<?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">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a5"
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                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.28485998"/>
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                        id="a6"
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
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                        zFract="0.37981999"/>
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                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a10"
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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.18991"/>
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                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
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                        zFract="0.18991"/>
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                        id="a14"
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                        xFract="0.7500"
                        y3="2.1100"
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                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a16"
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                        xFract="0.5000"
                        y3="6.3300"
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                        id="a17"
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                        id="a19"
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                        id="a20"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a21"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
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                        y3="6.3300"
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                        y3="4.2200"
                        yFract="0.5000"
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                        xFract="0.2500"
                        y3="6.3300"
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                        id="a27"
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                        xFract="0.5000"
                        y3="4.2200"
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                        xFract="0.7500"
                        y3="4.2200"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="6.3300"
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                        xFract="0.7500"
                        y3="4.2200"
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                  <bond atomRefs2="a37 a60" order="S"/>
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                  <bond atomRefs2="a40 a53" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:idipol">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="9.4395"
                           zFract="0.42481998"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
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                           x3="2.1100"
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                           yFract="0.5000"
                           z3="4.2198"
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                           y3="0.0000"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.3">
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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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                           zFract="0.0000"/>
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                           y3="4.21462"
                           yFract="0.49936256"
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                           yFract="0.49954502"
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                           y3="2.11591"
                           yFract="0.25070024"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00083649"
                           z3="8.42317"
                           zFract="0.37908056"/>
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                           y3="6.32152"
                           yFract="0.74899526"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="6.31435"
                           yFract="0.74814573"
                           z3="6.25918"
                           zFract="0.28169127"/>
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                           xFract="0.50190403"
                           y3="2.12145"
                           yFract="0.25135664"
                           z3="4.21764"
                           zFract="0.18981278"/>
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                           xFract="0.24910782"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49162678"
                           y3="6.32318"
                           yFract="0.74919194"
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                           zFract="0.37787669"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
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                           xFract="0.0000"
                           y3="4.2200"
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                           xFract="0.24958175"
                           y3="2.11917"
                           yFract="0.25108649"
                           z3="6.34498"
                           zFract="0.28555266"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74993009"
                           y3="2.1218"
                           yFract="0.2513981"
                           z3="6.35178"
                           zFract="0.28585869"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75002251"
                           y3="4.14831"
                           yFract="0.49150592"
                           z3="8.45461"
                           zFract="0.3804955"/>
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                           xFract="0.24987915"
                           y3="6.32556"
                           yFract="0.74947393"
                           z3="6.3338"
                           zFract="0.2850495"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.32355"
                           yFract="0.74923578"
                           z3="4.20752"
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                           y3="4.21708"
                           yFract="0.49965403"
                           z3="4.21906"
                           zFract="0.18987669"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33569"
                           xFract="0.75067417"
                           y3="6.32057"
                           yFract="0.7488827"
                           z3="9.43104"
                           zFract="0.42443924"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.01085"
                           xFract="-0.00128555"
                           y3="2.11592"
                           yFract="0.25070142"
                           z3="8.42787"
                           zFract="0.37929208"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22498"
                           xFract="0.50059005"
                           y3="4.21482"
                           yFract="0.49938626"
                           z3="6.33148"
                           zFract="0.28494509"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00475"
                           xFract="-0.0005628"
                           y3="4.2163"
                           yFract="0.49956161"
                           z3="6.33137"
                           zFract="0.28494014"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23196"
                           xFract="0.50141706"
                           y3="2.11569"
                           yFract="0.25067417"
                           z3="8.42331"
                           zFract="0.37908686"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10934"
                           xFract="0.2499218"
                           y3="0.0068"
                           yFract="0.00080569"
                           z3="8.42379"
                           zFract="0.37910846"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2239"
                           xFract="0.50046209"
                           y3="6.32184"
                           yFract="0.74903318"
                           z3="4.21587"
                           zFract="0.18973312"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33218"
                           xFract="0.75025829"
                           y3="6.31494"
                           yFract="0.74821564"
                           z3="6.2618"
                           zFract="0.28180918"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23548"
                           xFract="0.50183412"
                           y3="2.12102"
                           yFract="0.25130569"
                           z3="4.21772"
                           zFract="0.18981638"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10275"
                           xFract="0.249141"
                           y3="-0.01641"
                           yFract="-0.00194431"
                           z3="4.21524"
                           zFract="0.18970477"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.15196"
                           xFract="0.49193839"
                           y3="6.32344"
                           yFract="0.74922275"
                           z3="8.39803"
                           zFract="0.37794914"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1066"
                           xFract="0.24959716"
                           y3="2.11883"
                           yFract="0.25104621"
                           z3="6.34441"
                           zFract="0.285527"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32943"
                           xFract="0.74993246"
                           y3="2.12136"
                           yFract="0.25134597"
                           z3="6.35095"
                           zFract="0.28582133"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33018"
                           xFract="0.75002133"
                           y3="4.15098"
                           yFract="0.49182227"
                           z3="8.45405"
                           zFract="0.3804703"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10902"
                           xFract="0.24988389"
                           y3="6.32572"
                           yFract="0.74949289"
                           z3="6.33365"
                           zFract="0.28504275"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00142"
                           xFract="-0.00016825"
                           y3="6.32379"
                           yFract="0.74926422"
                           z3="4.20797"
                           zFract="0.18937759"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.33402"
                           xFract="0.7504763"
                           y3="4.21719"
                           yFract="0.49966706"
                           z3="4.21909"
                           zFract="0.18987804"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10863"
                           xFract="0.24983768"
                           y3="4.2118"
                           yFract="0.49902844"
                           z3="8.44091"
                           zFract="0.37987894"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00267"
                           xFract="0.00031635"
                           y3="0.00215"
                           yFract="0.00025474"
                           z3="6.33304"
                           zFract="0.2850153"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33146"
                           xFract="0.75017299"
                           y3="0.08868"
                           yFract="0.01050711"
                           z3="8.42806"
                           zFract="0.37930063"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10659"
                           xFract="0.24959597"
                           y3="4.22783"
                           yFract="0.50092773"
                           z3="4.2180"
                           zFract="0.18982898"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3356"
                           xFract="0.75066351"
                           y3="0.00047"
                           yFract="0.00005569"
                           z3="4.20941"
                           zFract="0.18944239"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01042"
                           xFract="-0.0012346"
                           y3="2.11635"
                           yFract="0.25075237"
                           z3="4.20929"
                           zFract="0.18943699"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21728"
                           xFract="0.49967773"
                           y3="0.00346"
                           yFract="0.00040995"
                           z3="6.33836"
                           zFract="0.28525473"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.07772"
                           xFract="0.00920853"
                           y3="6.3231"
                           yFract="0.74918246"
                           z3="8.42184"
                           zFract="0.3790207"/>
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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="0.02055"
                           xFract="0.00243483"
                           y3="2.12441"
                           yFract="0.25170735"
                           z3="6.34626"
                           zFract="0.28561026"/>
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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="0.25022038"
                           y3="0.02319"
                           yFract="0.00274763"
                           z3="6.33138"
                           zFract="0.28494059"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00207938"
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                           zFract="0.18932583"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.5">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75117891"
                           y3="6.31503"
                           yFract="0.7482263"
                           z3="9.47357"
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                           yFract="0.25098934"
                           z3="8.42285"
                           zFract="0.37906616"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50082938"
                           y3="4.21247"
                           yFract="0.49910782"
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                           yFract="0.49936374"
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                           zFract="0.2849892"/>
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                           y3="2.1180"
                           yFract="0.25094787"
                           z3="8.41588"
                           zFract="0.37875248"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10934"
                           xFract="0.2499218"
                           y3="0.01101"
                           yFract="0.0013045"
                           z3="8.41734"
                           zFract="0.37881818"/>
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                           x3="4.22518"
                           xFract="0.50061374"
                           y3="6.31894"
                           yFract="0.74868957"
                           z3="4.21424"
                           zFract="0.18965977"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3333"
                           xFract="0.750391"
                           y3="6.30845"
                           yFract="0.74744668"
                           z3="6.23693"
                           zFract="0.28068992"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24141"
                           xFract="0.50253673"
                           y3="2.12542"
                           yFract="0.25182701"
                           z3="4.21713"
                           zFract="0.18978983"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10016"
                           xFract="0.24883412"
                           y3="-0.02253"
                           yFract="-0.00266943"
                           z3="4.2135"
                           zFract="0.18962646"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.12586"
                           xFract="0.48884597"
                           y3="6.32112"
                           yFract="0.74894787"
                           z3="8.38039"
                           zFract="0.37715527"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="2.1054"
                           xFract="0.24945498"
                           y3="2.12249"
                           yFract="0.25147986"
                           z3="6.34998"
                           zFract="0.28577768"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="6.32904"
                           xFract="0.74988626"
                           y3="2.12647"
                           yFract="0.25195142"
                           z3="6.35906"
                           zFract="0.28618632"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="6.33018"
                           xFract="0.75002133"
                           y3="4.12307"
                           yFract="0.4885154"
                           z3="8.46014"
                           zFract="0.38074437"/>
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                           id="a26"
                           x3="2.10856"
                           xFract="0.24982938"
                           y3="6.32379"
                           yFract="0.74926422"
                           z3="6.33459"
                           zFract="0.28508506"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.00173"
                           xFract="-0.00020498"
                           y3="6.32131"
                           yFract="0.74897038"
                           z3="4.20275"
                           zFract="0.18914266"/>
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                           xFract="0.75066943"
                           y3="4.2155"
                           yFract="0.49946682"
                           z3="4.21769"
                           zFract="0.18981503"/>
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                           id="a32"
                           x3="2.10829"
                           xFract="0.24979739"
                           y3="4.20673"
                           yFract="0.49842773"
                           z3="8.44161"
                           zFract="0.37991044"/>
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                           xFract="0.0004455"
                           y3="0.00316"
                           yFract="0.00037441"
                           z3="6.33486"
                           zFract="0.28509721"/>
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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="0.75022393"
                           y3="0.12208"
                           yFract="0.01446445"
                           z3="8.42366"
                           zFract="0.37910261"/>
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                           xFract="0.24944668"
                           y3="4.23052"
                           yFract="0.50124645"
                           z3="4.21748"
                           zFract="0.18980558"/>
                     <atom elementType="Zn"
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                           x3="6.3377"
                           xFract="0.75091232"
                           y3="0.0013"
                           yFract="0.00015403"
                           z3="4.20505"
                           zFract="0.18924617"/>
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                           xFract="-0.00170142"
                           y3="2.11884"
                           yFract="0.25104739"
                           z3="4.20526"
                           zFract="0.18925563"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49953555"
                           y3="0.0052"
                           yFract="0.00061611"
                           z3="6.34215"
                           zFract="0.28542529"/>
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                           xFract="0.01281517"
                           y3="6.32067"
                           yFract="0.74889455"
                           z3="8.41417"
                           zFract="0.37867552"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00346209"
                           y3="2.13051"
                           yFract="0.25243009"
                           z3="6.35314"
                           zFract="0.28591989"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
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                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
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                     <bond atomRefs2="a41 a63" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.34422"
                           xFract="0.75168483"
                           y3="6.30948"
                           yFract="0.74756872"
                           z3="9.51625"
                           zFract="0.42827408"/>
                     <atom elementType="Ni"
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                           x3="-0.01785"
                           xFract="-0.00211493"
                           y3="2.12079"
                           yFract="0.25127844"
                           z3="8.41783"
                           zFract="0.37884023"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22903"
                           xFract="0.50106991"
                           y3="4.21011"
                           yFract="0.4988282"
                           z3="6.33344"
                           zFract="0.2850333"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.0088"
                           xFract="-0.00104265"
                           y3="4.21296"
                           yFract="0.49916588"
                           z3="6.33354"
                           zFract="0.2850378"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23996"
                           xFract="0.50236493"
                           y3="2.12032"
                           yFract="0.25122275"
                           z3="8.40843"
                           zFract="0.37841719"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10934"
                           xFract="0.2499218"
                           y3="0.01524"
                           yFract="0.00180569"
                           z3="8.41088"
                           zFract="0.37852745"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22646"
                           xFract="0.5007654"
                           y3="6.31603"
                           yFract="0.74834479"
                           z3="4.2126"
                           zFract="0.18958596"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33443"
                           xFract="0.75052488"
                           y3="6.30195"
                           yFract="0.74667654"
                           z3="6.21197"
                           zFract="0.27956661"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24736"
                           xFract="0.50324171"
                           y3="2.12984"
                           yFract="0.25235071"
                           z3="4.21655"
                           zFract="0.18976373"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09756"
                           xFract="0.24852607"
                           y3="-0.02868"
                           yFract="-0.0033981"
                           z3="4.21176"
                           zFract="0.18954815"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.09968"
                           xFract="0.48574408"
                           y3="6.3188"
                           yFract="0.74867299"
                           z3="8.36269"
                           zFract="0.37635869"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10418"
                           xFract="0.24931043"
                           y3="2.12617"
                           yFract="0.25191588"
                           z3="6.35558"
                           zFract="0.2860297"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32865"
                           xFract="0.74984005"
                           y3="2.13161"
                           yFract="0.25256043"
                           z3="6.3672"
                           zFract="0.28655266"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33017"
                           xFract="0.75002014"
                           y3="4.09506"
                           yFract="0.48519668"
                           z3="8.46624"
                           zFract="0.3810189"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1081"
                           xFract="0.24977488"
                           y3="6.32185"
                           yFract="0.74903436"
                           z3="6.33554"
                           zFract="0.28512781"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00204"
                           xFract="-0.00024171"
                           y3="6.31881"
                           yFract="0.74867417"
                           z3="4.19751"
                           zFract="0.18890684"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.33728"
                           xFract="0.75086256"
                           y3="4.21382"
                           yFract="0.49926777"
                           z3="4.21629"
                           zFract="0.18975203"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10794"
                           xFract="0.24975592"
                           y3="4.20163"
                           yFract="0.49782346"
                           z3="8.44232"
                           zFract="0.37994239"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00485"
                           xFract="0.00057464"
                           y3="0.00417"
                           yFract="0.00049408"
                           z3="6.33669"
                           zFract="0.28517957"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33232"
                           xFract="0.75027488"
                           y3="0.1556"
                           yFract="0.01843602"
                           z3="8.41925"
                           zFract="0.37890414"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10406"
                           xFract="0.24929621"
                           y3="4.23322"
                           yFract="0.50156635"
                           z3="4.21694"
                           zFract="0.18978128"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3398"
                           xFract="0.75116114"
                           y3="0.00214"
                           yFract="0.00025355"
                           z3="4.20067"
                           zFract="0.18904905"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01831"
                           xFract="-0.00216943"
                           y3="2.12134"
                           yFract="0.2513436"
                           z3="4.2012"
                           zFract="0.18907291"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21489"
                           xFract="0.49939455"
                           y3="0.00695"
                           yFract="0.00082346"
                           z3="6.34595"
                           zFract="0.28559631"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.1387"
                           xFract="0.01643365"
                           y3="6.31824"
                           yFract="0.74860664"
                           z3="8.40647"
                           zFract="0.37832898"/>
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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="0.03792"
                           xFract="0.00449289"
                           y3="2.13664"
                           yFract="0.2531564"
                           z3="6.36003"
                           zFract="0.28622997"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11323"
                           xFract="0.2503827"
                           y3="0.04105"
                           yFract="0.00486374"
                           z3="6.33371"
                           zFract="0.28504545"/>
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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="0.03171"
                           xFract="0.00375711"
                           y3="0.00486"
                           yFract="0.00057583"
                           z3="4.19583"
                           zFract="0.18883123"/>
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                           xFract="-0.00113033"
                           y3="-0.02421"
                           yFract="-0.00286848"
                           z3="8.47964"
                           zFract="0.38162196"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25622749"
                           y3="2.05616"
                           yFract="0.24362085"
                           z3="4.23064"
                           zFract="0.19039784"/>
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                           x3="2.1051"
                           xFract="0.24941943"
                           y3="2.0887"
