50347986"
                           z3="4.24559"
                           zFract="0.19107066"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01987"
                           xFract="-0.00235427"
                           y3="6.30037"
                           yFract="0.74648934"
                           z3="8.61927"
                           zFract="0.38790594"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.03699"
                           xFract="-0.0043827"
                           y3="-0.03657"
                           yFract="-0.00433294"
                           z3="6.3788"
                           zFract="0.28707471"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23133"
                           xFract="0.50134242"
                           y3="6.3180"
                           yFract="0.7485782"
                           z3="8.61568"
                           zFract="0.38774437"/>
                     <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="-0.05937"
                           xFract="-0.00703436"
                           y3="2.17423"
                           yFract="0.25761019"
                           z3="6.44626"
                           zFract="0.29011071"/>
                     <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="2.12386"
                           xFract="0.25164218"
                           y3="-0.05195"
                           yFract="-0.00615521"
                           z3="6.37986"
                           zFract="0.28712241"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.01199"
                           xFract="0.00142062"
                           y3="0.04867"
                           yFract="0.00576659"
                           z3="4.24647"
                           zFract="0.19111026"/>
                     <atom elementType="O"
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                           xFract="0.00138507"
                           y3="-0.00602"
                           yFract="-0.00071327"
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                           zFract="0.38424617"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.06988"
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                           xFract="0.24213744"
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                           yFract="0.24829621"
                           z3="8.54694"
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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="0.5049763"
                           y3="2.11765"
                           yFract="0.2509064"
                           z3="6.37197"
                           zFract="0.28676733"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74704502"
                           y3="0.1178"
                           yFract="0.01395735"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50146209"
                           y3="0.00325"
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                           xFract="0.4976718"
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                           yFract="0.00925355"
                           z3="8.54825"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.33371"
                           xFract="0.75043957"
                           y3="2.09989"
                           yFract="0.24880213"
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                     <atom elementType="O"
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                           x3="6.4060"
                           xFract="0.75900474"
                           y3="2.05455"
                           yFract="0.24343009"
                           z3="9.00348"
                           zFract="0.40519712"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="-0.02107"
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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="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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="6.39312"
                           xFract="0.75747867"
                           y3="2.09763"
                           yFract="0.24853436"
                           z3="9.97851"
                           zFract="0.44907786"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23756"
                           xFract="0.50208057"
                           y3="-0.01979"
                           yFract="-0.00234479"
                           z3="6.39555"
                           zFract="0.28782853"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32466"
                           xFract="0.7493673"
                           y3="0.00598"
                           yFract="0.00070853"
                           z3="4.21517"
                           zFract="0.18970162"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04366"
                           xFract="0.00517299"
                           y3="2.14744"
                           yFract="0.25443602"
                           z3="8.5345"
                           zFract="0.38409091"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23671"
                           xFract="0.50197986"
                           y3="4.21532"
                           yFract="0.4994455"
                           z3="6.42732"
                           zFract="0.28925833"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.0902"
                           xFract="0.24765403"
                           y3="-0.00662"
                           yFract="-0.00078436"
                           z3="8.45442"
                           zFract="0.38048695"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22847"
                           xFract="0.50100355"
                           y3="2.09454"
                           yFract="0.24816825"
                           z3="4.21314"
                           zFract="0.18961026"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13414"
                           xFract="0.25286019"
                           y3="-0.02498"
                           yFract="-0.00295972"
                           z3="4.23626"
                           zFract="0.19065077"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13367"
                           xFract="0.2528045"
                           y3="6.28996"
                           yFract="0.74525592"
                           z3="6.40301"
                           zFract="0.28816427"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32127"
                           xFract="0.74896564"
                           y3="2.11606"
                           yFract="0.25071801"
                           z3="6.27934"
                           zFract="0.28259856"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00148"
                           xFract="-0.00017536"
                           y3="2.13449"
                           yFract="0.25290166"
                           z3="4.19731"
                           zFract="0.18889784"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22839"
                           xFract="0.50099408"
                           y3="6.33991"
                           yFract="0.75117417"
                           z3="4.28531"
                           zFract="0.19285824"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.02793"
                           xFract="-0.00330924"
                           y3="4.20787"
                           yFract="0.4985628"
                           z3="6.4614"
                           zFract="0.29079208"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.29512"
                           xFract="0.7458673"
                           y3="6.34059"
                           yFract="0.75125474"
                           z3="6.31623"
                           zFract="0.28425878"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.06054"
                           xFract="0.24413981"
                           y3="4.23093"
                           yFract="0.50129502"
                           z3="8.57486"
                           zFract="0.38590729"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33205"
                           xFract="0.75024289"
                           y3="-0.12946"
                           yFract="-0.01533886"
                           z3="8.53263"
                           zFract="0.38400675"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0033"
                           xFract="0.000391"
                           y3="6.30193"
                           yFract="0.74667417"
                           z3="4.26656"
                           zFract="0.1920144"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36291"
                           xFract="0.75389929"
                           y3="4.36708"
                           yFract="0.51742654"
                           z3="8.58398"
                           zFract="0.38631773"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09718"
                           xFract="0.24848104"
                           y3="2.11332"
                           yFract="0.25039336"
                           z3="6.37412"
                           zFract="0.28686409"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.12264"
                           xFract="0.48846445"
                           y3="2.11397"
                           yFract="0.25047038"
                           z3="8.50205"
                           zFract="0.38263051"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10757"
                           xFract="0.24971209"
                           y3="4.22956"
                           yFract="0.5011327"
                           z3="4.23777"
                           zFract="0.19071872"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3380"
                           xFract="0.75094787"
                           y3="4.2494"
                           yFract="0.50348341"
                           z3="4.24554"
                           zFract="0.19106841"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01982"
                           xFract="-0.00234834"
                           y3="6.30037"
                           yFract="0.74648934"
                           z3="8.61919"
                           zFract="0.38790234"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.03699"
                           xFract="-0.0043827"
                           y3="-0.03659"
                           yFract="-0.00433531"
                           z3="6.37872"
                           zFract="0.28707111"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2313"
                           xFract="0.50133886"
                           y3="6.31794"
                           yFract="0.74857109"
                           z3="8.61563"
                           zFract="0.38774212"/>
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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="-0.0594"
                           xFract="-0.00703791"
                           y3="2.17425"
                           yFract="0.25761256"
                           z3="6.44622"
                           zFract="0.29010891"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25163744"
                           y3="-0.05198"
                           yFract="-0.00615877"
                           z3="6.37974"
                           zFract="0.28711701"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01198"
                           xFract="0.00141943"
                           y3="0.04869"
                           yFract="0.00576896"
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                           zFract="0.19111071"/>
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                           xFract="0.00138389"
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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="0.75747867"
                           y3="2.09759"
                           yFract="0.24852962"
                           z3="9.97857"
                           zFract="0.44908056"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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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="0.50208057"
                           y3="-0.01979"
                           yFract="-0.00234479"
                           z3="6.39561"
                           zFract="0.28783123"/>
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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="0.74936848"
                           y3="0.00597"
                           yFract="0.00070735"
                           z3="4.21518"
                           zFract="0.18970207"/>
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                           xFract="0.00517299"
                           y3="2.14744"
                           yFract="0.25443602"
                           z3="8.53453"
                           zFract="0.38409226"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.23669"
                           xFract="0.50197749"
                           y3="4.21531"
                           yFract="0.49944431"
                           z3="6.42735"
                           zFract="0.28925968"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.0902"
                           xFract="0.24765403"
                           y3="-0.0066"
                           yFract="-0.00078199"
                           z3="8.45447"
                           zFract="0.3804892"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22847"
                           xFract="0.50100355"
                           y3="2.09453"
                           yFract="0.24816706"
                           z3="4.21315"
                           zFract="0.18961071"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13413"
                           xFract="0.252859"
                           y3="-0.02499"
                           yFract="-0.0029609"
                           z3="4.23632"
                           zFract="0.19065347"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13365"
                           xFract="0.25280213"
                           y3="6.28996"
                           yFract="0.74525592"
                           z3="6.40303"
                           zFract="0.28816517"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32129"
                           xFract="0.74896801"
                           y3="2.11607"
                           yFract="0.25071919"
                           z3="6.27937"
                           zFract="0.28259991"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
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                           xFract="-0.00017417"
                           y3="2.13449"
                           yFract="0.25290166"
                           z3="4.19733"
                           zFract="0.18889874"/>
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.22839"
                           xFract="0.50099408"
                           y3="6.33993"
                           yFract="0.75117654"
                           z3="4.2853"
                           zFract="0.19285779"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="-0.02794"
                           xFract="-0.00331043"
                           y3="4.20787"
                           yFract="0.4985628"
                           z3="6.46143"
                           zFract="0.29079343"/>
                     <atom elementType="Cu"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.29507"
                           xFract="0.74586137"
                           y3="6.34058"
                           yFract="0.75125355"
                           z3="6.31624"
                           zFract="0.28425923"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="2.06053"
                           xFract="0.24413863"
                           y3="4.23093"
                           yFract="0.50129502"
                           z3="8.5749"
                           zFract="0.38590909"/>
                     <atom elementType="Zn"
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                           x3="6.33203"
                           xFract="0.75024052"
                           y3="-0.12948"
                           yFract="-0.01534123"
                           z3="8.53265"