                           yFract="0.2474763"
                           z3="8.44598"
                           zFract="0.38010711"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49486137"
                           y3="2.13905"
                           yFract="0.25344194"
                           z3="6.32479"
                           zFract="0.28464401"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.32705"
                           xFract="0.74965047"
                           y3="-0.08014"
                           yFract="-0.00949526"
                           z3="6.33487"
                           zFract="0.28509766"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.34824"
                           xFract="0.75216114"
                           y3="6.30396"
                           yFract="0.74691469"
                           z3="9.54333"
                           zFract="0.4294928"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.01104"
                           xFract="-0.00130806"
                           y3="2.12183"
                           yFract="0.25140166"
                           z3="8.41557"
                           zFract="0.37873852"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2303"
                           xFract="0.50122038"
                           y3="4.20818"
                           yFract="0.49859953"
                           z3="6.33571"
                           zFract="0.28513546"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01097"
                           xFract="-0.00129976"
                           y3="4.21151"
                           yFract="0.49899408"
                           z3="6.33701"
                           zFract="0.28519397"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23365"
                           xFract="0.5016173"
                           y3="2.12114"
                           yFract="0.25131991"
                           z3="8.40026"
                           zFract="0.3780495"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11157"
                           xFract="0.25018602"
                           y3="0.02786"
                           yFract="0.00330095"
                           z3="8.40878"
                           zFract="0.37843294"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22451"
                           xFract="0.50053436"
                           y3="6.31808"
                           yFract="0.74858768"
                           z3="4.21168"
                           zFract="0.18954455"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33592"
                           xFract="0.75070142"
                           y3="6.29912"
                           yFract="0.74634123"
                           z3="6.22084"
                           zFract="0.2799658"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24571"
                           xFract="0.50304621"
                           y3="2.13143"
                           yFract="0.2525391"
                           z3="4.21732"
                           zFract="0.18979838"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09925"
                           xFract="0.2487263"
                           y3="-0.02672"
                           yFract="-0.00316588"
                           z3="4.21176"
                           zFract="0.18954815"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.10281"
                           xFract="0.48611493"
                           y3="6.32054"
                           yFract="0.74887915"
                           z3="8.35043"
                           zFract="0.37580693"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1050"
                           xFract="0.24940758"
                           y3="2.1280"
                           yFract="0.2521327"
                           z3="6.35413"
                           zFract="0.28596445"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32765"
                           xFract="0.74972156"
                           y3="2.13923"
                           yFract="0.25346327"
                           z3="6.36665"
                           zFract="0.2865279"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32901"
                           xFract="0.7498827"
                           y3="4.08253"
                           yFract="0.48371209"
                           z3="8.47495"
                           zFract="0.38141089"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10705"
                           xFract="0.24965047"
                           y3="6.31915"
                           yFract="0.74871445"
                           z3="6.33045"
                           zFract="0.28489874"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00015"
                           xFract="-0.00001777"
                           y3="6.31779"
                           yFract="0.74855332"
                           z3="4.19168"
                           zFract="0.18864446"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.33818"
                           xFract="0.75096919"
                           y3="4.20874"
                           yFract="0.49866588"
                           z3="4.20698"
                           zFract="0.18933303"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10941"
                           xFract="0.24993009"
                           y3="4.18589"
                           yFract="0.49595853"
                           z3="8.44448"
                           zFract="0.3800396"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00468"
                           xFract="0.0005545"
                           y3="0.00472"
                           yFract="0.00055924"
                           z3="6.34173"
                           zFract="0.28540639"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33119"
                           xFract="0.750141"
                           y3="0.1423"
                           yFract="0.01686019"
                           z3="8.41964"
                           zFract="0.37892169"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10463"
                           xFract="0.24936374"
                           y3="4.23118"
                           yFract="0.50132464"
                           z3="4.21827"
                           zFract="0.18984113"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33975"
                           xFract="0.75115521"
                           y3="0.00658"
                           yFract="0.00077962"
                           z3="4.19762"
                           zFract="0.18891179"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01784"
                           xFract="-0.00211374"
                           y3="2.1217"
                           yFract="0.25138626"
                           z3="4.20042"
                           zFract="0.1890378"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21454"
                           xFract="0.49935308"
                           y3="0.00944"
                           yFract="0.00111848"
                           z3="6.35039"
                           zFract="0.28579613"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.14571"
                           xFract="0.01726422"
                           y3="6.32058"
                           yFract="0.74888389"
                           z3="8.4002"
                           zFract="0.3780468"/>
                     <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="0.04002"
                           xFract="0.00474171"
                           y3="2.14212"
                           yFract="0.25380569"
                           z3="6.36379"
                           zFract="0.28639919"/>
                     <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="2.11323"
                           xFract="0.2503827"
                           y3="0.04306"
                           yFract="0.0051019"
                           z3="6.33704"
                           zFract="0.28519532"/>
                     <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="0.03478"
                           xFract="0.00412085"
                           y3="0.0060"
                           yFract="0.0007109"
                           z3="4.19167"
                           zFract="0.18864401"/>
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                           id="a48"
                           x3="-0.00732"
                           xFract="-0.0008673"
                           y3="-0.0274"
                           yFract="-0.00324645"
                           z3="8.48595"
                           zFract="0.38190594"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.16813"
                           xFract="0.25688744"
                           y3="2.05106"
                           yFract="0.24301659"
                           z3="4.22976"
                           zFract="0.19035824"/>
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                           x3="2.10399"
                           xFract="0.24928791"
                           y3="2.08484"
                           yFract="0.24701896"
                           z3="8.45121"
                           zFract="0.38034248"/>
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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="0.49458886"
                           y3="2.14437"
                           yFract="0.25407227"
                           z3="6.32647"
                           zFract="0.28471962"/>
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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="0.74959953"
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                           zFract="0.28468137"/>
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.74486967"
                           y3="2.08381"
                           yFract="0.24689692"
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                           xFract="0.75065166"
                           y3="2.09244"
                           yFract="0.24791943"
                           z3="8.48428"
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                           xFract="0.0000"
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                           xFract="-0.01193483"
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                           yFract="0.74626303"
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                           zFract="0.28434878"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.11655"
                           xFract="0.25077607"
                           y3="4.18828"
                           yFract="0.49624171"
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                           zFract="0.28465347"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.00169787"
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                           xFract="-0.00062796"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75287559"
                           y3="6.29569"
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                           z3="9.58394"
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                           yFract="0.25158649"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.49825592"
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                           yFract="0.49873697"
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                           y3="2.12237"
                           yFract="0.25146564"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           y3="0.04679"
                           yFract="0.00554384"
                           z3="8.40562"
                           zFract="0.37829073"/>
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                           xFract="0.5001872"
                           y3="6.32116"
                           yFract="0.74895261"
                           z3="4.21029"
                           zFract="0.189482"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75096564"
                           y3="6.29487"
                           yFract="0.74583768"
                           z3="6.23415"
                           zFract="0.28056481"/>
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                           xFract="0.50275474"
                           y3="2.13383"
                           yFract="0.25282346"
                           z3="4.21849"
                           zFract="0.18985104"/>
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                           xFract="0.24902607"
                           y3="-0.02379"
                           yFract="-0.00281872"
                           z3="4.21175"
                           zFract="0.1895477"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48666943"
                           y3="6.32314"
                           yFract="0.7491872"
                           z3="8.33204"
                           zFract="0.3749793"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="4.2200"
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                           y3="2.13074"
                           yFract="0.25245735"
                           z3="6.35196"
                           zFract="0.28586679"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74954384"
                           y3="2.15067"
                           yFract="0.25481872"
                           z3="6.36582"
                           zFract="0.28649055"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="4.06373"
                           yFract="0.4814846"
                           z3="8.4880"
                           zFract="0.3819982"/>
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                           xFract="0.24946209"
                           y3="6.3151"
                           yFract="0.7482346"
                           z3="6.3228"
                           zFract="0.28455446"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="0.00031635"
                           y3="6.31626"
                           yFract="0.74837204"
                           z3="4.18293"
                           zFract="0.18825068"/>
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                           xFract="0.75112915"
                           y3="4.20113"
                           yFract="0.49776422"
                           z3="4.19303"
                           zFract="0.18870522"/>
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                           xFract="0.25019076"
                           y3="4.16229"
                           yFract="0.49316232"
                           z3="8.44772"
                           zFract="0.38018542"/>
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                           xFract="0.0005237"
                           y3="0.00555"
                           yFract="0.00065758"
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                     <bond atomRefs2="a41 a63" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.36633"
                           xFract="0.7543045"
                           y3="6.27914"
                           yFract="0.74397393"
                           z3="9.66518"
                           zFract="0.4349766"/>
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                           x3="0.01964"
                           xFract="0.00232701"
                           y3="2.12651"
                           yFract="0.25195616"
                           z3="8.40541"
                           zFract="0.37828128"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.23598"
                           xFract="0.50189336"
                           y3="4.19949"
                           yFract="0.49756991"
                           z3="6.34596"
                           zFract="0.28559676"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.02075"
                           xFract="-0.00245853"
                           y3="4.20499"
                           yFract="0.49822156"
                           z3="6.35264"
                           zFract="0.28589739"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20527"
                           xFract="0.49825474"
                           y3="2.12483"
                           yFract="0.25175711"
                           z3="8.36349"
                           zFract="0.37639469"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12162"
                           xFract="0.25137678"
                           y3="0.08466"
                           yFract="0.01003081"
                           z3="8.39931"
                           zFract="0.37800675"/>
                     <atom elementType="Ni"
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                           x3="4.21572"
                           xFract="0.49949289"
                           y3="6.32732"
                           yFract="0.74968246"
                           z3="4.2075"
                           zFract="0.18935644"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34262"
                           xFract="0.75149526"
                           y3="6.28638"
                           yFract="0.74483175"
                           z3="6.26076"
                           zFract="0.28176238"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23832"
                           xFract="0.50217062"
                           y3="2.13863"
                           yFract="0.25339218"
                           z3="4.22082"
                           zFract="0.1899559"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10686"
                           xFract="0.24962796"
                           y3="-0.01792"
                           yFract="-0.00212322"
                           z3="4.21175"
                           zFract="0.1895477"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.11687"
                           xFract="0.48778081"
                           y3="6.32836"
                           yFract="0.74980569"
                           z3="8.29527"
                           zFract="0.37332448"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10866"
                           xFract="0.24984123"
                           y3="2.13622"
                           yFract="0.25310664"
                           z3="6.34763"
                           zFract="0.28567192"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32316"
                           xFract="0.74918957"
                           y3="2.17355"
                           yFract="0.25752962"
                           z3="6.36416"
                           zFract="0.28641584"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74925948"
                           y3="4.02614"
                           yFract="0.47703081"
                           z3="8.51411"
                           zFract="0.38317327"/>
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                           xFract="0.24908531"
                           y3="6.3070"
                           yFract="0.74727488"
                           z3="6.30752"
                           zFract="0.28386679"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.00833"
                           xFract="0.00098697"
                           y3="6.31319"
                           yFract="0.74800829"
                           z3="4.16544"
                           zFract="0.18746355"/>
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                           x3="6.34222"
                           xFract="0.75144787"
                           y3="4.1859"
                           yFract="0.49595972"
                           z3="4.16511"
                           zFract="0.18744869"/>
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                           xFract="0.2507109"
                           y3="4.11508"
                           yFract="0.48756872"
                           z3="8.45421"
                           zFract="0.3804775"/>
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                           xFract="0.00046445"
                           y3="0.0072"
                           yFract="0.00085308"
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                           y3="6.3300"
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                           xFract="0.74953673"
                           y3="0.08249"
                           yFract="0.0097737"
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                           xFract="0.24966588"
                           y3="4.22202"
                           yFract="0.50023934"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.12">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="6.35691"
                           xFract="0.75318839"
                           y3="6.29206"
                           yFract="0.74550474"
                           z3="9.60174"
                           zFract="0.43212151"/>
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                           x3="0.00367"
                           xFract="0.00043483"
                           y3="2.12408"
                           yFract="0.25166825"
                           z3="8.4107"
                           zFract="0.37851935"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.23302"
                           xFract="0.50154265"
                           y3="4.20401"
                           yFract="0.49810545"
                           z3="6.34062"
                           zFract="0.28535644"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01566"
                           xFract="-0.00185545"
                           y3="4.20839"
                           yFract="0.49862441"
                           z3="6.3445"
                           zFract="0.28553105"/>
                     <atom elementType="Ni"
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                           x3="4.22004"
                           xFract="0.50000474"
                           y3="2.12291"
                           yFract="0.25152962"
                           z3="8.38264"
                           zFract="0.37725653"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11639"
                           xFract="0.25075711"
                           y3="0.05509"
                           yFract="0.00652725"
                           z3="8.40424"
                           zFract="0.37822862"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2203"
                           xFract="0.50003555"
                           y3="6.32251"
                           yFract="0.74911256"
                           z3="4.20968"
                           zFract="0.18945455"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33913"
                           xFract="0.75108175"
                           y3="6.29301"
                           yFract="0.7456173"
                           z3="6.23998"
                           zFract="0.28082718"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24217"
                           xFract="0.50262678"
                           y3="2.13488"
                           yFract="0.25294787"
                           z3="4.2190"
                           zFract="0.18987399"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1029"
                           xFract="0.24915877"
                           y3="-0.0225"
                           yFract="-0.00266588"
                           z3="4.21175"
                           zFract="0.1895477"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.10955"
                           xFract="0.48691351"
                           y3="6.32429"
                           yFract="0.74932346"
                           z3="8.32399"
                           zFract="0.37461701"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10675"
                           xFract="0.24961493"
                           y3="2.13194"
                           yFract="0.25259953"
                           z3="6.35101"
                           zFract="0.28582403"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3255"
                           xFract="0.74946682"
                           y3="2.15569"
                           yFract="0.25541351"
                           z3="6.36546"
                           zFract="0.28647435"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32648"
                           xFract="0.74958294"
                           y3="4.0555"
                           yFract="0.48050948"
                           z3="8.49372"
                           zFract="0.38225563"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10476"
                           xFract="0.24937915"
                           y3="6.31333"
                           yFract="0.74802488"
                           z3="6.31945"
                           zFract="0.28440369"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.00391"
                           xFract="0.00046327"
                           y3="6.31559"
                           yFract="0.74829265"
                           z3="4.1791"
                           zFract="0.18807831"/>
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                           id="a31"
                           x3="6.34012"
                           xFract="0.75119905"
                           y3="4.19779"
                           yFract="0.49736848"
                           z3="4.18691"
                           zFract="0.18842979"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11257"
                           xFract="0.2503045"
                           y3="4.15195"
                           yFract="0.4919372"
                           z3="8.44914"
                           zFract="0.38024932"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00431"
                           xFract="0.00051066"
                           y3="0.00591"
                           yFract="0.00070024"
                           z3="6.35262"
                           zFract="0.28589649"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="6.32874"
                           xFract="0.74985071"
                           y3="0.11363"
                           yFract="0.01346327"
                           z3="8.4205"
                           zFract="0.3789604"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10585"
                           xFract="0.24950829"
                           y3="4.22679"
                           yFract="0.5008045"
                           z3="4.22112"
                           zFract="0.1899694"/>
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                           id="a37"
                           x3="6.33965"
                           xFract="0.75114336"
                           y3="0.01616"
                           yFract="0.00191469"
                           z3="4.19104"
                           zFract="0.18861566"/>
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                           id="a38"
                           x3="-0.01681"
                           xFract="-0.00199171"
                           y3="2.12247"
                           yFract="0.25147749"
                           z3="4.19872"
                           zFract="0.1889613"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
                           x3="4.2138"
                           xFract="0.4992654"
                           y3="0.01479"
                           yFract="0.00175237"
                           z3="6.35998"
                           zFract="0.28622772"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.16081"
                           xFract="0.01905332"
                           y3="6.32564"
                           yFract="0.74948341"
                           z3="8.38667"
                           zFract="0.37743789"/>
                     <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="0.04455"
                           xFract="0.00527844"
                           y3="2.15395"
                           yFract="0.25520735"
                           z3="6.3719"
                           zFract="0.28676418"/>
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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="2.11325"
                           xFract="0.25038507"
                           y3="0.0474"
                           yFract="0.00561611"
                           z3="6.34421"
                           zFract="0.285518"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0049064"
                           y3="0.00845"
                           yFract="0.00100118"
                           z3="4.1827"
                           zFract="0.18824032"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a24 a80" order="S"/>
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                     <bond atomRefs2="a24 a74" order="S"/>
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                     <bond atomRefs2="a25 a78" order="S"/>
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                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
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                     <bond atomRefs2="a27 a52" order="S"/>
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                     <bond atomRefs2="a31 a80" order="S"/>
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                     <bond atomRefs2="a31 a75" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
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                     <bond atomRefs2="a33 a48" order="S"/>
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                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
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                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36773"
                           xFract="0.75447038"
                           y3="6.27193"
                           yFract="0.74311967"
                           z3="9.70047"
                           zFract="0.43656481"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00356"
                           xFract="0.0004218"
                           y3="2.12104"
                           yFract="0.25130806"
                           z3="8.42489"
                           zFract="0.37915797"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24326"
                           xFract="0.50275592"
                           y3="4.21897"
                           yFract="0.49987796"
                           z3="6.33926"
                           zFract="0.28529523"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03095"
                           xFract="-0.00366706"
                           y3="4.21553"
                           yFract="0.49947038"
                           z3="6.34863"
                           zFract="0.28571692"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22257"
                           xFract="0.5003045"
                           y3="2.11843"
                           yFract="0.25099882"
                           z3="8.38798"
                           zFract="0.37749685"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12265"
                           xFract="0.25149882"
                           y3="0.04505"
                           yFract="0.00533768"
                           z3="8.43088"
                           zFract="0.37942754"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22709"
                           xFract="0.50084005"
                           y3="6.33332"
                           yFract="0.75039336"
                           z3="4.21077"
                           zFract="0.1895036"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32367"
                           xFract="0.74925"
                           y3="6.30335"
                           yFract="0.74684242"
                           z3="6.23953"
                           zFract="0.28080693"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23082"
                           xFract="0.50128199"
                           y3="2.13349"
                           yFract="0.25278318"
                           z3="4.21445"
                           zFract="0.18966922"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11002"
                           xFract="0.25000237"
                           y3="-0.01295"
                           yFract="-0.00153436"
                           z3="4.21003"
                           zFract="0.1894703"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.14969"
                           xFract="0.49166943"
                           y3="6.32353"
                           yFract="0.74923341"
                           z3="8.32976"
                           zFract="0.37487669"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10482"
                           xFract="0.24938626"
                           y3="2.13276"
                           yFract="0.25269668"
                           z3="6.32662"
                           zFract="0.28472637"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32734"
                           xFract="0.74968483"
                           y3="2.1757"
                           yFract="0.25778436"
                           z3="6.36981"
                           zFract="0.28667012"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32006"
                           xFract="0.74882227"
                           y3="4.10649"
                           yFract="0.48655095"
                           z3="8.52066"
                           zFract="0.38346805"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09821"
                           xFract="0.24860308"
                           y3="6.30507"
                           yFract="0.74704621"
                           z3="6.31653"
                           zFract="0.28427228"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00165"
                           xFract="-0.0001955"
                           y3="6.31798"
                           yFract="0.74857583"
                           z3="4.17379"
                           zFract="0.18783933"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34071"
                           xFract="0.75126896"
                           y3="4.20504"
                           yFract="0.49822749"
                           z3="4.15569"
                           zFract="0.18702475"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11751"
                           xFract="0.25088981"
                           y3="4.14569"
                           yFract="0.4911955"
                           z3="8.46493"
                           zFract="0.38095995"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00538"
                           xFract="-0.00063744"
                           y3="0.00499"
                           yFract="0.00059123"
                           z3="6.35898"
                           zFract="0.28618272"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32525"
                           xFract="0.7494372"
                           y3="0.09454"
                           yFract="0.01120142"
                           z3="8.42777"
                           zFract="0.37928758"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11209"
                           xFract="0.25024763"
                           y3="4.21676"
                           yFract="0.49961611"
                           z3="4.22173"
                           zFract="0.18999685"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34017"
                           xFract="0.75120498"
                           y3="0.00911"
                           yFract="0.00107938"
                           z3="4.19096"
                           zFract="0.18861206"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00957"
                           xFract="-0.00113389"
                           y3="2.11499"
                           yFract="0.25059123"
                           z3="4.20158"
                           zFract="0.18909001"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22367"
                           xFract="0.50043483"
                           y3="0.0159"
                           yFract="0.00188389"
                           z3="6.35992"
                           zFract="0.28622502"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.15462"
                           xFract="0.01831991"
                           y3="6.32988"
                           yFract="0.74998578"
                           z3="8.37519"
                           zFract="0.37692124"/>
                     <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="0.02592"
                           xFract="0.00307109"
                           y3="2.1481"
                           yFract="0.25451422"
                           z3="6.36456"
                           zFract="0.28643384"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11359"
                           xFract="0.25042536"
                           y3="0.02989"
                           yFract="0.00354147"
                           z3="6.34308"
                           zFract="0.28546715"/>
                     <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="0.04602"
                           xFract="0.00545261"
                           y3="0.00868"
                           yFract="0.00102844"
                           z3="4.19302"
                           zFract="0.18870477"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00069668"
                           y3="-0.03104"
                           yFract="-0.00367773"
                           z3="8.49006"
                           zFract="0.38209091"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25758175"
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                           yFract="0.24305569"
                           z3="4.22833"
                           zFract="0.19029388"/>
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                           xFract="0.24854384"
                           y3="2.08165"
                           yFract="0.246641"
                           z3="8.47427"
                           zFract="0.38138029"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4962654"
                           y3="2.14302"
                           yFract="0.25391232"
                           z3="6.32416"
                           zFract="0.28461566"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74933649"
                           y3="-0.2371"
                           yFract="-0.02809242"
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                           zFract="0.28418272"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49497156"
                           y3="-0.02997"
                           yFract="-0.00355095"
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                           zFract="0.18580423"/>
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                           xFract="0.49818246"
                           y3="0.00507"
                           yFract="0.00060071"
                           z3="8.46971"
                           zFract="0.38117507"/>
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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="6.27865"
                           xFract="0.74391588"
                           y3="2.04943"
                           yFract="0.24282346"
                           z3="4.19145"
                           zFract="0.18863411"/>
                     <atom elementType="O"
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                           x3="6.34206"
                           xFract="0.75142891"
                           y3="2.05659"
                           yFract="0.2436718"
                           z3="8.54926"
                           zFract="0.38475518"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
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                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36713"
                           xFract="0.75439929"
                           y3="6.27073"
                           yFract="0.74297749"
                           z3="9.71958"
                           zFract="0.43742484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.0027"
                           xFract="-0.00031991"
                           y3="2.11968"
                           yFract="0.25114692"
                           z3="8.42944"
                           zFract="0.37936274"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24655"
                           xFract="0.50314573"
                           y3="4.22133"
                           yFract="0.50015758"
                           z3="6.33689"
                           zFract="0.28518857"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.0369"
                           xFract="-0.00437204"
                           y3="4.2183"
                           yFract="0.49979858"
                           z3="6.34645"
                           zFract="0.28561881"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22907"
                           xFract="0.50107464"
                           y3="2.11664"
                           yFract="0.25078673"
                           z3="8.39199"
                           zFract="0.37767732"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1229"
                           xFract="0.25152844"
                           y3="0.0366"
                           yFract="0.00433649"
                           z3="8.43689"
                           zFract="0.37969802"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22601"
                           xFract="0.50071209"
                           y3="6.33391"
                           yFract="0.75046327"
                           z3="4.20929"
                           zFract="0.18943699"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32976"
                           xFract="0.74997156"
                           y3="6.29279"
                           yFract="0.74559123"
                           z3="6.22634"
                           zFract="0.28021332"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23506"
                           xFract="0.50178436"
                           y3="2.13304"
                           yFract="0.25272986"
                           z3="4.21289"
                           zFract="0.18959901"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11015"
                           xFract="0.25001777"
                           y3="-0.01706"
                           yFract="-0.00202133"
                           z3="4.21038"
                           zFract="0.18948605"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.15518"
                           xFract="0.49231991"
                           y3="6.32406"
                           yFract="0.74929621"
                           z3="8.33824"
                           zFract="0.37525833"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10343"
                           xFract="0.24922156"
                           y3="2.13267"
                           yFract="0.25268602"
                           z3="6.32793"
                           zFract="0.28478533"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32848"
                           xFract="0.74981991"
                           y3="2.18142"
                           yFract="0.25846209"
                           z3="6.37586"
                           zFract="0.28694239"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31917"
                           xFract="0.74871682"
                           y3="4.11074"
                           yFract="0.4870545"
                           z3="8.52656"
                           zFract="0.38373357"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09627"
                           xFract="0.24837322"
                           y3="6.30484"
                           yFract="0.74701896"
                           z3="6.31998"
                           zFract="0.28442754"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00442"
                           xFract="-0.0005237"
                           y3="6.31769"
                           yFract="0.74854147"
                           z3="4.17451"
                           zFract="0.18787174"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34217"
                           xFract="0.75144194"
                           y3="4.21116"
                           yFract="0.49895261"
                           z3="4.15145"
                           zFract="0.18683393"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11744"
                           xFract="0.25088152"
                           y3="4.1526"
                           yFract="0.49201422"
                           z3="8.47013"
                           zFract="0.38119397"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00812"
                           xFract="-0.00096209"
                           y3="0.00439"
                           yFract="0.00052014"
                           z3="6.35924"
                           zFract="0.28619442"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32518"
                           xFract="0.74942891"
                           y3="0.08478"
                           yFract="0.01004502"
                           z3="8.43424"
                           zFract="0.37957876"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11256"
                           xFract="0.25030332"
                           y3="4.2183"
                           yFract="0.49979858"
                           z3="4.22139"
                           zFract="0.18998155"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34256"
                           xFract="0.75148815"
                           y3="0.00752"
                           yFract="0.000891"
                           z3="4.19452"
                           zFract="0.18877228"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0119"
                           xFract="-0.00140995"
                           y3="2.11309"
                           yFract="0.25036611"
                           z3="4.20155"
                           zFract="0.18908866"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22567"
                           xFract="0.5006718"
                           y3="0.0170"
                           yFract="0.00201422"
                           z3="6.35701"
                           zFract="0.28609406"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.15177"
                           xFract="0.01798223"
                           y3="6.33154"
                           yFract="0.75018246"
                           z3="8.37165"
                           zFract="0.37676193"/>
                     <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="0.01676"
                           xFract="0.00198578"
                           y3="2.14484"
                           yFract="0.25412796"
                           z3="6.36374"
                           zFract="0.28639694"/>
                     <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="2.11395"
                           xFract="0.25046801"
                           y3="0.0214"
                           yFract="0.00253555"
                           z3="6.34286"
                           zFract="0.28545725"/>
                     <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="0.04809"
                           xFract="0.00569787"
                           y3="0.0058"
                           yFract="0.0006872"
                           z3="4.19824"
                           zFract="0.18893969"/>
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                           id="a48"
                           x3="-0.00164"
                           xFract="-0.00019431"
                           y3="-0.03341"
                           yFract="-0.00395853"
                           z3="8.48259"
                           zFract="0.38175473"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25728318"
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                           zFract="0.19035284"/>
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                           yFract="0.2533981"
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                     <bond atomRefs2="a37 a60" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75453318"
                           y3="6.26913"
                           yFract="0.74278791"
                           z3="9.7372"
                           zFract="0.43821782"/>
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                           xFract="-0.00064929"
                           y3="2.11915"
                           yFract="0.25108412"
                           z3="8.43106"
                           zFract="0.37943564"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24766"
                           xFract="0.50327725"
                           y3="4.22194"
                           yFract="0.50022986"
                           z3="6.33582"
                           zFract="0.28514041"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03907"
                           xFract="-0.00462915"
                           y3="4.21916"
                           yFract="0.49990047"
                           z3="6.34531"
                           zFract="0.28556751"/>
                     <atom elementType="Ni"
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                           x3="4.23195"
                           xFract="0.50141588"
                           y3="2.11596"
                           yFract="0.25070616"
                           z3="8.39353"
                           zFract="0.37774662"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12289"
                           xFract="0.25152725"
                           y3="0.0333"
                           yFract="0.0039455"
                           z3="8.43868"
                           zFract="0.37977858"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22533"
                           xFract="0.50063152"
                           y3="6.33396"
                           yFract="0.75046919"
                           z3="4.20866"
                           zFract="0.18940864"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33198"
                           xFract="0.7502346"
                           y3="6.28865"
                           yFract="0.74510071"
                           z3="6.22059"
                           zFract="0.27995455"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23725"
                           xFract="0.50204384"
                           y3="2.13286"
                           yFract="0.25270853"
                           z3="4.21235"
                           zFract="0.18957471"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11002"
                           xFract="0.25000237"
                           y3="-0.01911"
                           yFract="-0.00226422"
                           z3="4.21068"
                           zFract="0.18949955"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.15713"
                           xFract="0.49255095"
                           y3="6.32437"
                           yFract="0.74933294"
                           z3="8.34208"
                           zFract="0.37543114"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10284"
                           xFract="0.24915166"
                           y3="2.13261"
                           yFract="0.25267891"
                           z3="6.32943"
                           zFract="0.28485284"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32891"
                           xFract="0.74987085"
                           y3="2.18347"
                           yFract="0.25870498"
                           z3="6.3787"
                           zFract="0.28707021"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31897"
                           xFract="0.74869313"
                           y3="4.11134"
                           yFract="0.48712559"
                           z3="8.52865"
                           zFract="0.38382763"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09567"
                           xFract="0.24830213"
                           y3="6.30502"
                           yFract="0.74704028"
                           z3="6.32172"
                           zFract="0.28450585"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00547"
                           xFract="-0.0006481"
                           y3="6.31745"
                           yFract="0.74851303"
                           z3="4.17488"
                           zFract="0.18788839"/>
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                           id="a31"
                           x3="6.34286"
                           xFract="0.7515237"
                           y3="4.21369"
                           yFract="0.49925237"
                           z3="4.15021"
                           zFract="0.18677813"/>
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                           id="a32"
                           x3="2.11727"
                           xFract="0.25086137"
                           y3="4.15582"
                           yFract="0.49239573"
                           z3="8.47204"
                           zFract="0.38127993"/>
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                           id="a33"
                           x3="-0.00912"
                           xFract="-0.00108057"
                           y3="0.00424"
                           yFract="0.00050237"
                           z3="6.35913"
                           zFract="0.28618947"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="6.32522"
                           xFract="0.74943365"
                           y3="0.08048"
                           yFract="0.00953555"
                           z3="8.43724"
                           zFract="0.37971377"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11261"
                           xFract="0.25030924"
                           y3="4.21928"
                           yFract="0.49991469"
                           z3="4.22132"
                           zFract="0.1899784"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34365"
                           xFract="0.7516173"
                           y3="0.00707"
                           yFract="0.00083768"
                           z3="4.19633"
                           zFract="0.18885374"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01321"
                           xFract="-0.00156517"
                           y3="2.11243"
                           yFract="0.25028791"
                           z3="4.20146"
                           zFract="0.18908461"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22636"
                           xFract="0.50075355"
                           y3="0.01742"
                           yFract="0.00206398"
                           z3="6.35552"
                           zFract="0.286027"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.1505"
                           xFract="0.01783175"
                           y3="6.33214"
                           yFract="0.75025355"
                           z3="8.37035"
                           zFract="0.37670342"/>
                     <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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                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
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                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
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                     <bond atomRefs2="a40 a58" order="S"/>
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                     <bond atomRefs2="a41 a71" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.37846"
                           xFract="0.75574171"
                           y3="6.25477"
                           yFract="0.74108649"
                           z3="9.8957"
                           zFract="0.44535104"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.03058"
                           xFract="-0.00362322"
                           y3="2.11443"
                           yFract="0.25052488"
                           z3="8.44565"
                           zFract="0.38009226"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25764"
                           xFract="0.50445972"
                           y3="4.22748"
                           yFract="0.50088626"
                           z3="6.3262"
                           zFract="0.28470747"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.05859"
                           xFract="-0.00694194"
                           y3="4.22689"
                           yFract="0.50081635"
                           z3="6.33512"
                           zFract="0.28510891"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.25785"
                           xFract="0.5044846"
                           y3="2.10984"
                           yFract="0.24998104"
                           z3="8.40739"
                           zFract="0.37837039"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12277"
                           xFract="0.25151303"
                           y3="0.00358"
                           yFract="0.00042417"
                           z3="8.45475"
                           zFract="0.3805018"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21917"
                           xFract="0.49990166"
                           y3="6.3344"
                           yFract="0.75052133"
                           z3="4.20298"
                           zFract="0.18915302"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35197"
                           xFract="0.75260308"
                           y3="6.25133"
                           yFract="0.74067891"
                           z3="6.16887"
                           zFract="0.27762691"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25691"
                           xFract="0.50437322"
                           y3="2.13123"
                           yFract="0.2525154"
                           z3="4.20754"
                           zFract="0.18935824"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10888"
                           xFract="0.2498673"
                           y3="-0.03752"
                           yFract="-0.0044455"
                           z3="4.21335"
                           zFract="0.18961971"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.17468"
                           xFract="0.49463033"
                           y3="6.32718"
                           yFract="0.74966588"
                           z3="8.37657"
                           zFract="0.37698335"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09752"
                           xFract="0.24852133"
                           y3="2.13207"
                           yFract="0.25261493"
                           z3="6.34285"
                           zFract="0.2854568"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33272"
                           xFract="0.75032227"
                           y3="2.20189"
                           yFract="0.26088744"
                           z3="6.40433"
                           zFract="0.28822367"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31716"