                           zFract="0.38400765"/>
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                           xFract="0.00039336"
                           y3="6.30195"
                           yFract="0.74667654"
                           z3="4.26659"
                           zFract="0.19201575"/>
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                           y3="4.36706"
                           yFract="0.51742417"
                           z3="8.58399"
                           zFract="0.38631818"/>
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                           xFract="0.24847867"
                           y3="2.11331"
                           yFract="0.25039218"
                           z3="6.37416"
                           zFract="0.28686589"/>
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                           xFract="0.48846445"
                           y3="2.11395"
                           yFract="0.25046801"
                           z3="8.5021"
                           zFract="0.38263276"/>
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                           xFract="0.24970972"
                           y3="4.22956"
                           yFract="0.5011327"
                           z3="4.23779"
                           zFract="0.19071962"/>
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                           xFract="0.75095024"
                           y3="4.24938"
                           yFract="0.50348104"
                           z3="4.24557"
                           zFract="0.19106976"/>
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                           yFract="0.74648934"
                           z3="8.61924"
                           zFract="0.38790459"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.0043827"
                           y3="-0.03658"
                           yFract="-0.00433412"
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                           zFract="0.28707336"/>
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                           x3="4.23132"
                           xFract="0.50134123"
                           y3="6.31797"
                           yFract="0.74857464"
                           z3="8.61566"
                           zFract="0.38774347"/>
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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="-0.00703555"
                           y3="2.17424"
                           yFract="0.25761137"
                           z3="6.44624"
                           zFract="0.29010981"/>
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
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                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
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                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.39317"
                           xFract="0.7574846"
                           y3="2.09748"
                           yFract="0.24851659"
                           z3="9.97877"
                           zFract="0.44908956"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23753"
                           xFract="0.50207701"
                           y3="-0.01974"
                           yFract="-0.00233886"
                           z3="6.39554"
                           zFract="0.28782808"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32452"
                           xFract="0.74935071"
                           y3="0.00607"
                           yFract="0.00071919"
                           z3="4.21518"
                           zFract="0.18970207"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04339"
                           xFract="0.005141"
                           y3="2.14742"
                           yFract="0.25443365"
                           z3="8.53473"
                           zFract="0.38410126"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23681"
                           xFract="0.50199171"
                           y3="4.21529"
                           yFract="0.49944194"
                           z3="6.42741"
                           zFract="0.28926238"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09018"
                           xFract="0.24765166"
                           y3="-0.00657"
                           yFract="-0.00077844"
                           z3="8.45463"
                           zFract="0.3804964"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22848"
                           xFract="0.50100474"
                           y3="2.0945"
                           yFract="0.24816351"
                           z3="4.21317"
                           zFract="0.18961161"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13423"
                           xFract="0.25287085"
                           y3="-0.02486"
                           yFract="-0.0029455"
                           z3="4.23645"
                           zFract="0.19065932"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13372"
                           xFract="0.25281043"
                           y3="6.29009"
                           yFract="0.74527133"
                           z3="6.40315"
                           zFract="0.28817057"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32126"
                           xFract="0.74896445"
                           y3="2.11589"
                           yFract="0.25069787"
                           z3="6.27925"
                           zFract="0.28259451"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00144"
                           xFract="-0.00017062"
                           y3="2.1345"
                           yFract="0.25290284"
                           z3="4.1972"
                           zFract="0.18889289"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22839"
                           xFract="0.50099408"
                           y3="6.33995"
                           yFract="0.75117891"
                           z3="4.28539"
                           zFract="0.19286184"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.02796"
                           xFract="-0.0033128"
                           y3="4.20773"
                           yFract="0.49854621"
                           z3="6.46146"
                           zFract="0.29079478"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.29503"
                           xFract="0.74585664"
                           y3="6.34058"
                           yFract="0.75125355"
                           z3="6.31618"
                           zFract="0.28425653"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.06054"
                           xFract="0.24413981"
                           y3="4.23102"
                           yFract="0.50130569"
                           z3="8.57494"
                           zFract="0.38591089"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33208"
                           xFract="0.75024645"
                           y3="-0.1295"
                           yFract="-0.0153436"
                           z3="8.53269"
                           zFract="0.38400945"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00311"
                           xFract="0.00036848"
                           y3="6.30193"
                           yFract="0.74667417"
                           z3="4.2666"
                           zFract="0.1920162"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36293"
                           xFract="0.75390166"
                           y3="4.36709"
                           yFract="0.51742773"
                           z3="8.5839"
                           zFract="0.38631413"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09726"
                           xFract="0.24849052"
                           y3="2.11333"
                           yFract="0.25039455"
                           z3="6.37423"
                           zFract="0.28686904"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.12267"
                           xFract="0.48846801"