                           xFract="0.74847867"
                           y3="4.11678"
                           yFract="0.48777014"
                           z3="8.54748"
                           zFract="0.38467507"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09033"
                           xFract="0.24766943"
                           y3="6.30668"
                           yFract="0.74723697"
                           z3="6.33731"
                           zFract="0.28520747"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01494"
                           xFract="-0.00177014"
                           y3="6.31533"
                           yFract="0.74826185"
                           z3="4.17825"
                           zFract="0.18804005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34912"
                           xFract="0.7522654"
                           y3="4.23648"
                           yFract="0.50195261"
                           z3="4.13907"
                           zFract="0.18627678"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11574"
                           xFract="0.25068009"
                           y3="4.18479"
                           yFract="0.4958282"
                           z3="8.4892"
                           zFract="0.38205221"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01813"
                           xFract="-0.0021481"
                           y3="0.00286"
                           yFract="0.00033886"
                           z3="6.35815"
                           zFract="0.28614536"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32554"
                           xFract="0.74947156"
                           y3="0.04175"
                           yFract="0.00494668"
                           z3="8.46423"
                           zFract="0.38092844"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1131"
                           xFract="0.2503673"
                           y3="4.22813"
                           yFract="0.50096327"
                           z3="4.22064"
                           zFract="0.18994779"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3535"
                           xFract="0.75278436"
                           y3="0.00295"
                           yFract="0.00034953"
                           z3="4.21258"
                           zFract="0.18958506"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02499"
                           xFract="-0.0029609"
                           y3="2.10649"
                           yFract="0.24958412"
                           z3="4.20067"
                           zFract="0.18904905"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23253"
                           xFract="0.5014846"
                           y3="0.02126"
                           yFract="0.00251896"
                           z3="6.34209"
                           zFract="0.28542259"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.13905"
                           xFract="0.01647512"
                           y3="6.33748"
                           yFract="0.75088626"
                           z3="8.35863"
                           zFract="0.37617597"/>
                     <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="-0.0203"
                           xFract="-0.00240521"
                           y3="2.13297"
                           yFract="0.25272156"
                           z3="6.36301"
                           zFract="0.28636409"/>
                     <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="2.11462"
                           xFract="0.25054739"
                           y3="-0.01351"
                           yFract="-0.00160071"
                           z3="6.34313"
                           zFract="0.2854694"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.05574"
                           xFract="0.00660427"
                           y3="-0.00913"
                           yFract="-0.00108175"
                           z3="4.21917"
                           zFract="0.18988164"/>
                     <atom elementType="O"
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                           x3="0.0204"
                           xFract="0.00241706"
                           y3="-0.04734"
                           yFract="-0.005609"
                           z3="8.45124"
                           zFract="0.38034383"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25613981"
                           y3="2.06197"
                           yFract="0.24430924"
                           z3="4.23683"
                           zFract="0.19067642"/>
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                           xFract="0.24646801"
                           y3="2.09503"
                           yFract="0.2482263"
                           z3="8.46516"
                           zFract="0.3809703"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22782"
                           xFract="0.50092654"
                           y3="2.12375"
                           yFract="0.25162915"
                           z3="6.30803"
                           zFract="0.28388974"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74842536"
                           y3="-0.23944"
                           yFract="-0.02836967"
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                           zFract="0.28647345"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49436256"
                           y3="-0.00619"
                           yFract="-0.00073341"
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                           zFract="0.1860432"/>
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                           xFract="0.49440403"
                           y3="0.03668"
                           yFract="0.00434597"
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                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.37456"
                           xFract="0.75527962"
                           y3="6.26107"
                           yFract="0.74183294"
                           z3="9.83749"
                           zFract="0.44273132"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.01944"
                           xFract="-0.00230332"
                           y3="2.11659"
                           yFract="0.25078081"
                           z3="8.43875"
                           zFract="0.37978173"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25233"
                           xFract="0.50383057"
                           y3="4.22443"
                           yFract="0.50052488"
                           z3="6.33023"
                           zFract="0.28488884"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.04882"
                           xFract="-0.00578436"
                           y3="4.2222"
                           yFract="0.50026066"
                           z3="6.33933"
                           zFract="0.28529838"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.24653"
                           xFract="0.50314336"
                           y3="2.11254"
                           yFract="0.25030095"
                           z3="8.4005"
                           zFract="0.37806031"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12292"
                           xFract="0.25153081"
                           y3="0.01802"
                           yFract="0.00213507"
                           z3="8.44563"
                           zFract="0.38009136"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22186"
                           xFract="0.50022038"
                           y3="6.33459"
                           yFract="0.75054384"
                           z3="4.20569"
                           zFract="0.18927498"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33786"
                           xFract="0.75093128"
                           y3="6.27319"
                           yFract="0.74326896"
                           z3="6.19369"
                           zFract="0.27874392"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24823"
                           xFract="0.50334479"
                           y3="2.13184"
                           yFract="0.25258768"
                           z3="4.21017"
                           zFract="0.1894766"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10939"
                           xFract="0.24992773"
                           y3="-0.02919"
                           yFract="-0.00345853"
                           z3="4.21284"
                           zFract="0.18959676"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.16878"
                           xFract="0.49393128"
                           y3="6.32634"
                           yFract="0.74956635"
                           z3="8.36224"
                           zFract="0.37633843"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09984"
                           xFract="0.24879621"
                           y3="2.13228"
                           yFract="0.25263981"
                           z3="6.3390"
                           zFract="0.28528353"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33063"
                           xFract="0.75007464"
                           y3="2.19305"
                           yFract="0.25984005"
                           z3="6.3945"
                           zFract="0.28778128"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31838"
                           xFract="0.74862322"
                           y3="4.11357"
                           yFract="0.48738981"
                           z3="8.53969"
                           zFract="0.38432448"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0937"
                           xFract="0.24806872"
                           y3="6.3066"
                           yFract="0.74722749"
                           z3="6.33122"
                           zFract="0.28493339"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0104"
                           xFract="-0.00123223"
                           y3="6.31592"
                           yFract="0.74833175"
                           z3="4.17648"
                           zFract="0.1879604"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34673"
                           xFract="0.75198223"
                           y3="4.22618"
                           yFract="0.50073223"
                           z3="4.1436"
                           zFract="0.18648065"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11626"
                           xFract="0.25074171"
                           y3="4.17191"
                           yFract="0.49430213"
                           z3="8.48099"
                           zFract="0.38168272"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01428"
                           xFract="-0.00169194"
                           y3="0.00408"
                           yFract="0.00048341"
                           z3="6.35794"
                           zFract="0.28613591"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32537"
                           xFract="0.74945142"
                           y3="0.05752"
                           yFract="0.00681517"
                           z3="8.45393"
                           zFract="0.3804649"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11281"
                           xFract="0.25033294"
                           y3="4.22454"
                           yFract="0.50053791"
                           z3="4.22155"
                           zFract="0.18998875"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34926"
                           xFract="0.75228199"
                           y3="0.00518"
                           yFract="0.00061374"
                           z3="4.20675"
                           zFract="0.18932268"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02025"
                           xFract="-0.00239929"
                           y3="2.10937"
                           yFract="0.24992536"
                           z3="4.20107"
                           zFract="0.18906706"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22991"
                           xFract="0.50117417"
                           y3="0.01916"
                           yFract="0.00227014"
                           z3="6.34659"
                           zFract="0.28562511"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.14298"
                           xFract="0.01694076"
                           y3="6.33467"
                           yFract="0.75055332"
                           z3="8.3639"
                           zFract="0.37641314"/>
                     <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="-0.00562"
                           xFract="-0.00066588"
                           y3="2.13841"
                           yFract="0.25336611"
                           z3="6.3640"
                           zFract="0.28640864"/>
                     <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="2.11367"
                           xFract="0.25043483"
                           y3="0.00014"
                           yFract="0.00001659"
                           z3="6.34363"
                           zFract="0.2854919"/>
                     <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="0.0523"
                           xFract="0.00619668"
                           y3="-0.00474"
                           yFract="-0.00056161"
                           z3="4.21075"
                           zFract="0.1895027"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01318"
                           xFract="0.00156161"
                           y3="-0.04359"
                           yFract="-0.00516469"
                           z3="8.46373"
                           zFract="0.38090594"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25658412"
                           y3="2.05819"
                           yFract="0.24386137"
                           z3="4.23499"
                           zFract="0.19059361"/>
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                           xFract="0.24701185"
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                           yFract="0.24782583"
                           z3="8.46728"
                           zFract="0.38106571"/>
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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="0.49943957"
                           y3="2.13085"
                           yFract="0.25247038"
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                           zFract="0.28414266"/>
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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="0.74882701"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75536967"
                           y3="6.26105"
                           yFract="0.74183057"
                           z3="9.85262"
                           zFract="0.44341224"/>
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                           xFract="-0.00229028"
                           y3="2.1167"
                           yFract="0.25079384"
                           z3="8.43812"
                           zFract="0.37975338"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25113"
                           xFract="0.50368839"
                           y3="4.22362"
                           yFract="0.50042891"
                           z3="6.32995"
                           zFract="0.28487624"/>
                     <atom elementType="Ni"
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                           x3="-0.0473"
                           xFract="-0.00560427"
                           y3="4.22052"
                           yFract="0.50006161"
                           z3="6.33896"
                           zFract="0.28528173"/>
                     <atom elementType="Ni"
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                           x3="4.24664"
                           xFract="0.5031564"
                           y3="2.11255"
                           yFract="0.25030213"
                           z3="8.39946"
                           zFract="0.3780135"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12305"
                           xFract="0.25154621"
                           y3="0.01979"
                           yFract="0.00234479"
                           z3="8.44297"
                           zFract="0.37997165"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22182"
                           xFract="0.50021564"
                           y3="6.33508"
                           yFract="0.7506019"
                           z3="4.20596"
                           zFract="0.18928713"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33093"
                           xFract="0.75011019"
                           y3="6.28028"
                           yFract="0.744109"
                           z3="6.19637"
                           zFract="0.27886454"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2482"
                           xFract="0.50334123"
                           y3="2.13169"
                           yFract="0.25256991"
                           z3="4.21083"
                           zFract="0.1895063"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1094"
                           xFract="0.24992891"
                           y3="-0.0289"
                           yFract="-0.00342417"
                           z3="4.21371"
                           zFract="0.18963591"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.17117"
                           xFract="0.49421445"
                           y3="6.32685"
                           yFract="0.74962678"
                           z3="8.36336"
                           zFract="0.37638884"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="2.09982"
                           xFract="0.24879384"
                           y3="2.13224"
                           yFract="0.25263507"
                           z3="6.34168"
                           zFract="0.28540414"/>
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                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3301"
                           xFract="0.75001185"
                           y3="2.19209"
                           yFract="0.2597263"
                           z3="6.3964"
                           zFract="0.28786679"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="6.31893"
                           xFract="0.74868839"
                           y3="4.11251"
                           yFract="0.48726422"
                           z3="8.54035"
                           zFract="0.38435419"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09502"
                           xFract="0.24822512"
                           y3="6.30745"
                           yFract="0.7473282"
                           z3="6.33223"
                           zFract="0.28497885"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.00991"
                           xFract="-0.00117417"
                           y3="6.31548"
                           yFract="0.74827962"
                           z3="4.17611"
                           zFract="0.18794374"/>
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                           id="a31"
                           x3="6.3472"
                           xFract="0.75203791"
                           y3="4.22583"
                           yFract="0.50069076"
                           z3="4.14311"
                           zFract="0.1864586"/>
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                           id="a32"
                           x3="2.11606"
                           xFract="0.25071801"
                           y3="4.17174"
                           yFract="0.49428199"
                           z3="8.48015"
                           zFract="0.38164491"/>
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                           x3="-0.01443"
                           xFract="-0.00170972"
                           y3="0.00489"
                           yFract="0.00057938"
                           z3="6.3571"
                           zFract="0.28609811"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7494455"
                           y3="0.05585"
                           yFract="0.0066173"
                           z3="8.45599"
                           zFract="0.38055761"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.25032227"
                           y3="4.22493"
                           yFract="0.50058412"
                           z3="4.22234"
                           zFract="0.1900243"/>
                     <atom elementType="Zn"
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                           x3="6.3494"
                           xFract="0.75229858"
                           y3="0.00572"
                           yFract="0.00067773"
                           z3="4.20849"
                           zFract="0.18940099"/>
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                           xFract="-0.00246801"
                           y3="2.10971"
                           yFract="0.24996564"
                           z3="4.20115"
                           zFract="0.18907066"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <bond atomRefs2="a34 a69" order="S"/>
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                     <bond atomRefs2="a35 a61" order="S"/>
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                     <bond atomRefs2="a35 a58" order="S"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
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                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
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                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.37603"
                           xFract="0.75545379"
                           y3="6.26102"
                           yFract="0.74182701"
                           z3="9.86671"
                           zFract="0.44404635"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.01922"
                           xFract="-0.00227725"
                           y3="2.11681"
                           yFract="0.25080687"
                           z3="8.43753"
                           zFract="0.37972682"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25001"
                           xFract="0.50355569"
                           y3="4.22288"
                           yFract="0.50034123"
                           z3="6.32969"
                           zFract="0.28486454"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.04588"
                           xFract="-0.00543602"
                           y3="4.21896"
                           yFract="0.49987678"
                           z3="6.33862"
                           zFract="0.28526643"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.24674"
                           xFract="0.50316825"
                           y3="2.11256"
                           yFract="0.25030332"
                           z3="8.3985"
                           zFract="0.3779703"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12316"
                           xFract="0.25155924"
                           y3="0.02143"
                           yFract="0.0025391"
                           z3="8.44049"
                           zFract="0.37986004"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2218"
                           xFract="0.50021327"
                           y3="6.33554"
                           yFract="0.7506564"
                           z3="4.20621"
                           zFract="0.18929838"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32448"
                           xFract="0.74934597"
                           y3="6.28688"
                           yFract="0.744891"
                           z3="6.19887"
                           zFract="0.27897705"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24817"
                           xFract="0.50333768"
                           y3="2.13155"
                           yFract="0.25255332"
                           z3="4.21145"
                           zFract="0.1895342"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1094"
                           xFract="0.24992891"
                           y3="-0.02862"
                           yFract="-0.003391"
                           z3="4.21452"
                           zFract="0.18967237"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.17339"
                           xFract="0.49447749"
                           y3="6.32733"
                           yFract="0.74968365"
                           z3="8.3644"
                           zFract="0.37643564"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09979"
                           xFract="0.24879028"
                           y3="2.13221"
                           yFract="0.25263152"
                           z3="6.34419"
                           zFract="0.2855171"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32961"
                           xFract="0.74995379"
                           y3="2.19119"
                           yFract="0.25961967"
                           z3="6.39817"
                           zFract="0.28794644"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31944"
                           xFract="0.74874882"
                           y3="4.11153"
                           yFract="0.4871481"
                           z3="8.54096"
                           zFract="0.38438164"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09626"
                           xFract="0.24837204"
                           y3="6.30824"
                           yFract="0.7474218"
                           z3="6.33316"
                           zFract="0.2850207"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00946"
                           xFract="-0.00112085"
                           y3="6.31506"
                           yFract="0.74822986"
                           z3="4.17577"
                           zFract="0.18792844"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34764"
                           xFract="0.75209005"
                           y3="4.22551"
                           yFract="0.50065284"
                           z3="4.14265"
                           zFract="0.18643789"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11588"
                           xFract="0.25069668"
                           y3="4.17159"
                           yFract="0.49426422"
                           z3="8.47936"
                           zFract="0.38160936"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01457"
                           xFract="-0.0017263"
                           y3="0.00564"
                           yFract="0.00066825"
                           z3="6.35632"
                           zFract="0.28606301"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32528"
                           xFract="0.74944076"
                           y3="0.05429"
                           yFract="0.00643246"
                           z3="8.45792"
                           zFract="0.38064446"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11264"
                           xFract="0.2503128"
                           y3="4.2253"
                           yFract="0.50062796"
                           z3="4.22309"
                           zFract="0.19005806"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34952"
                           xFract="0.7523128"
                           y3="0.00622"
                           yFract="0.00073697"
                           z3="4.2101"
                           zFract="0.18947345"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02138"
                           xFract="-0.00253318"
                           y3="2.11003"
                           yFract="0.25000355"
                           z3="4.20122"
                           zFract="0.18907381"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23015"
                           xFract="0.50120261"
                           y3="0.01812"
                           yFract="0.00214692"
                           z3="6.34302"
                           zFract="0.28546445"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.14016"
                           xFract="0.01660664"
                           y3="6.33353"
                           yFract="0.75041825"
                           z3="8.36418"
                           zFract="0.37642574"/>
                     <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="-0.00566"
                           xFract="-0.00067062"
                           y3="2.14026"
                           yFract="0.25358531"
                           z3="6.36577"
                           zFract="0.2864883"/>
                     <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="2.11195"
                           xFract="0.25023104"
                           y3="-0.00032"
                           yFract="-0.00003791"
                           z3="6.34517"
                           zFract="0.28556121"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.05129"
                           xFract="0.00607701"
                           y3="-0.0086"
                           yFract="-0.00101896"
                           z3="4.21043"
                           zFract="0.1894883"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01699"