                           y3="2.11386"
                           yFract="0.25045735"
                           z3="8.50203"
                           zFract="0.38262961"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10753"
                           xFract="0.24970735"
                           y3="4.22954"
                           yFract="0.50113033"
                           z3="4.23783"
                           zFract="0.19072142"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33804"
                           xFract="0.75095261"
                           y3="4.24937"
                           yFract="0.50347986"
                           z3="4.24562"
                           zFract="0.19107201"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01991"
                           xFract="-0.002359"
                           y3="6.30043"
                           yFract="0.74649645"
                           z3="8.6193"
                           zFract="0.38790729"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.03712"
                           xFract="-0.0043981"
                           y3="-0.03652"
                           yFract="-0.00432701"
                           z3="6.37896"
                           zFract="0.28708191"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23125"
                           xFract="0.50133294"
                           y3="6.31801"
                           yFract="0.74857938"
                           z3="8.61573"
                           zFract="0.38774662"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.05939"
                           xFract="-0.00703673"
                           y3="2.1741"
                           yFract="0.25759479"
                           z3="6.44619"
                           zFract="0.29010756"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.25164336"
                           y3="-0.05208"
                           yFract="-0.00617062"
                           z3="6.37995"
                           zFract="0.28712646"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00143009"
                           y3="0.04867"
                           yFract="0.00576659"
                           z3="4.24666"
                           zFract="0.19111881"/>
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                           xFract="0.00137204"
                           y3="-0.00609"
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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="0.24524763"
                           z3="4.24899"
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                           yFract="0.24829976"
                           z3="8.54701"
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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="0.50496564"
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                           yFract="0.25091469"
                           z3="6.3722"
                           zFract="0.28677768"/>
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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="0.7470545"
                           y3="0.11796"
                           yFract="0.0139763"
                           z3="6.46517"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50146682"
                           y3="0.00321"
                           yFract="0.00038033"
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                           y3="0.07828"
                           yFract="0.00927488"
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="0.0000"
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                           id="a60"
                           x3="6.33386"
                           xFract="0.75045735"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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="6.3936"
                           xFract="0.75753555"
                           y3="2.09669"
                           yFract="0.24842299"
                           z3="9.9803"
                           zFract="0.44915842"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23726"
                           xFract="0.50204502"
                           y3="-0.01928"
                           yFract="-0.00228436"
                           z3="6.3947"
                           zFract="0.28779028"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32318"
                           xFract="0.74919194"
                           y3="0.00701"
                           yFract="0.00083057"
                           z3="4.21512"
                           zFract="0.18969937"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04104"
                           xFract="0.00486256"
                           y3="2.14718"
                           yFract="0.25440521"
                           z3="8.5364"
                           zFract="0.38417642"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23802"
                           xFract="0.50213507"
                           y3="4.21522"
                           yFract="0.49943365"
                           z3="6.42781"
                           zFract="0.28928038"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09009"
                           xFract="0.247641"
                           y3="-0.00636"
                           yFract="-0.00075355"
                           z3="8.45587"
                           zFract="0.38055221"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22852"
                           xFract="0.50100948"
                           y3="2.09421"
                           yFract="0.24812915"
                           z3="4.21331"
                           zFract="0.18961791"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13522"
                           xFract="0.25298815"
                           y3="-0.02363"
                           yFract="-0.00279976"
                           z3="4.23739"
                           zFract="0.19070162"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13447"
                           xFract="0.25289929"
                           y3="6.29122"
                           yFract="0.74540521"
                           z3="6.4041"
                           zFract="0.28821332"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32095"
                           xFract="0.74892773"
                           y3="2.11428"
                           yFract="0.25050711"
                           z3="6.27814"
                           zFract="0.28254455"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00128"
                           xFract="-0.00015166"
                           y3="2.13461"
                           yFract="0.25291588"
                           z3="4.19601"
                           zFract="0.18883933"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22837"
                           xFract="0.50099171"
                           y3="6.3401"
                           yFract="0.75119668"
                           z3="4.28621"
                           zFract="0.19289874"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.02816"
                           xFract="-0.00333649"
                           y3="4.20639"
                           yFract="0.49838744"
                           z3="6.46172"
                           zFract="0.29080648"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.29482"
                           xFract="0.74583175"
                           y3="6.34056"
                           yFract="0.75125118"
                           z3="6.31555"
                           zFract="0.28422817"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.06064"
                           xFract="0.24415166"
                           y3="4.23185"
                           yFract="0.50140403"
                           z3="8.5752"
                           zFract="0.38592259"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33257"
                           xFract="0.7503045"
                           y3="-0.12958"
                           yFract="-0.01535308"
                           z3="8.53288"