                           xFract="0.00201303"
                           y3="-0.04806"
                           yFract="-0.00569431"
                           z3="8.46389"
                           zFract="0.38091314"/>
                     <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"
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                           x3="2.16538"
                           xFract="0.25656161"
                           y3="2.05659"
                           yFract="0.2436718"
                           z3="4.23754"
                           zFract="0.19070837"/>
                     <atom elementType="O"
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                           x3="2.08196"
                           xFract="0.24667773"
                           y3="2.09403"
                           yFract="0.24810782"
                           z3="8.46437"
                           zFract="0.38093474"/>
                     <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="4.21499"
                           xFract="0.4994064"
                           y3="2.13384"
                           yFract="0.25282464"
                           z3="6.3150"
                           zFract="0.28420342"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.32269"
                           xFract="0.74913389"
                           y3="-0.24556"
                           yFract="-0.02909479"
                           z3="6.35061"
                           zFract="0.28580603"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.3728"
                           xFract="0.75507109"
                           y3="6.26709"
                           yFract="0.74254621"
                           z3="9.88444"
                           zFract="0.44484428"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.01786"
                           xFract="-0.00211611"
                           y3="2.11725"
                           yFract="0.250859"
                           z3="8.4350"
                           zFract="0.37961296"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24672"
                           xFract="0.50316588"
                           y3="4.22004"
                           yFract="0.50000474"
                           z3="6.32891"
                           zFract="0.28482943"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.0416"
                           xFract="-0.00492891"
                           y3="4.21463"
                           yFract="0.49936374"
                           z3="6.3377"
                           zFract="0.28522502"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.24628"
                           xFract="0.50311374"
                           y3="2.11267"
                           yFract="0.25031635"
                           z3="8.39473"
                           zFract="0.37780063"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12337"
                           xFract="0.25158412"
                           y3="0.02772"
                           yFract="0.00328436"
                           z3="8.43125"
                           zFract="0.37944419"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22206"
                           xFract="0.50024408"
                           y3="6.33653"
                           yFract="0.7507737"
                           z3="4.20673"
                           zFract="0.18932178"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.31279"
                           xFract="0.7479609"
                           y3="6.29879"
                           yFract="0.74630213"
                           z3="6.21157"
                           zFract="0.2795486"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2473"
                           xFract="0.5032346"
                           y3="2.13161"
                           yFract="0.25256043"
                           z3="4.21374"
                           zFract="0.18963726"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10908"
                           xFract="0.249891"
                           y3="-0.02691"
                           yFract="-0.00318839"
                           z3="4.2172"
                           zFract="0.18979298"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.17925"
                           xFract="0.4951718"
                           y3="6.32854"
                           yFract="0.74982701"
                           z3="8.36707"
                           zFract="0.37655581"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09995"
                           xFract="0.24880924"
                           y3="2.1321"
                           yFract="0.25261848"
                           z3="6.35168"
                           zFract="0.28585419"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32771"
                           xFract="0.74972867"
                           y3="2.18734"
                           yFract="0.25916351"
                           z3="6.40331"
                           zFract="0.28817777"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32151"
                           xFract="0.74899408"
                           y3="4.10858"
                           yFract="0.48679858"
                           z3="8.54234"
                           zFract="0.38444374"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10064"
                           xFract="0.248891"
                           y3="6.31081"
                           yFract="0.7477263"
                           z3="6.33622"
                           zFract="0.28515842"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00804"
                           xFract="-0.00095261"
                           y3="6.31373"
                           yFract="0.74807227"
                           z3="4.17519"
                           zFract="0.18790234"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34874"
                           xFract="0.75222038"
                           y3="4.22457"
                           yFract="0.50054147"
                           z3="4.14176"
                           zFract="0.18639784"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11541"
                           xFract="0.250641"
                           y3="4.17035"
                           yFract="0.4941173"
                           z3="8.4757"
                           zFract="0.38144464"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01447"
                           xFract="-0.00171445"
                           y3="0.00733"
                           yFract="0.00086848"
                           z3="6.35386"
                           zFract="0.2859523"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32557"
                           xFract="0.74947512"
                           y3="0.05134"
                           yFract="0.00608294"
                           z3="8.46434"
                           zFract="0.38093339"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11249"
                           xFract="0.25029502"
                           y3="4.22597"
                           yFract="0.50070735"
                           z3="4.22577"
                           zFract="0.19017867"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34977"
                           xFract="0.75234242"
                           y3="0.00775"
                           yFract="0.00091825"
                           z3="4.21405"
                           zFract="0.18965122"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02241"
                           xFract="-0.00265521"
                           y3="2.11145"
                           yFract="0.2501718"
                           z3="4.20135"
                           zFract="0.18907966"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22983"
                           xFract="0.50116469"
                           y3="0.01654"
                           yFract="0.00195972"
                           z3="6.33845"
                           zFract="0.28525878"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.13512"
                           xFract="0.01600948"
                           y3="6.33123"
                           yFract="0.75014573"
                           z3="8.3647"
                           zFract="0.37644914"/>
                     <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="-0.00424"
                           xFract="-0.00050237"
                           y3="2.14342"
                           yFract="0.25395972"
                           z3="6.3685"
                           zFract="0.28661116"/>
                     <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="2.10978"
                           xFract="0.24997393"
                           y3="0.00135"
                           yFract="0.00015995"
                           z3="6.34741"
                           zFract="0.28566202"/>
                     <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="0.04936"
                           xFract="0.00584834"
                           y3="-0.01483"
                           yFract="-0.00175711"
                           z3="4.20893"
                           zFract="0.18942079"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02249"
                           xFract="0.00266469"
                           y3="-0.05448"
                           yFract="-0.00645498"
                           z3="8.46537"
                           zFract="0.38097975"/>
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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="0.25653199"
                           y3="2.05371"
                           yFract="0.24333057"
                           z3="4.24178"
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                           xFract="0.24618246"
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                           yFract="0.24860782"
                           z3="8.46005"
                           zFract="0.38074032"/>
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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="0.49918246"
                           y3="2.13876"
                           yFract="0.25340758"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.27">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75502133"
                           y3="6.26788"
                           yFract="0.74263981"
                           z3="9.88674"
                           zFract="0.44494779"/>
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                           xFract="-0.00209479"
                           y3="2.11731"
                           yFract="0.25086611"
                           z3="8.43467"
                           zFract="0.37959811"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24629"
                           xFract="0.50311493"
                           y3="4.21968"
                           yFract="0.49996209"
                           z3="6.32881"
                           zFract="0.28482493"/>
                     <atom elementType="Ni"
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                           x3="-0.04104"
                           xFract="-0.00486256"
                           y3="4.21407"
                           yFract="0.49929739"
                           z3="6.33759"
                           zFract="0.28522007"/>
                     <atom elementType="Ni"
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                           x3="4.24622"
                           xFract="0.50310664"
                           y3="2.11268"
                           yFract="0.25031754"
                           z3="8.39424"
                           zFract="0.37777858"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1234"
                           xFract="0.25158768"
                           y3="0.02853"
                           yFract="0.00338033"
                           z3="8.43005"
                           zFract="0.37939019"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22209"
                           xFract="0.50024763"
                           y3="6.33665"
                           yFract="0.75078791"
                           z3="4.20679"
                           zFract="0.18932448"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.31128"
                           xFract="0.74778199"
                           y3="6.30034"
                           yFract="0.74648578"
                           z3="6.21322"
                           zFract="0.27962286"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24719"
                           xFract="0.50322156"
                           y3="2.13162"
                           yFract="0.25256161"
                           z3="4.21404"
                           zFract="0.18965077"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10903"
                           xFract="0.24988507"
                           y3="-0.02669"
                           yFract="-0.00316232"
                           z3="4.21755"
                           zFract="0.18980873"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18001"
                           xFract="0.49526185"
                           y3="6.3287"
                           yFract="0.74984597"
                           z3="8.36741"
                           zFract="0.37657111"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09997"
                           xFract="0.24881161"
                           y3="2.13208"
                           yFract="0.25261611"
                           z3="6.35265"
                           zFract="0.28589784"/>
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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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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="6.32746"
                           xFract="0.74969905"
                           y3="2.18684"
                           yFract="0.25910427"
                           z3="6.40397"
                           zFract="0.28820747"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
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                           xFract="0.74902607"
                           y3="4.1082"
                           yFract="0.48675355"
                           z3="8.54252"
                           zFract="0.38445185"/>
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                           id="a26"
                           x3="2.10121"
                           xFract="0.24895853"
                           y3="6.31115"
                           yFract="0.74776659"
                           z3="6.33662"
                           zFract="0.28517642"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.00785"
                           xFract="-0.00093009"
                           y3="6.31356"
                           yFract="0.74805213"
                           z3="4.17511"
                           zFract="0.18789874"/>
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                           x3="6.34888"
                           xFract="0.75223697"
                           y3="4.22445"
                           yFract="0.50052725"
                           z3="4.14165"
                           zFract="0.18639289"/>
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                           id="a32"
                           x3="2.11535"
                           xFract="0.25063389"
                           y3="4.17018"
                           yFract="0.49409716"
                           z3="8.47522"
                           zFract="0.38142304"/>
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                           xFract="-0.00171327"
                           y3="0.00754"
                           yFract="0.00089336"
                           z3="6.35355"
                           zFract="0.28593834"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74947867"
                           y3="0.05095"
                           yFract="0.00603673"
                           z3="8.46518"
                           zFract="0.3809712"/>
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                           xFract="0.25029265"
                           y3="4.22605"
                           yFract="0.50071682"
                           z3="4.22612"
                           zFract="0.19019442"/>
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                           xFract="0.75234597"
                           y3="0.00795"
                           yFract="0.00094194"
                           z3="4.21456"
                           zFract="0.18967417"/>
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                           x3="-0.02255"
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                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
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                     <bond atomRefs2="a40 a57" order="S"/>
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                     <bond atomRefs2="a41 a71" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.36975"
                           xFract="0.75470972"
                           y3="6.2754"
                           yFract="0.74353081"
                           z3="9.92305"
                           zFract="0.44658191"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.01622"
                           xFract="-0.0019218"
                           y3="2.11775"
                           yFract="0.25091825"
                           z3="8.43192"
                           zFract="0.37947435"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24506"
                           xFract="0.50296919"
                           y3="4.21669"
                           yFract="0.49960782"
                           z3="6.3275"
                           zFract="0.28476598"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03933"
                           xFract="-0.00465995"
                           y3="4.21242"
                           yFract="0.4991019"
                           z3="6.33655"
                           zFract="0.28517327"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.24607"
                           xFract="0.50308886"
                           y3="2.11271"
                           yFract="0.25032109"
                           z3="8.39036"
                           zFract="0.37760396"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12291"
                           xFract="0.25152962"
                           y3="0.03421"
                           yFract="0.00405332"
                           z3="8.41984"
                           zFract="0.37893069"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22298"
                           xFract="0.50035308"
                           y3="6.33639"
                           yFract="0.75075711"
                           z3="4.20654"
                           zFract="0.18931323"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32365"
                           xFract="0.74924763"
                           y3="6.28583"
                           yFract="0.74476659"
                           z3="6.23054"
                           zFract="0.28040234"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24615"
                           xFract="0.50309834"
                           y3="2.13291"
                           yFract="0.25271445"
                           z3="4.21658"
                           zFract="0.18976508"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10773"
                           xFract="0.24973104"
                           y3="-0.02454"
                           yFract="-0.00290758"
                           z3="4.22013"
                           zFract="0.18992484"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18465"
                           xFract="0.49581161"
                           y3="6.32886"
                           yFract="0.74986493"
                           z3="8.37193"
                           zFract="0.37677453"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10023"
                           xFract="0.24884242"
                           y3="2.13212"
                           yFract="0.25262085"
                           z3="6.3584"
                           zFract="0.28615662"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32521"
                           xFract="0.74943246"
                           y3="2.18207"
                           yFract="0.2585391"
                           z3="6.40934"
                           zFract="0.28844914"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32482"
                           xFract="0.74938626"
                           y3="4.10667"
                           yFract="0.48657227"
                           z3="8.54358"
                           zFract="0.38449955"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10628"
                           xFract="0.24955924"
                           y3="6.3135"
                           yFract="0.74804502"
                           z3="6.3408"
                           zFract="0.28536454"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00729"
                           xFract="-0.00086374"
                           y3="6.31206"
                           yFract="0.74787441"
                           z3="4.17612"
                           zFract="0.18794419"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34945"
                           xFract="0.7523045"
                           y3="4.22513"
                           yFract="0.50060782"
                           z3="4.14164"
                           zFract="0.18639244"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11526"
                           xFract="0.25062322"
                           y3="4.16972"
                           yFract="0.49404265"
                           z3="8.46998"
                           zFract="0.38118722"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01376"
                           xFract="-0.00163033"
                           y3="0.00728"
                           yFract="0.00086256"
                           z3="6.35147"
                           zFract="0.28584473"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32713"
                           xFract="0.74965995"
                           y3="0.04915"
                           yFract="0.00582346"
                           z3="8.47493"
                           zFract="0.38140999"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11261"
                           xFract="0.25030924"
                           y3="4.22596"
                           yFract="0.50070616"
                           z3="4.22931"
                           zFract="0.19033798"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35016"
                           xFract="0.75238863"
                           y3="0.0088"
                           yFract="0.00104265"
                           z3="4.21607"
                           zFract="0.18974212"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0223"
                           xFract="-0.00264218"
                           y3="2.11374"
                           yFract="0.25044313"
                           z3="4.20134"
                           zFract="0.18907921"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22831"
                           xFract="0.5009846"
                           y3="0.01517"
                           yFract="0.00179739"
                           z3="6.33514"
                           zFract="0.28510981"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.12676"
                           xFract="0.01501896"
                           y3="6.32758"
                           yFract="0.74971327"
                           z3="8.36566"
                           zFract="0.37649235"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00083"
                           xFract="-0.00009834"
                           y3="2.14657"
                           yFract="0.25433294"
                           z3="6.37099"
                           zFract="0.28672322"/>
                     <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="2.10886"
                           xFract="0.24986493"
                           y3="0.00715"
                           yFract="0.00084716"
                           z3="6.34909"
                           zFract="0.28573762"/>
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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="0.04682"
                           xFract="0.00554739"
                           y3="-0.02291"
                           yFract="-0.00271445"
                           z3="4.20607"
                           zFract="0.18929208"/>
                     <atom elementType="O"
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                           x3="0.02834"
                           xFract="0.00335782"
                           y3="-0.06113"
                           yFract="-0.00724289"
                           z3="8.46774"
                           zFract="0.38108641"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.16419"
                           xFract="0.25642062"
                           y3="2.05028"
                           yFract="0.24292417"
                           z3="4.24749"
                           zFract="0.19115617"/>
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                           x3="2.07279"
                           xFract="0.24559123"
                           y3="2.10509"
                           yFract="0.24941825"
                           z3="8.45555"
                           zFract="0.3805378"/>
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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="4.2089"
                           xFract="0.49868483"
                           y3="2.14346"
                           yFract="0.25396445"
                           z3="6.32082"
                           zFract="0.28446535"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36677"
                           xFract="0.75435664"
                           y3="6.28394"
                           yFract="0.74454265"
                           z3="9.96427"
                           zFract="0.44843699"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.01456"
                           xFract="-0.00172512"
                           y3="2.11824"
                           yFract="0.2509763"
                           z3="8.4288"
                           zFract="0.37933393"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24367"
                           xFract="0.5028045"
                           y3="4.2133"
                           yFract="0.49920616"
                           z3="6.32602"
                           zFract="0.28469937"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03738"
                           xFract="-0.00442891"
                           y3="4.21055"
                           yFract="0.49888033"
                           z3="6.33537"
                           zFract="0.28512016"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2459"
                           xFract="0.50306872"
                           y3="2.11275"
                           yFract="0.25032583"
                           z3="8.38596"
                           zFract="0.37740594"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12235"
                           xFract="0.25146327"
                           y3="0.04065"
                           yFract="0.00481635"
                           z3="8.40825"
                           zFract="0.37840909"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22398"
                           xFract="0.50047156"
                           y3="6.33608"
                           yFract="0.75072038"
                           z3="4.20626"
                           zFract="0.18930063"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33769"
                           xFract="0.75091114"
                           y3="6.26936"
                           yFract="0.74281517"
                           z3="6.2502"
                           zFract="0.28128713"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24496"
                           xFract="0.50295735"
                           y3="2.13436"
                           yFract="0.25288626"
                           z3="4.21947"
                           zFract="0.18989514"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10625"
                           xFract="0.24955569"
                           y3="-0.0221"
                           yFract="-0.00261848"
                           z3="4.22306"
                           zFract="0.19005671"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18991"
                           xFract="0.49643483"
                           y3="6.32905"
                           yFract="0.74988744"
                           z3="8.37706"
                           zFract="0.3770054"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10053"
                           xFract="0.24887796"
                           y3="2.13216"
                           yFract="0.25262559"
                           z3="6.36494"
                           zFract="0.28645095"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32265"
                           xFract="0.74912915"
                           y3="2.17664"
                           yFract="0.25789573"
                           z3="6.41544"
                           zFract="0.28872367"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32827"
                           xFract="0.74979502"
                           y3="4.10493"