                           zFract="0.384018"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00114"
                           xFract="0.00013507"
                           y3="6.30168"
                           yFract="0.74664455"
                           z3="4.26661"
                           zFract="0.19201665"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3630"
                           xFract="0.75390995"
                           y3="4.3674"
                           yFract="0.51746445"
                           z3="8.58301"
                           zFract="0.38627408"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09814"
                           xFract="0.24859479"
                           y3="2.11345"
                           yFract="0.25040877"
                           z3="6.37473"
                           zFract="0.28689154"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.12296"
                           xFract="0.48850237"
                           y3="2.11307"
                           yFract="0.25036374"
                           z3="8.50117"
                           zFract="0.38259091"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10737"
                           xFract="0.24968839"
                           y3="4.22926"
                           yFract="0.50109716"
                           z3="4.23815"
                           zFract="0.19073582"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33816"
                           xFract="0.75096682"
                           y3="4.24928"
                           yFract="0.50346919"
                           z3="4.24601"
                           zFract="0.19108956"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02034"
                           xFract="-0.00240995"
                           y3="6.30099"
                           yFract="0.7465628"
                           z3="8.61973"
                           zFract="0.38792664"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.03822"
                           xFract="-0.00452844"
                           y3="-0.0361"
                           yFract="-0.00427725"
                           z3="6.38052"
                           zFract="0.28715212"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23055"
                           xFract="0.50125"
                           y3="6.31821"
                           yFract="0.74860308"
                           z3="8.61626"
                           zFract="0.38777048"/>
                     <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="-0.05954"
                           xFract="-0.0070545"
                           y3="2.17292"
                           yFract="0.25745498"
                           z3="6.44563"
                           zFract="0.29008236"/>
                     <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="2.12405"
                           xFract="0.25166469"
                           y3="-0.05325"
                           yFract="-0.00630924"
                           z3="6.38096"
                           zFract="0.28717192"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01284"
                           xFract="0.00152133"
                           y3="0.04867"
                           yFract="0.00576659"
                           z3="4.24837"
                           zFract="0.19119577"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01061"
                           xFract="0.00125711"
                           y3="-0.00668"
                           yFract="-0.00079147"
                           z3="8.53772"
                           zFract="0.38423582"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25038863"
                           y3="2.06994"
                           yFract="0.24525355"
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                           zFract="0.38468587"/>
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                           yFract="0.2500"
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                           zFract="0.28686499"/>
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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="0.75760308"
                           y3="2.09563"
                           yFract="0.24829739"
                           z3="9.98235"
                           zFract="0.44925068"/>
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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="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
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                           xFract="0.50200118"
                           y3="-0.01867"
                           yFract="-0.00221209"
                           z3="6.39358"
                           zFract="0.28773987"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3214"
                           xFract="0.74898104"
                           y3="0.00826"
                           yFract="0.00097867"
                           z3="4.21504"
                           zFract="0.18969577"/>
                     <atom elementType="Ni"
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                           x3="0.03791"
                           xFract="0.00449171"
                           y3="2.14687"
                           yFract="0.25436848"
                           z3="8.53861"
                           zFract="0.38427588"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
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                           xFract="0.50232583"
                           y3="4.21512"
                           yFract="0.4994218"
                           z3="6.42834"
                           zFract="0.28930423"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08996"
                           xFract="0.24762559"
                           y3="-0.00608"
                           yFract="-0.00072038"
                           z3="8.45752"
                           zFract="0.38062646"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22858"
                           xFract="0.50101659"
                           y3="2.09383"
                           yFract="0.24808412"
                           z3="4.2135"
                           zFract="0.18962646"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13655"
                           xFract="0.25314573"
                           y3="-0.02199"
                           yFract="-0.00260545"
                           z3="4.23864"
                           zFract="0.19075788"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13547"
                           xFract="0.25301777"
                           y3="6.29274"
                           yFract="0.74558531"
                           z3="6.40536"
                           zFract="0.28827003"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32053"
                           xFract="0.74887796"
                           y3="2.11213"
                           yFract="0.25025237"
                           z3="6.27666"
                           zFract="0.28247795"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00107"
                           xFract="-0.00012678"
                           y3="2.13476"
                           yFract="0.25293365"
                           z3="4.19443"
                           zFract="0.18876823"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.22835"
                           xFract="0.50098934"
                           y3="6.34028"
                           yFract="0.75121801"
                           z3="4.28731"
                           zFract="0.19294824"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.0033673"
                           y3="4.20462"
                           yFract="0.49817773"
                           z3="6.46207"
                           zFract="0.29082223"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.29454"
                           xFract="0.74579858"
                           y3="6.34054"
                           yFract="0.75124882"
                           z3="6.31472"
                           zFract="0.28419082"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="2.06077"