                           yFract="0.48636611"
                           z3="8.54479"
                           zFract="0.38455401"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11203"
                           xFract="0.25024052"
                           y3="6.31617"
                           yFract="0.74836137"
                           z3="6.34554"
                           zFract="0.28557786"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00666"
                           xFract="-0.0007891"
                           y3="6.31036"
                           yFract="0.74767299"
                           z3="4.17725"
                           zFract="0.18799505"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3501"
                           xFract="0.75238152"
                           y3="4.2259"
                           yFract="0.50069905"
                           z3="4.14163"
                           zFract="0.18639199"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11515"
                           xFract="0.25061019"
                           y3="4.1692"
                           yFract="0.49398104"
                           z3="8.46403"
                           zFract="0.38091944"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01296"
                           xFract="-0.00153555"
                           y3="0.00698"
                           yFract="0.00082701"
                           z3="6.34911"
                           zFract="0.28573852"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32887"
                           xFract="0.74986611"
                           y3="0.04711"
                           yFract="0.00558175"
                           z3="8.4860"
                           zFract="0.38190819"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11278"
                           xFract="0.25032938"
                           y3="4.22585"
                           yFract="0.50069313"
                           z3="4.23293"
                           zFract="0.1905009"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35056"
                           xFract="0.75243602"
                           y3="0.00977"
                           yFract="0.00115758"
                           z3="4.21778"
                           zFract="0.18981908"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02203"
                           xFract="-0.00261019"
                           y3="2.11612"
                           yFract="0.25072512"
                           z3="4.20131"
                           zFract="0.18907786"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22663"
                           xFract="0.50078555"
                           y3="0.01384"
                           yFract="0.00163981"
                           z3="6.33205"
                           zFract="0.28497075"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.1180"
                           xFract="0.01398104"
                           y3="6.32377"
                           yFract="0.74926185"
                           z3="8.36668"
                           zFract="0.37653825"/>
                     <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="0.00282"
                           xFract="0.00033412"
                           y3="2.14969"
                           yFract="0.25470261"
                           z3="6.37341"
                           zFract="0.28683213"/>
                     <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="2.10814"
                           xFract="0.24977962"
                           y3="0.0135"
                           yFract="0.00159953"
                           z3="6.35067"
                           zFract="0.28580873"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.04421"
                           xFract="0.00523815"
                           y3="-0.03117"
                           yFract="-0.00369313"
                           z3="4.20303"
                           zFract="0.18915527"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03417"
                           xFract="0.00404858"
                           y3="-0.06774"
                           yFract="-0.00802607"
                           z3="8.47021"
                           zFract="0.38119757"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25629858"
                           y3="2.04683"
                           yFract="0.2425154"
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                           zFract="0.19141989"/>
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                           xFract="0.24499289"
                           y3="2.11224"
                           yFract="0.2502654"
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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="0.49815166"
                           y3="2.14808"
                           yFract="0.25451185"
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                           zFract="0.28460891"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.2500"
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                           xFract="0.75407227"
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                           yFract="0.24117891"
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                           xFract="0.0000"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.24935664"
                           y3="4.21263"
                           yFract="0.49912678"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.32">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.7542109"
                           y3="6.28851"
                           yFract="0.74508412"
                           z3="9.98883"
                           zFract="0.4495423"/>
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                           yFract="0.25095735"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.24557"
                           xFract="0.50302962"
                           y3="4.21435"
                           yFract="0.49933057"
                           z3="6.32567"
                           zFract="0.28468362"/>
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                           xFract="-0.00459834"
                           y3="4.21103"
                           yFract="0.4989372"
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                           zFract="0.28510081"/>
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                           xFract="0.50326777"
                           y3="2.11202"
                           yFract="0.25023934"
                           z3="8.38676"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.25144431"
                           y3="0.03952"
                           yFract="0.00468246"
                           z3="8.40816"
                           zFract="0.37840504"/>
                     <atom elementType="Ni"
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                           x3="4.22505"
                           xFract="0.50059834"
                           y3="6.3360"
                           yFract="0.7507109"
                           z3="4.20703"
                           zFract="0.18933528"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.33749"
                           xFract="0.75088744"
                           y3="6.26939"
                           yFract="0.74281872"
                           z3="6.25521"
                           zFract="0.2815126"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24573"
                           xFract="0.50304858"
                           y3="2.13521"
                           yFract="0.25298697"
                           z3="4.21964"
                           zFract="0.18990279"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1056"
                           xFract="0.24947867"
                           y3="-0.02241"
                           yFract="-0.00265521"
                           z3="4.2229"
                           zFract="0.1900495"/>
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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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19122"
                           xFract="0.49659005"
                           y3="6.32806"
                           yFract="0.74977014"
                           z3="8.38025"
                           zFract="0.37714896"/>
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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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                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10021"
                           xFract="0.24884005"
                           y3="2.13265"
                           yFract="0.25268365"
                           z3="6.36324"
                           zFract="0.28637444"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74908412"
                           y3="2.17472"
                           yFract="0.25766825"
                           z3="6.41658"
                           zFract="0.28877498"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74987085"
                           y3="4.10653"
                           yFract="0.48655569"
                           z3="8.54561"
                           zFract="0.38459091"/>
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                           x3="2.1140"
                           xFract="0.25047393"
                           y3="6.31605"
                           yFract="0.74834716"
                           z3="6.34744"
                           zFract="0.28566337"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.00769"
                           xFract="-0.00091114"
                           y3="6.31043"
                           yFract="0.74768128"
                           z3="4.1784"
                           zFract="0.1880468"/>
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                           x3="6.34939"
                           xFract="0.75229739"
                           y3="4.22827"
                           yFract="0.50097986"
                           z3="4.1415"
                           zFract="0.18638614"/>
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                           x3="2.11588"
                           xFract="0.25069668"
                           y3="4.17136"
                           yFract="0.49423697"
                           z3="8.46192"
                           zFract="0.38082448"/>
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                           xFract="-0.00171564"
                           y3="0.0057"
                           yFract="0.00067536"
                           z3="6.34956"
                           zFract="0.28575878"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75000355"
                           y3="0.04478"
                           yFract="0.00530569"
                           z3="8.49146"
                           zFract="0.38215392"/>
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                     <bond atomRefs2="a40 a57" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.36276"
                           xFract="0.75388152"
                           y3="6.29762"
                           yFract="0.74616351"
                           z3="10.03292"
                           zFract="0.45152655"/>
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                           x3="-0.01733"
                           xFract="-0.00205332"
                           y3="2.11777"
                           yFract="0.25092062"
                           z3="8.42882"
                           zFract="0.37933483"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24923"
                           xFract="0.50346327"
                           y3="4.21633"
                           yFract="0.49956517"
                           z3="6.32505"
                           zFract="0.28465572"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.04157"
                           xFract="-0.00492536"
                           y3="4.21193"
                           yFract="0.49904384"
                           z3="6.33413"
                           zFract="0.28506436"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2508"
                           xFract="0.50364929"
                           y3="2.11062"
                           yFract="0.25007346"
                           z3="8.38835"
                           zFract="0.3775135"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12191"
                           xFract="0.25141114"
                           y3="0.03726"
                           yFract="0.00441469"
                           z3="8.40817"
                           zFract="0.37840549"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22702"
                           xFract="0.50083175"
                           y3="6.33587"
                           yFract="0.7506955"
                           z3="4.20854"
                           zFract="0.18940324"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33686"
                           xFract="0.7508128"
                           y3="6.26966"
                           yFract="0.74285071"
                           z3="6.26442"
                           zFract="0.28192709"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2472"
                           xFract="0.50322275"
                           y3="2.13676"
                           yFract="0.25317062"
                           z3="4.21992"
                           zFract="0.18991539"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10443"
                           xFract="0.24934005"
                           y3="-0.02303"
                           yFract="-0.00272867"
                           z3="4.22255"
                           zFract="0.19003375"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19368"
                           xFract="0.49688152"
                           y3="6.32613"
                           yFract="0.74954147"
                           z3="8.38632"
                           zFract="0.37742214"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09961"
                           xFract="0.24876896"
                           y3="2.13356"
                           yFract="0.25279147"
                           z3="6.35988"
                           zFract="0.28622322"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32157"
                           xFract="0.74900118"
                           y3="2.17114"
                           yFract="0.25724408"
                           z3="6.41861"
                           zFract="0.28886634"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33003"
                           xFract="0.75000355"
                           y3="4.10968"
                           yFract="0.48692891"
                           z3="8.54716"
                           zFract="0.38466067"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11765"
                           xFract="0.2509064"
                           y3="6.31577"
                           yFract="0.74831398"
                           z3="6.35093"
                           zFract="0.28582043"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00966"
                           xFract="-0.00114455"
                           y3="6.31058"
                           yFract="0.74769905"
                           z3="4.18059"
                           zFract="0.18814536"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34804"
                           xFract="0.75213744"
                           y3="4.2328"
                           yFract="0.50151659"
                           z3="4.14129"
                           zFract="0.18637669"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11727"
                           xFract="0.25086137"
                           y3="4.17542"
                           yFract="0.49471801"
                           z3="8.45798"
                           zFract="0.38064716"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01738"
                           xFract="-0.00205924"
                           y3="0.00326"
                           yFract="0.00038626"
                           z3="6.35048"
                           zFract="0.28580018"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3322"
                           xFract="0.75026066"
                           y3="0.04034"
                           yFract="0.00477962"
                           z3="8.50179"
                           zFract="0.38261881"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11319"
                           xFract="0.25037796"
                           y3="4.2246"
                           yFract="0.50054502"
                           z3="4.23487"
                           zFract="0.19058821"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34949"
                           xFract="0.75230924"
                           y3="0.00552"
                           yFract="0.00065403"
                           z3="4.21876"
                           zFract="0.18986319"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01939"
                           xFract="-0.00229739"
                           y3="2.1182"
                           yFract="0.25097156"
                           z3="4.20223"
                           zFract="0.18911926"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23157"
                           xFract="0.50137085"
                           y3="0.00773"
                           yFract="0.00091588"
                           z3="6.33701"
                           zFract="0.28519397"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.10773"
                           xFract="0.01276422"
                           y3="6.32128"
                           yFract="0.74896682"
                           z3="8.37332"
                           zFract="0.37683708"/>
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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="0.00416"
                           xFract="0.00049289"
                           y3="2.14844"
                           yFract="0.2545545"
                           z3="6.36886"
                           zFract="0.28662736"/>
                     <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="2.10969"
                           xFract="0.24996327"
                           y3="0.02259"
                           yFract="0.00267654"
                           z3="6.34572"
                           zFract="0.28558596"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.04426"
                           xFract="0.00524408"
                           y3="-0.03745"
                           yFract="-0.0044372"
                           z3="4.20118"
                           zFract="0.18907201"/>
                     <atom elementType="O"
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                           x3="0.03966"
                           xFract="0.00469905"
                           y3="-0.07107"
                           yFract="-0.00842062"
                           z3="8.46943"
                           zFract="0.38116247"/>
                     <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="0.25577962"
                           y3="2.04791"
                           yFract="0.24264336"
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                           zFract="0.19149865"/>
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                           xFract="0.24468009"
                           y3="2.12153"
                           yFract="0.25136611"
                           z3="8.45263"
                           zFract="0.38040639"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.35515"
                           xFract="0.75297986"
                           y3="6.31518"
                           yFract="0.74824408"
                           z3="10.08426"
                           zFract="0.45383708"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.02043"
                           xFract="-0.00242062"
                           y3="2.11722"
                           yFract="0.25085545"
                           z3="8.42918"
                           zFract="0.37935104"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25545"
                           xFract="0.50420024"
                           y3="4.21947"
                           yFract="0.4999372"
                           z3="6.32444"
                           zFract="0.28462826"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.04632"
                           xFract="-0.00548815"
                           y3="4.21335"
                           yFract="0.49921209"
                           z3="6.33304"
                           zFract="0.2850153"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.25615"
                           xFract="0.50428318"
                           y3="2.10823"
                           yFract="0.24979028"
                           z3="8.39147"
                           zFract="0.37765392"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12158"
                           xFract="0.25137204"
                           y3="0.03283"
                           yFract="0.00388981"
                           z3="8.40964"
                           zFract="0.37847165"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22971"
                           xFract="0.50115047"
                           y3="6.33592"
                           yFract="0.75070142"
                           z3="4.2112"
                           zFract="0.18952295"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33403"
                           xFract="0.75047749"
                           y3="6.27176"
                           yFract="0.74309953"
                           z3="6.27685"
                           zFract="0.2824865"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24964"
                           xFract="0.50351185"
                           y3="2.13879"
                           yFract="0.25341114"
                           z3="4.22005"
                           zFract="0.18992124"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10298"
                           xFract="0.24916825"
                           y3="-0.0243"
                           yFract="-0.00287915"
                           z3="4.2217"
                           zFract="0.1899955"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19732"
                           xFract="0.4973128"
                           y3="6.32274"
                           yFract="0.74913981"
                           z3="8.39599"
                           zFract="0.37785734"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09868"
                           xFract="0.24865877"
                           y3="2.13484"
                           yFract="0.25294313"
                           z3="6.3536"
                           zFract="0.28594059"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32077"
                           xFract="0.7489064"
                           y3="2.16593"
                           yFract="0.25662678"
                           z3="6.42088"
                           zFract="0.2889685"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3312"
                           xFract="0.75014218"
                           y3="4.11544"
                           yFract="0.48761137"
                           z3="8.54961"
                           zFract="0.38477093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12273"
                           xFract="0.25150829"
                           y3="6.31505"
                           yFract="0.74822867"
                           z3="6.35565"
                           zFract="0.28603285"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01296"
                           xFract="-0.00153555"
                           y3="6.3110"
                           yFract="0.74774882"
                           z3="4.18418"
                           zFract="0.18830693"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34583"
                           xFract="0.75187559"
                           y3="4.24019"
                           yFract="0.50239218"
                           z3="4.1412"
                           zFract="0.18637264"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11969"
                           xFract="0.2511481"
                           y3="4.18158"
                           yFract="0.49544787"
                           z3="8.4522"
                           zFract="0.38038704"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02198"
                           xFract="-0.00260427"
                           y3="-0.00066"
                           yFract="-0.0000782"
                           z3="6.35242"
                           zFract="0.28588749"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33557"
                           xFract="0.75065995"
                           y3="0.03319"
                           yFract="0.00393246"
                           z3="8.5179"
                           zFract="0.38334383"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11352"
                           xFract="0.25041706"
                           y3="4.22351"
                           yFract="0.50041588"
                           z3="4.23619"
                           zFract="0.19064761"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34812"
                           xFract="0.75214692"
                           y3="0.00123"
                           yFract="0.00014573"
                           z3="4.21969"
                           zFract="0.18990504"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01688"
                           xFract="-0.0020"
                           y3="2.1200"
                           yFract="0.25118483"
                           z3="4.20329"
                           zFract="0.18916697"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23695"
                           xFract="0.50200829"
                           y3="0.00166"
                           yFract="0.00019668"
                           z3="6.34295"
                           zFract="0.2854613"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.09775"
                           xFract="0.01158175"
                           y3="6.3189"
                           yFract="0.74868483"
                           z3="8.38078"
                           zFract="0.37717282"/>
                     <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="0.00446"
                           xFract="0.00052844"
                           y3="2.14642"
                           yFract="0.25431517"
                           z3="6.3634"
                           zFract="0.28638164"/>
                     <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="2.11125"
                           xFract="0.2501481"
                           y3="0.03075"
                           yFract="0.00364336"
                           z3="6.34066"
                           zFract="0.28535824"/>
                     <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="0.0444"
                           xFract="0.00526066"
                           y3="-0.04291"
                           yFract="-0.00508412"
                           z3="4.19974"
                           zFract="0.1890072"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04533"
                           xFract="0.00537085"
                           y3="-0.07395"
                           yFract="-0.00876185"
                           z3="8.4683"
                           zFract="0.38111161"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25523934"
                           y3="2.0497"
                           yFract="0.24285545"
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                           zFract="0.1915045"/>
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                           xFract="0.24443602"
                           y3="2.1305"
                           yFract="0.25242891"
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                           zFract="0.38052205"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49756398"
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                           yFract="0.25396327"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.0000"
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                           xFract="0.74654028"
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                           xFract="0.75466351"
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                           xFract="0.0000"
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                           xFract="-0.02398578"
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                           yFract="0.74293957"
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                           zFract="0.28171647"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24961493"
                           y3="4.20444"
                           yFract="0.4981564"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.37">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75177725"
                           y3="6.3386"
                           yFract="0.75101896"
                           z3="10.15272"
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                           yFract="0.25076896"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50518246"
                           y3="4.22366"
                           yFract="0.50043365"
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                           yFract="0.49943839"