                           xFract="0.24416706"
                           y3="4.23296"
                           yFract="0.50153555"
                           z3="8.57555"
                           zFract="0.38593834"/>
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                           xFract="0.75038152"
                           y3="-0.12968"
                           yFract="-0.01536493"
                           z3="8.53314"
                           zFract="0.3840297"/>
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                           xFract="-0.00017536"
                           y3="6.30135"
                           yFract="0.74660545"
                           z3="4.26663"
                           zFract="0.19201755"/>
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                           xFract="0.7539218"
                           y3="4.36783"
                           yFract="0.5175154"
                           z3="8.58182"
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                           xFract="0.2487346"
                           y3="2.11362"
                           yFract="0.25042891"
                           z3="6.3754"
                           zFract="0.28692169"/>
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                           xFract="0.48854976"
                           y3="2.11202"
                           yFract="0.25023934"
                           z3="8.50003"
                           zFract="0.3825396"/>
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                           xFract="0.24966351"
                           y3="4.2289"
                           yFract="0.5010545"
                           z3="4.23859"
                           zFract="0.19075563"/>
                     <atom elementType="Zn"
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                           xFract="0.75098341"
                           y3="4.24916"
                           yFract="0.50345498"
                           z3="4.24654"
                           zFract="0.19111341"/>
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                           xFract="-0.00247867"
                           y3="6.30173"
                           yFract="0.74665047"
                           z3="8.62029"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00470142"
                           y3="-0.03554"
                           yFract="-0.0042109"
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                           zFract="0.28724572"/>
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                           x3="4.22962"
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                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
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                     <bond atomRefs2="a40 a47" 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.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>
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                           id="a1"
                           x3="6.39385"
                           xFract="0.75756517"
                           y3="2.09616"
                           yFract="0.24836019"
                           z3="9.98031"
                           zFract="0.44915887"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2371"
                           xFract="0.50202607"
                           y3="-0.01907"
                           yFract="-0.00225948"
                           z3="6.39432"
                           zFract="0.28777318"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32242"
                           xFract="0.7491019"
                           y3="0.00752"
                           yFract="0.000891"
                           z3="4.21511"
                           zFract="0.18969892"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.03983"
                           xFract="0.00471919"
                           y3="2.14708"
                           yFract="0.25439336"
                           z3="8.53736"
                           zFract="0.38421962"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23865"
                           xFract="0.50220972"
                           y3="4.21525"
                           yFract="0.4994372"
                           z3="6.42809"
                           zFract="0.28929298"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09004"
                           xFract="0.24763507"
                           y3="-0.0062"
                           yFract="-0.0007346"
                           z3="8.45665"
                           zFract="0.38058731"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22853"
                           xFract="0.50101066"
                           y3="2.09412"
                           yFract="0.24811848"
                           z3="4.21346"
                           zFract="0.18962466"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13579"
                           xFract="0.25305569"
                           y3="-0.02302"
                           yFract="-0.00272749"
                           z3="4.23802"
                           zFract="0.19072997"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13491"
                           xFract="0.25295142"
                           y3="6.29187"
                           yFract="0.74548223"
                           z3="6.40464"
                           zFract="0.28823762"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32074"
                           xFract="0.74890284"
                           y3="2.11343"
                           yFract="0.2504064"
                           z3="6.27747"
                           zFract="0.2825144"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00115"
                           xFract="-0.00013626"
                           y3="2.13464"
                           yFract="0.25291943"
                           z3="4.19532"
                           zFract="0.18880828"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22833"
                           xFract="0.50098697"
                           y3="6.34012"
                           yFract="0.75119905"
                           z3="4.28683"
                           zFract="0.19292664"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.02824"
                           xFract="-0.00334597"
                           y3="4.20558"
                           yFract="0.49829147"
                           z3="6.46191"
                           zFract="0.29081503"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.29464"
                           xFract="0.74581043"
                           y3="6.34059"
                           yFract="0.75125474"
                           z3="6.31516"
                           zFract="0.28421062"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.0607"
                           xFract="0.24415877"
                           y3="4.23231"
                           yFract="0.50145853"
                           z3="8.57537"
                           zFract="0.38593024"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33279"
                           xFract="0.75033057"
                           y3="-0.1297"
                           yFract="-0.0153673"
                           z3="8.53301"
                           zFract="0.38402385"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00008"
                           xFract="0.00000948"
                           y3="6.30158"
                           yFract="0.7466327"
                           z3="4.26667"
                           zFract="0.19201935"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36303"
                           xFract="0.75391351"
                           y3="4.36758"
                           yFract="0.51748578"
                           z3="8.58246"
                           zFract="0.38624932"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09865"
                           xFract="0.24865521"
                           y3="2.11354"
                           yFract="0.25041943"
                           z3="6.37513"
                           zFract="0.28690954"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.12317"
                           xFract="0.48852725"
                           y3="2.11264"
                           yFract="0.2503128"
                           z3="8.5007"
                           zFract="0.38256976"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1073"
                           xFract="0.24968009"
                           y3="4.22915"
                           yFract="0.50108412"
                           z3="4.2384"
                           zFract="0.19074707"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33819"
                           xFract="0.75097038"
                           y3="4.24925"
                           yFract="0.50346564"
                           z3="4.24623"
                           zFract="0.19109946"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02059"
                           xFract="-0.00243957"
                           y3="6.30128"
                           yFract="0.74659716"
                           z3="8.61998"
                           zFract="0.38793789"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.03884"
                           xFract="-0.0046019"
                           y3="-0.03585"
                           yFract="-0.00424763"
                           z3="6.38143"
                           zFract="0.28719307"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23013"
                           xFract="0.50120024"
                           y3="6.31833"
                           yFract="0.7486173"
                           z3="8.61662"
                           zFract="0.38778668"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.05965"
                           xFract="-0.00706754"
                           y3="2.17223"
                           yFract="0.25737322"
                           z3="6.44535"
                           zFract="0.29006976"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.12419"
                           xFract="0.25168128"
                           y3="-0.05393"
                           yFract="-0.00638981"
                           z3="6.38157"
                           zFract="0.28719937"/>
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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="0.00157227"
                           y3="0.04867"
                           yFract="0.00576659"
                           z3="4.24939"
                           zFract="0.19124167"/>
                     <atom elementType="O"
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                           xFract="0.00118839"
                           y3="-0.0070"
                           yFract="-0.00082938"
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                           zFract="0.38423222"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25035071"
                           y3="2.06997"
                           yFract="0.24525711"
                           z3="4.24988"
                           zFract="0.19126373"/>
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                           xFract="0.24262796"
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                           yFract="0.24835664"
                           z3="8.54816"
                           zFract="0.38470567"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.26073"
                           xFract="0.50482583"
                           y3="2.11848"
                           yFract="0.25100474"
                           z3="6.37518"
                           zFract="0.28691179"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74717891"
                           y3="0.12016"
                           yFract="0.01423697"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50153318"
                           y3="0.00282"
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                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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">-0.000 0.000 0.006 0.005 0.006 0.000 0.006 0.006 0.006 0.001 0.002 -0.000 0.000 -0.000 0.001 0.000 -0.000 0.001 -0.000 0.002 -0.001 -0.001 0.003 0.003 0.004 0.003 0.000 0.003 0.001 -0.002 0.001 -0.001 -0.001 0.002 0.000 -0.002 0.004 0.007 -0.004 0.005 -0.002 0.006 0.004 0.008 0.004 0.001 0.005 0.004 0.002 0.004 0.004 -0.001 0.008 0.003 0.009 -0.007 0.010 0.004 -0.003 0.007 0.004 0.010 -0.003 0.013 0.002 0.008 0.005 0.005 0.008 0.005 0.000 -0.000 0.009 0.006 0.003 -0.003 0.007 0.004 0.002 0.006 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.001 -0.002 0.009 0.003 0.003 0.001 0.011 0.004 0.003 0.001 0.003 -0.000 0.001 -0.000 0.002 0.000 0.001 0.002 0.001 0.001 -0.002 -0.001 0.003 0.007 0.005 0.004 -0.001 0.003 0.003 -0.001 0.002 0.004 -0.000 0.002 0.004 -0.001 0.005 0.006 -0.003 0.003 0.002 0.063 0.059 0.035 0.042 -0.006 0.063 0.053 0.007 0.049 0.060 -0.037 0.063 0.083 0.075 -0.187 0.116 0.066 -0.037 0.091 0.029 0.160 -0.050 0.118 -0.005 0.092 0.075 0.073 0.100 0.078 0.009 -0.037 0.050 0.097 -0.003 -0.058 0.099 0.082 0.006 0.064 0.007</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.521 1.434 1.360 1.268 1.487 1.462 1.250 1.253 -0.000 0.001 -0.000 0.000 -0.001 0.001 -0.000 0.000 0.000 0.000 -0.000 -0.001 0.422 -0.521 -0.451 -0.282 -0.501 -0.197 0.136 -0.041 0.000 0.002 0.013 0.001 0.004 0.007 0.000 0.006 0.005 -0.010 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.001 1.519 1.450 1.368 1.277 1.488 1.478 1.260 1.262 0.002 0.005 -0.001 0.002 -0.001 0.004 0.001 0.001 0.003 0.001 0.003 -0.005 0.419 -0.516 -0.441 -0.272 -0.494 -0.197 0.141 -0.038 -0.002 0.005 0.016 -0.001 0.007 0.012 -0.003 0.014 0.018 -0.017 0.008 0.002 0.069 0.064 0.043 0.046 -0.005 0.068 0.058 0.009 0.053 0.064 -0.038 0.071 0.086 0.084 -0.194 0.126 0.070 -0.040 0.098 0.032 0.171 -0.053 0.131 -0.003 0.099 0.080 0.077 0.108 0.083 0.009 -0.037 0.060 0.103 -0.001 -0.061 0.106 0.087 0.008 0.071 0.008</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.226</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.730</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.629</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.585</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-424.62410969</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-424.61033643</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-424.61722306</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6931</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1161320E-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="6.39401"
                        xFract="0.75758412"
                        y3="2.0958"
                        yFract="0.24831754"
                        z3="9.97934"
                        zFract="0.44911521"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.23701"
                        xFract="0.5020154"
                        y3="-0.01902"
                        yFract="-0.00225355"
                        z3="6.39422"
                        zFract="0.28776868"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.32199"
                        xFract="0.74905095"
                        y3="0.00776"
                        yFract="0.00091943"
                        z3="4.21512"
                        zFract="0.18969937"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.03932"
                        xFract="0.00465877"
                        y3="2.14707"
                        yFract="0.25439218"
                        z3="8.5379"
                        zFract="0.38424392"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.23893"
                        xFract="0.50224289"
                        y3="4.21535"
                        yFract="0.49944905"
                        z3="6.4283"
                        zFract="0.28930243"/>
                  <atom elementType="Mg"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.09001"
                        xFract="0.24763152"
                        y3="-0.00606"
                        yFract="-0.00071801"
                        z3="8.45716"
                        zFract="0.38061026"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.22853"
                        xFract="0.50101066"