                           z3="6.33159"
                           zFract="0.28495005"/>
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                           y3="2.10503"
                           yFract="0.24941114"
                           z3="8.39563"
                           zFract="0.37784113"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           x3="2.12114"
                           xFract="0.25131991"
                           y3="0.02693"
                           yFract="0.00319076"
                           z3="8.41158"
                           zFract="0.37855896"/>
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                           xFract="0.50157583"
                           y3="6.33598"
                           yFract="0.75070853"
                           z3="4.21474"
                           zFract="0.18968227"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.75002962"
                           y3="6.27457"
                           yFract="0.74343246"
                           z3="6.29343"
                           zFract="0.28323267"/>
                     <atom elementType="Mg"
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                           x3="4.2529"
                           xFract="0.5038981"
                           y3="2.1415"
                           yFract="0.25373223"
                           z3="4.22023"
                           zFract="0.18992934"/>
                     <atom elementType="Mg"
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                           x3="2.10105"
                           xFract="0.24893957"
                           y3="-0.0260"
                           yFract="-0.00308057"
                           z3="4.22058"
                           zFract="0.18994509"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.20219"
                           xFract="0.49788981"
                           y3="6.31822"
                           yFract="0.74860427"
                           z3="8.40889"
                           zFract="0.37843789"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09745"
                           xFract="0.24851303"
                           y3="2.13656"
                           yFract="0.25314692"
                           z3="6.34523"
                           zFract="0.28556391"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74877962"
                           y3="2.15898"
                           yFract="0.25580332"
                           z3="6.42391"
                           zFract="0.28910486"/>
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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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                           xFract="0.75032583"
                           y3="4.12312"
                           yFract="0.48852133"
                           z3="8.55288"
                           zFract="0.38491809"/>
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                           xFract="0.25231043"
                           y3="6.31408"
                           yFract="0.74811374"
                           z3="6.36194"
                           zFract="0.28631593"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00205687"
                           y3="6.31155"
                           yFract="0.74781398"
                           z3="4.18897"
                           zFract="0.1885225"/>
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                           xFract="0.75152725"
                           y3="4.25004"
                           yFract="0.50355924"
                           z3="4.14108"
                           zFract="0.18636724"/>
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                           xFract="0.25153081"
                           y3="4.1898"
                           yFract="0.4964218"
                           z3="8.44449"
                           zFract="0.38004005"/>
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                           xFract="-0.00333175"
                           y3="-0.00588"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.34224"
                           xFract="0.75145024"
                           y3="6.3430"
                           yFract="0.75154028"
                           z3="10.14925"
                           zFract="0.45676193"/>
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                           x3="-0.02379"
                           xFract="-0.00281872"
                           y3="2.1167"
                           yFract="0.25079384"
                           z3="8.42921"
                           zFract="0.37935239"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2634"
                           xFract="0.50514218"
                           y3="4.22111"
                           yFract="0.50013152"
                           z3="6.32444"
                           zFract="0.28462826"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.05233"
                           xFract="-0.00620024"
                           y3="4.21403"
                           yFract="0.49929265"
                           z3="6.33191"
                           zFract="0.28496445"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.26336"
                           xFract="0.50513744"
                           y3="2.10494"
                           yFract="0.24940047"
                           z3="8.39511"
                           zFract="0.37781773"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12134"
                           xFract="0.2513436"
                           y3="0.02768"
                           yFract="0.00327962"
                           z3="8.41091"
                           zFract="0.3785288"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23181"
                           xFract="0.50139929"
                           y3="6.33678"
                           yFract="0.75080332"
                           z3="4.21517"
                           zFract="0.18970162"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3331"
                           xFract="0.7503673"
                           y3="6.27057"
                           yFract="0.74295853"
                           z3="6.29332"
                           zFract="0.28322772"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2523"
                           xFract="0.50382701"
                           y3="2.14025"
                           yFract="0.25358412"
                           z3="4.22045"
                           zFract="0.18993924"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10209"
                           xFract="0.2490628"
                           y3="-0.02555"
                           yFract="-0.00302725"
                           z3="4.22116"
                           zFract="0.1899712"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20448"
                           xFract="0.49816114"
                           y3="6.31765"
                           yFract="0.74853673"
                           z3="8.41086"
                           zFract="0.37852655"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09787"
                           xFract="0.2485628"
                           y3="2.13577"
                           yFract="0.25305332"
                           z3="6.34613"
                           zFract="0.28560441"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31967"
                           xFract="0.74877607"
                           y3="2.15889"
                           yFract="0.25579265"
                           z3="6.42301"
                           zFract="0.28906436"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33185"
                           xFract="0.75021919"
                           y3="4.12461"
                           yFract="0.48869787"
                           z3="8.55302"
                           zFract="0.38492439"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12883"
                           xFract="0.25223104"
                           y3="6.31443"
                           yFract="0.74815521"
                           z3="6.36025"
                           zFract="0.28623987"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01702"
                           xFract="-0.00201659"
                           y3="6.31121"
                           yFract="0.7477737"
                           z3="4.18947"
                           zFract="0.188545"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34342"
                           xFract="0.75159005"
                           y3="4.24962"
                           yFract="0.50350948"
                           z3="4.14214"
                           zFract="0.18641494"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12317"
                           xFract="0.25156043"
                           y3="4.18642"
                           yFract="0.49602133"
                           z3="8.44429"
                           zFract="0.38003105"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.0267"
                           xFract="-0.00316351"
                           y3="-0.00569"
                           yFract="-0.00067417"
                           z3="6.35541"
                           zFract="0.28602205"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34009"
                           xFract="0.7511955"
                           y3="0.02234"
                           yFract="0.00264692"
                           z3="8.54185"
                           zFract="0.38442169"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11362"
                           xFract="0.25042891"
                           y3="4.22299"
                           yFract="0.50035427"
                           z3="4.23702"
                           zFract="0.19068497"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34589"
                           xFract="0.7518827"
                           y3="-0.00275"
                           yFract="-0.00032583"
                           z3="4.22107"
                           zFract="0.18996715"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01471"
                           xFract="-0.00174289"
                           y3="2.12205"
                           yFract="0.25142773"
                           z3="4.20472"
                           zFract="0.18923132"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24284"
                           xFract="0.50270616"
                           y3="-0.00488"
                           yFract="-0.0005782"
                           z3="6.35108"
                           zFract="0.28582718"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.08389"
                           xFract="0.00993957"
                           y3="6.31476"
                           yFract="0.74819431"
                           z3="8.39206"
                           zFract="0.37768047"/>
                     <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="0.00291"
                           xFract="0.00034479"
                           y3="2.14281"
                           yFract="0.25388744"
                           z3="6.35584"
                           zFract="0.2860414"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11265"
                           xFract="0.25031398"
                           y3="0.03906"
                           yFract="0.00462796"
                           z3="6.33598"
                           zFract="0.28514761"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.04344"
                           xFract="0.00514692"
                           y3="-0.04981"
                           yFract="-0.00590166"
                           z3="4.19824"
                           zFract="0.18893969"/>
                     <atom elementType="O"
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                           x3="0.05454"
                           xFract="0.00646209"
                           y3="-0.07858"
                           yFract="-0.00931043"
                           z3="8.46725"
                           zFract="0.38106436"/>
                     <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="0.25457227"
                           y3="2.05219"
                           yFract="0.24315047"
                           z3="4.25224"
                           zFract="0.19136994"/>
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                           x3="2.06062"
                           xFract="0.24414929"
                           y3="2.14244"
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                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.34116"
                           xFract="0.75132227"
                           y3="6.34473"
                           yFract="0.75174526"
                           z3="10.14788"
                           zFract="0.45670027"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.02348"
                           xFract="-0.00278199"
                           y3="2.11678"
                           yFract="0.25080332"
                           z3="8.42903"
                           zFract="0.37934428"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.26327"
                           xFract="0.50512678"
                           y3="4.2201"
                           yFract="0.50001185"
                           z3="6.32477"
                           zFract="0.28464311"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.0522"
                           xFract="-0.00618483"
                           y3="4.21355"
                           yFract="0.49923578"
                           z3="6.33204"
                           zFract="0.2849703"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.26339"
                           xFract="0.505141"
                           y3="2.10491"
                           yFract="0.24939692"
                           z3="8.39491"
                           zFract="0.37780873"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12142"
                           xFract="0.25135308"
                           y3="0.02797"
                           yFract="0.00331398"
                           z3="8.41064"
                           zFract="0.37851665"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23122"
                           xFract="0.50132938"
                           y3="6.33709"
                           yFract="0.75084005"
                           z3="4.21533"
                           zFract="0.18970882"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33422"
                           xFract="0.7505"
                           y3="6.26899"
                           yFract="0.74277133"
                           z3="6.29328"
                           zFract="0.28322592"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25206"
                           xFract="0.50379858"
                           y3="2.13975"
                           yFract="0.25352488"
                           z3="4.22054"
                           zFract="0.18994329"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1025"
                           xFract="0.24911137"
                           y3="-0.02538"
                           yFract="-0.00300711"
                           z3="4.22139"
                           zFract="0.18998155"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20538"
                           xFract="0.49826777"
                           y3="6.31742"
                           yFract="0.74850948"
                           z3="8.41164"
                           zFract="0.37856166"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09804"
                           xFract="0.24858294"
                           y3="2.13546"
                           yFract="0.25301659"
                           z3="6.34649"
                           zFract="0.28562061"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31966"
                           xFract="0.74877488"
                           y3="2.15886"
                           yFract="0.2557891"
                           z3="6.42266"
                           zFract="0.2890486"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3315"
                           xFract="0.75017773"
                           y3="4.12519"
                           yFract="0.48876659"
                           z3="8.55308"
                           zFract="0.38492709"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12857"
                           xFract="0.25220024"
                           y3="6.31456"
                           yFract="0.74817062"
                           z3="6.35958"
                           zFract="0.28620972"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01688"
                           xFract="-0.0020"
                           y3="6.31107"
                           yFract="0.74775711"
                           z3="4.18966"
                           zFract="0.18855356"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34363"
                           xFract="0.75161493"
                           y3="4.24945"
                           yFract="0.50348934"
                           z3="4.14256"
                           zFract="0.18643384"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12326"
                           xFract="0.25157109"
                           y3="4.18509"
                           yFract="0.49586374"
                           z3="8.4442"
                           zFract="0.380027"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02614"
                           xFract="-0.00309716"
                           y3="-0.00561"
                           yFract="-0.00066469"
                           z3="6.35556"
                           zFract="0.2860288"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34011"
                           xFract="0.75119787"
                           y3="0.02183"
                           yFract="0.00258649"
                           z3="8.54282"
                           zFract="0.38446535"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11348"
                           xFract="0.25041232"
                           y3="4.22336"
                           yFract="0.5003981"
                           z3="4.23664"
                           zFract="0.19066787"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34573"
                           xFract="0.75186374"
                           y3="-0.00207"
                           yFract="-0.00024526"
                           z3="4.22113"
                           zFract="0.18996985"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01517"
                           xFract="-0.00179739"
                           y3="2.12191"
                           yFract="0.25141114"
                           z3="4.20473"
                           zFract="0.18923177"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24233"
                           xFract="0.50264573"
                           y3="-0.00426"
                           yFract="-0.00050474"
                           z3="6.35116"
                           zFract="0.28583078"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.08367"
                           xFract="0.00991351"
                           y3="6.31437"
                           yFract="0.7481481"
                           z3="8.39258"
                           zFract="0.37770387"/>
                     <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="0.00215"
                           xFract="0.00025474"
                           y3="2.14245"
                           yFract="0.25384479"
                           z3="6.35574"
                           zFract="0.2860369"/>
                     <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="2.11238"
                           xFract="0.25028199"
                           y3="0.03805"
                           yFract="0.00450829"
                           z3="6.3368"
                           zFract="0.28518452"/>
                     <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="0.04299"
                           xFract="0.0050936"
                           y3="-0.04966"
                           yFract="-0.00588389"
                           z3="4.1984"
                           zFract="0.18894689"/>
                     <atom elementType="O"
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                           x3="0.05519"
                           xFract="0.0065391"
                           y3="-0.07889"
                           yFract="-0.00934716"
                           z3="8.46743"
                           zFract="0.38107246"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2545936"
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                           yFract="0.2431564"
                           z3="4.2510"
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                           xFract="0.24416351"
                           y3="2.14243"
                           yFract="0.25384242"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49761019"
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                           yFract="0.25354265"
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                           xFract="0.7500"
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                           zFract="0.09495005"/>
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                           yFract="0.2500"
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                           xFract="0.74648223"
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                           yFract="0.24318483"
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                           xFract="0.75493128"
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                           yFract="0.23657109"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="-0.02421682"
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                           yFract="0.74266943"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           x3="2.10833"
                           xFract="0.24980213"
                           y3="4.20222"
                           yFract="0.49789336"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.01395972"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.42">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75118957"
                           y3="6.3474"
                           yFract="0.75206161"
                           z3="10.15237"
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                           yFract="0.25083057"
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                           zFract="0.37932313"/>
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5050545"
                           y3="4.21754"
                           yFract="0.49970853"
                           z3="6.32559"
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                           yFract="0.49908057"
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                           y3="2.10484"
                           yFract="0.24938863"
                           z3="8.39435"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.25137322"
                           y3="0.0288"
                           yFract="0.00341232"
                           z3="8.41013"
                           zFract="0.3784937"/>
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                           xFract="0.50119905"
                           y3="6.33783"
                           yFract="0.75092773"
                           z3="4.21572"
                           zFract="0.18972637"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.75077251"
                           y3="6.26574"
                           yFract="0.74238626"
                           z3="6.29308"
                           zFract="0.28321692"/>
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                           xFract="0.50371209"
                           y3="2.13839"
                           yFract="0.25336374"
                           z3="4.22063"
                           zFract="0.18994734"/>
                     <atom elementType="Mg"
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                           xFract="0.24923815"
                           y3="-0.02487"
                           yFract="-0.00294668"
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                           zFract="0.1900081"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49855213"
                           y3="6.31696"
                           yFract="0.74845498"
                           z3="8.41342"
                           zFract="0.37864176"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.24863507"
                           y3="2.13463"
                           yFract="0.25291825"
                           z3="6.3476"
                           zFract="0.28567057"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74878318"
                           y3="2.15887"
                           yFract="0.25579028"
                           z3="6.42161"
                           zFract="0.28900135"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75007346"
                           y3="4.12659"
                           yFract="0.48893246"
                           z3="8.55315"
                           zFract="0.38493024"/>
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                           xFract="0.25205687"
                           y3="6.31483"
                           yFract="0.74820261"
                           z3="6.3577"
                           zFract="0.28612511"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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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="-0.00195261"
                           y3="6.31075"
                           yFract="0.74771919"
                           z3="4.19033"
                           zFract="0.18858371"/>
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                           xFract="0.7516872"
                           y3="4.24891"
                           yFract="0.50342536"
                           z3="4.1436"
                           zFract="0.18648065"/>
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                           x3="2.12344"
                           xFract="0.25159242"
                           y3="4.18149"
                           yFract="0.4954372"
                           z3="8.44432"
                           zFract="0.3800324"/>
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                           xFract="-0.00292299"
                           y3="-0.00533"
                           yFract="-0.00063152"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.33662"
                           xFract="0.75078436"
                           y3="6.35552"
                           yFract="0.7530237"
                           z3="10.16601"
                           zFract="0.4575162"/>
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                           x3="-0.02037"
                           xFract="-0.00241351"
                           y3="2.11772"
                           yFract="0.25091469"
                           z3="8.42713"
                           zFract="0.37925878"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.26083"
                           xFract="0.50483768"
                           y3="4.20975"
                           yFract="0.49878555"
                           z3="6.32808"
                           zFract="0.28479208"/>
                     <atom elementType="Ni"
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                           x3="-0.04989"
                           xFract="-0.00591114"
                           y3="4.20828"
                           yFract="0.49861137"
                           z3="6.33377"
                           zFract="0.28504815"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.26363"
                           xFract="0.50516943"
                           y3="2.10462"
                           yFract="0.24936256"
                           z3="8.39267"
                           zFract="0.37770792"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12213"
                           xFract="0.2514372"
                           y3="0.03133"
                           yFract="0.00371209"
                           z3="8.40856"
                           zFract="0.37842304"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22677"
                           xFract="0.50080213"
                           y3="6.3401"
                           yFract="0.75119668"
                           z3="4.21689"
                           zFract="0.18977903"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34349"
                           xFract="0.75159834"
                           y3="6.25586"
                           yFract="0.74121564"
                           z3="6.29247"
                           zFract="0.28318947"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24909"
                           xFract="0.50344668"
                           y3="2.13425"
                           yFract="0.25287322"
                           z3="4.22089"
                           zFract="0.18995905"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1068"
                           xFract="0.24962085"
                           y3="-0.02331"
                           yFract="-0.00276185"
                           z3="4.22377"
                           zFract="0.19008866"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21507"
                           xFract="0.49941588"