                        y3="2.09415"
                        yFract="0.24812204"
                        z3="4.21362"
                        zFract="0.18963186"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1361"
                        xFract="0.25309242"
                        y3="-0.02278"
                        yFract="-0.00269905"
                        z3="4.23847"
                        zFract="0.19075023"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.13516"
                        xFract="0.25298104"
                        y3="6.29221"
                        yFract="0.74552251"
                        z3="6.40494"
                        zFract="0.28825113"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.3206"
                        xFract="0.74888626"
                        y3="2.11305"
                        yFract="0.25036137"
                        z3="6.27707"
                        zFract="0.2824964"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="-0.00104"
                        xFract="-0.00012322"
                        y3="2.13462"
                        yFract="0.25291706"
                        z3="4.19492"
                        zFract="0.18879028"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.22828"
                        xFract="0.50098104"
                        y3="6.34006"
                        yFract="0.75119194"
                        z3="4.28732"
                        zFract="0.19294869"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-0.02824"
                        xFract="-0.00334597"
                        y3="4.20508"
                        yFract="0.49823223"
                        z3="6.46205"
                        zFract="0.29082133"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.29447"
                        xFract="0.74579028"
                        y3="6.34066"
                        yFract="0.75126303"
                        z3="6.31492"
                        zFract="0.28419982"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a30"
                        x3="2.06075"
                        xFract="0.24416469"
                        y3="4.23254"
                        yFract="0.50148578"
                        z3="8.57547"
                        zFract="0.38593474"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="6.33284"
                        xFract="0.75033649"
                        y3="-0.12986"
                        yFract="-0.01538626"
                        z3="8.5331"
                        zFract="0.3840279"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="-0.00043"
                        xFract="-0.00005095"
                        y3="6.30158"
                        yFract="0.7466327"
                        z3="4.26677"
                        zFract="0.19202385"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.36303"
                        xFract="0.75391351"
                        y3="4.36767"
                        yFract="0.51749645"
                        z3="8.5821"
                        zFract="0.38623312"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="2.09892"
                        xFract="0.2486872"
                        y3="2.11359"
                        yFract="0.25042536"
                        z3="6.37548"
                        zFract="0.28692529"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="4.12334"
                        xFract="0.48854739"
                        y3="2.11241"
                        yFract="0.25028555"
                        z3="8.50046"
                        zFract="0.38255896"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.10729"
                        xFract="0.24967891"
                        y3="4.22914"
                        yFract="0.50108294"
                        z3="4.23861"
                        zFract="0.19075653"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="6.33817"
                        xFract="0.75096801"
                        y3="4.24925"
                        yFract="0.50346564"
                        z3="4.24634"
                        zFract="0.19110441"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="-0.02073"
                        xFract="-0.00245616"
                        y3="6.30141"
                        yFract="0.74661256"
                        z3="8.62012"
                        zFract="0.38794419"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="-0.03918"
                        xFract="-0.00464218"
                        y3="-0.0357"
                        yFract="-0.00422986"
                        z3="6.38194"
                        zFract="0.28721602"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="4.22988"
                        xFract="0.50117062"
                        y3="6.31839"
                        yFract="0.74862441"
                        z3="8.6169"
                        zFract="0.38779928"/>
                  <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="-0.05973"
                        xFract="-0.00707701"
                        y3="2.17185"
                        yFract="0.2573282"
                        z3="6.44524"
                        zFract="0.29006481"/>
                  <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="2.1243"
                        xFract="0.25169431"
                        y3="-0.05431"
                        yFract="-0.00643483"
                        z3="6.38193"
                        zFract="0.28721557"/>
                  <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="0.0135"
                        xFract="0.00159953"
                        y3="0.04867"
                        yFract="0.00576659"
                        z3="4.2500"
                        zFract="0.19126913"/>
                  <atom elementType="O"
                        id="a48"
                        x3="0.00967"
                        xFract="0.00114573"
                        y3="-0.00717"
                        yFract="-0.00084953"
                        z3="8.53764"
                        zFract="0.38423222"/>
                  <atom elementType="O"
                        id="a49"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.11285"
                        xFract="0.25033768"
                        y3="2.06998"
                        yFract="0.24525829"
                        z3="4.25009"
                        zFract="0.19127318"/>
                  <atom elementType="O"
                        id="a51"
                        x3="2.04828"
                        xFract="0.2426872"
                        y3="2.09625"
                        yFract="0.24837085"
                        z3="8.54844"
                        zFract="0.38471827"/>
                  <atom elementType="O"
                        id="a52"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a53"
                        x3="4.26055"
                        xFract="0.5048045"
                        y3="2.11871"
                        yFract="0.25103199"
                        z3="6.37566"
                        zFract="0.28693339"/>
                  <atom elementType="O"
                        id="a54"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a55"
                        x3="6.30626"
                        xFract="0.7471872"
                        y3="0.12053"
                        yFract="0.01428081"
                        z3="6.46554"
                        zFract="0.2909784"/>
                  <atom elementType="O"
                        id="a56"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.23307"
                        xFract="0.50154858"
                        y3="0.00317"
                        yFract="0.00037559"
                        z3="4.33978"
                        zFract="0.19530963"/>
                  <atom elementType="O"
                        id="a58"
                        x3="4.19886"
                        xFract="0.49749526"
                        y3="0.08117"
                        yFract="0.0096173"
                        z3="8.55188"
                        zFract="0.38487309"/>
                  <atom elementType="O"
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</module>