                           y3="6.31558"
                           yFract="0.74829147"
                           z3="8.41886"
                           zFract="0.37888659"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.0998"
                           xFract="0.24879147"
                           y3="2.13211"
                           yFract="0.25261967"
                           z3="6.35101"
                           zFract="0.28582403"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31994"
                           xFract="0.74880806"
                           y3="2.15893"
                           yFract="0.25579739"
                           z3="6.41842"
                           zFract="0.28885779"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32793"
                           xFract="0.74975474"
                           y3="4.13084"
                           yFract="0.48943602"
                           z3="8.55336"
                           zFract="0.38493969"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12368"
                           xFract="0.25162085"
                           y3="6.31563"
                           yFract="0.74829739"
                           z3="6.35196"
                           zFract="0.28586679"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01526"
                           xFract="-0.00180806"
                           y3="6.30979"
                           yFract="0.74760545"
                           z3="4.19235"
                           zFract="0.18867462"/>
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                           id="a31"
                           x3="6.3461"
                           xFract="0.75190758"
                           y3="4.24726"
                           yFract="0.50322986"
                           z3="4.14677"
                           zFract="0.18662331"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1240"
                           xFract="0.25165877"
                           y3="4.17053"
                           yFract="0.49413863"
                           z3="8.44467"
                           zFract="0.38004815"/>
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                           id="a33"
                           x3="-0.02021"
                           xFract="-0.00239455"
                           y3="-0.00449"
                           yFract="-0.00053199"
                           z3="6.35728"
                           zFract="0.28610621"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="6.33986"
                           xFract="0.75116825"
                           y3="0.01662"
                           yFract="0.00196919"
                           z3="8.55117"
                           zFract="0.38484113"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11215"
                           xFract="0.25025474"
                           y3="4.22737"
                           yFract="0.50087322"
                           z3="4.23213"
                           zFract="0.1904649"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34439"
                           xFract="0.75170498"
                           y3="0.00457"
                           yFract="0.00054147"
                           z3="4.2226"
                           zFract="0.190036"/>
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                           id="a38"
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                           xFract="-0.00242536"
                           y3="2.1199"
                           yFract="0.25117299"
                           z3="4.20423"
                           zFract="0.18920927"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
                           x3="4.23715"
                           xFract="0.50203199"
                           y3="0.00247"
                           yFract="0.00029265"
                           z3="6.35151"
                           zFract="0.28584653"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.08315"
                           xFract="0.0098519"
                           y3="6.31056"
                           yFract="0.74769668"
                           z3="8.39769"
                           zFract="0.37793384"/>
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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="-0.00606"
                           xFract="-0.00071801"
                           y3="2.13883"
                           yFract="0.25341588"
                           z3="6.35565"
                           zFract="0.28603285"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.10921"
                           xFract="0.2499064"
                           y3="0.02569"
                           yFract="0.00304384"
                           z3="6.34576"
                           zFract="0.28558776"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.00460308"
                           y3="-0.0469"
                           yFract="-0.00555687"
                           z3="4.20065"
                           zFract="0.18904815"/>
                     <atom elementType="O"
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                           xFract="0.00727488"
                           y3="-0.08168"
                           yFract="-0.00967773"
                           z3="8.46989"
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                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.15178"
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                     <bond atomRefs2="a20 a65" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
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                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33548"
                           xFract="0.75064929"
                           y3="6.35793"
                           yFract="0.75330924"
                           z3="10.16707"
                           zFract="0.45756391"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.02096"
                           xFract="-0.00248341"
                           y3="2.11756"
                           yFract="0.25089573"
                           z3="8.42714"
                           zFract="0.37925923"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.26065"
                           xFract="0.50481635"
                           y3="4.21007"
                           yFract="0.49882346"
                           z3="6.32819"
                           zFract="0.28479703"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.04948"
                           xFract="-0.00586256"
                           y3="4.20801"
                           yFract="0.49857938"
                           z3="6.33405"
                           zFract="0.28506076"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.26448"
                           xFract="0.50527014"
                           y3="2.10412"
                           yFract="0.24930332"
                           z3="8.39303"
                           zFract="0.37772412"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12212"
                           xFract="0.25143602"
                           y3="0.03077"
                           yFract="0.00364573"
                           z3="8.40962"
                           zFract="0.37847075"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22831"
                           xFract="0.5009846"
                           y3="6.33988"
                           yFract="0.75117062"
                           z3="4.21753"
                           zFract="0.18980783"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3410"
                           xFract="0.75130332"
                           y3="6.25919"
                           yFract="0.74161019"
                           z3="6.29282"
                           zFract="0.28320522"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24895"
                           xFract="0.50343009"
                           y3="2.13394"
                           yFract="0.25283649"
                           z3="4.22031"
                           zFract="0.18993294"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10682"
                           xFract="0.24962322"
                           y3="-0.02333"
                           yFract="-0.00276422"
                           z3="4.22365"
                           zFract="0.19008326"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21506"
                           xFract="0.49941469"
                           y3="6.3155"
                           yFract="0.74828199"
                           z3="8.41937"
                           zFract="0.37890954"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.0997"
                           xFract="0.24877962"
                           y3="2.13204"
                           yFract="0.25261137"
                           z3="6.3510"
                           zFract="0.28582358"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32032"
                           xFract="0.74885308"
                           y3="2.15858"
                           yFract="0.25575592"
                           z3="6.41824"
                           zFract="0.28884968"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32812"
                           xFract="0.74977725"
                           y3="4.13137"
                           yFract="0.48949882"
                           z3="8.55322"
                           zFract="0.38493339"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12277"
                           xFract="0.25151303"
                           y3="6.31532"
                           yFract="0.74826066"
                           z3="6.35191"
                           zFract="0.28586454"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01536"
                           xFract="-0.00181991"
                           y3="6.31001"
                           yFract="0.74763152"
                           z3="4.19298"
                           zFract="0.18870297"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34628"
                           xFract="0.75192891"
                           y3="4.24702"
                           yFract="0.50320142"
                           z3="4.14669"
                           zFract="0.18661971"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12426"
                           xFract="0.25168957"
                           y3="4.17029"
                           yFract="0.49411019"
                           z3="8.44522"
                           zFract="0.38007291"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02043"
                           xFract="-0.00242062"
                           y3="-0.0047"
                           yFract="-0.00055687"
                           z3="6.35798"
                           zFract="0.28613771"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3400"
                           xFract="0.75118483"
                           y3="0.01679"
                           yFract="0.00198934"
                           z3="8.55178"
                           zFract="0.38486859"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11221"
                           xFract="0.25026185"
                           y3="4.22763"
                           yFract="0.50090403"
                           z3="4.23135"
                           zFract="0.19042979"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34445"
                           xFract="0.75171209"
                           y3="0.00396"
                           yFract="0.00046919"
                           z3="4.22358"
                           zFract="0.19008011"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02101"
                           xFract="-0.00248934"
                           y3="2.11944"
                           yFract="0.25111848"
                           z3="4.20376"
                           zFract="0.18918812"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23785"
                           xFract="0.50211493"
                           y3="0.00215"
                           yFract="0.00025474"
                           z3="6.35222"
                           zFract="0.28587849"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.08409"
                           xFract="0.00996327"
                           y3="6.31029"
                           yFract="0.74766469"
                           z3="8.39871"
                           zFract="0.37797975"/>
                     <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="-0.00633"
                           xFract="-0.00075"
                           y3="2.13835"
                           yFract="0.253359"
                           z3="6.35581"
                           zFract="0.28604005"/>
                     <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="2.10891"
                           xFract="0.24987085"
                           y3="0.02445"
                           yFract="0.00289692"
                           z3="6.34582"
                           zFract="0.28559046"/>
                     <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="0.03924"
                           xFract="0.00464929"
                           y3="-0.04643"
                           yFract="-0.00550118"
                           z3="4.20107"
                           zFract="0.18906706"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06214"
                           xFract="0.00736256"
                           y3="-0.08176"
                           yFract="-0.0096872"
                           z3="8.47061"
                           zFract="0.38121557"/>
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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="0.2550391"
                           y3="2.05169"
                           yFract="0.24309123"
                           z3="4.23889"
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                           xFract="0.2444372"
                           y3="2.13934"
                           yFract="0.2534763"
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                           zFract="0.38075833"/>
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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="0.49879858"
                           y3="2.13986"
                           yFract="0.25353791"
                           z3="6.31926"
                           zFract="0.28439514"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49523104"
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                           xFract="0.49217654"
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                           yFract="0.00061611"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74677725"
                           y3="2.04733"
                           yFract="0.24257464"
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                           zFract="0.1894892"/>
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                           x3="6.36819"
                           xFract="0.75452488"
                           y3="1.99086"
                           yFract="0.23588389"
                           z3="8.5458"
                           zFract="0.38459946"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.02445735"
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                           yFract="0.74329739"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.10837"
                           xFract="0.24980687"
                           y3="4.21082"
                           yFract="0.49891232"
                           z3="6.34884"
                           zFract="0.28572637"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.47">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.36762"
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                           y3="0.0000"
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                           y3="6.26622"
                           yFract="0.74244313"
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                           zFract="0.28324392"/>
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                           xFract="0.50329976"
                           y3="2.13178"
                           yFract="0.25258057"
                           z3="4.21863"
                           zFract="0.18985734"/>
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                           xFract="0.7500"
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                           yFract="0.5000"
                           z3="0.0000"
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                           y3="6.31486"
                           yFract="0.74820616"
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                           y3="6.3300"
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                           z3="0.0000"
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                           y3="2.13105"
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                           z3="6.35199"
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                           z3="0.0000"
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                           y3="2.15754"
                           yFract="0.2556327"
                           z3="6.41674"
                           zFract="0.28878218"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="6.31464"
                           yFract="0.74818009"
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                           y3="4.2200"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.74767536"
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                           yFract="0.50305806"
                           z3="4.14738"
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                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.32941"
                           xFract="0.74993009"
                           y3="6.37123"
                           yFract="0.75488507"
                           z3="10.17708"
                           zFract="0.4580144"/>
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                           id="a2"
                           x3="-0.02244"
                           xFract="-0.00265877"
                           y3="2.11719"
                           yFract="0.2508519"
                           z3="8.42659"
                           zFract="0.37923447"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25919"
                           xFract="0.50464336"
                           y3="4.2082"
                           yFract="0.4986019"
                           z3="6.32966"
                           zFract="0.28486319"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.04708"
                           xFract="-0.0055782"
                           y3="4.20525"
                           yFract="0.49825237"
                           z3="6.33577"
                           zFract="0.28513816"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.26806"
                           xFract="0.50569431"
                           y3="2.10196"
                           yFract="0.24904739"
                           z3="8.39383"
                           zFract="0.37776013"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12229"
                           xFract="0.25145616"
                           y3="0.02951"
                           yFract="0.00349645"
                           z3="8.41334"
                           zFract="0.37863816"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23328"
                           xFract="0.50157346"
                           y3="6.33991"
                           yFract="0.75117417"
                           z3="4.22066"
                           zFract="0.18994869"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33362"
                           xFract="0.75042891"
                           y3="6.26884"
                           yFract="0.74275355"
                           z3="6.29399"
                           zFract="0.28325788"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24744"
                           xFract="0.50325118"
                           y3="2.13097"
                           yFract="0.2524846"
                           z3="4.21801"
                           zFract="0.18982943"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10822"
                           xFract="0.2497891"
                           y3="-0.02279"
                           yFract="-0.00270024"
                           z3="4.22392"
                           zFract="0.19009541"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21803"
                           xFract="0.49976659"
                           y3="6.31462"
                           yFract="0.74817773"
                           z3="8.42372"
                           zFract="0.37910531"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="2.09982"
                           xFract="0.24879384"
                           y3="2.13068"
                           yFract="0.25245024"
                           z3="6.35236"
                           zFract="0.28588479"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="6.32195"
                           xFract="0.74904621"
                           y3="2.15715"
                           yFract="0.25558649"
                           z3="6.41618"
                           zFract="0.28875698"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3278"
                           xFract="0.74973934"
                           y3="4.13533"
                           yFract="0.48996801"
                           z3="8.55272"
                           zFract="0.38491089"/>
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                           x3="2.11748"
                           xFract="0.25088626"
                           y3="6.31438"
                           yFract="0.74814929"
                           z3="6.34933"
                           zFract="0.28574842"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.01525"
                           xFract="-0.00180687"
                           y3="6.31052"
                           yFract="0.74769194"
                           z3="4.19637"
                           zFract="0.18885554"/>
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                           id="a31"
                           x3="6.34779"
                           xFract="0.75210782"
                           y3="4.24535"
                           yFract="0.50300355"
                           z3="4.14764"
                           zFract="0.18666247"/>
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                           id="a32"
                           x3="2.12555"
                           xFract="0.25184242"
                           y3="4.16478"
                           yFract="0.49345735"
                           z3="8.44763"
                           zFract="0.38018137"/>
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                           xFract="-0.00231398"
                           y3="-0.00518"
                           yFract="-0.00061374"
                           z3="6.36137"
                           zFract="0.28629028"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75124289"
                           y3="0.01585"
                           yFract="0.00187796"
                           z3="8.55685"
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                           xFract="0.25024171"
                           y3="4.22996"
                           yFract="0.50118009"
                           z3="4.22678"
                           zFract="0.19022412"/>
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                           xFract="0.75169313"
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                           yFract="0.00041351"
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                           xFract="0.5000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           zFract="0.28601575"/>
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                           xFract="0.01040166"
                           y3="6.30801"
                           yFract="0.74739455"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.49">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="6.32628"
                           xFract="0.74955924"
                           y3="6.3781"
                           yFract="0.75569905"
                           z3="10.1820"
                           zFract="0.45823582"/>
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                           xFract="-0.00283886"
                           y3="2.11644"
                           yFract="0.25076303"
                           z3="8.4271"
                           zFract="0.37925743"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.25961"
                           xFract="0.50469313"
                           y3="4.20935"
                           yFract="0.49873815"
                           z3="6.32993"
                           zFract="0.28487534"/>
                     <atom elementType="Ni"
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                           x3="-0.04693"
                           xFract="-0.00556043"
                           y3="4.20565"
                           yFract="0.49829976"
                           z3="6.3363"
                           zFract="0.28516202"/>
                     <atom elementType="Ni"
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                           x3="4.27003"
                           xFract="0.50592773"
                           y3="2.10075"
                           yFract="0.24890403"
                           z3="8.39483"
                           zFract="0.37780513"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12216"
                           xFract="0.25144076"
                           y3="0.02769"
                           yFract="0.00328081"
                           z3="8.41604"
                           zFract="0.37875968"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23477"
                           xFract="0.50175"
                           y3="6.33934"
                           yFract="0.75110664"
                           z3="4.22182"
                           zFract="0.1900009"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33519"
                           xFract="0.75061493"
                           y3="6.26661"
                           yFract="0.74248934"
                           z3="6.29497"
                           zFract="0.28330198"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24753"
                           xFract="0.50326185"
                           y3="2.13065"
                           yFract="0.25244668"
                           z3="4.21694"
                           zFract="0.18978128"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10814"
                           xFract="0.24977962"
                           y3="-0.02323"
                           yFract="-0.00275237"
                           z3="4.22368"
                           zFract="0.19008461"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2169"
                           xFract="0.4996327"
                           y3="6.3146"
                           yFract="0.74817536"
                           z3="8.42536"
                           zFract="0.37917912"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09977"
                           xFract="0.24878791"
                           y3="2.13017"
                           yFract="0.25238981"
                           z3="6.3518"
                           zFract="0.28585959"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32278"
                           xFract="0.74914455"
                           y3="2.15649"
                           yFract="0.25550829"
                           z3="6.41599"
                           zFract="0.28874842"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32869"
                           xFract="0.74984479"
                           y3="4.13674"
                           yFract="0.49013507"
                           z3="8.5520"
                           zFract="0.38487849"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1154"
                           xFract="0.25063981"
                           y3="6.31348"
                           yFract="0.74804265"
                           z3="6.34987"
                           zFract="0.28577273"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.01572"
                           xFract="-0.00186256"
                           y3="6.31092"
                           yFract="0.74773934"
                           z3="4.19792"
                           zFract="0.18892529"/>
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                           id="a31"
                           x3="6.34829"
                           xFract="0.75216706"
                           y3="4.24495"
                           yFract="0.50295616"
                           z3="4.14745"
                           zFract="0.18665392"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12649"
                           xFract="0.25195379"
                           y3="4.16497"
                           yFract="0.49347986"
                           z3="8.44911"
                           zFract="0.38024797"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01977"
                           xFract="-0.00234242"
                           y3="-0.00634"
                           yFract="-0.00075118"
                           z3="6.36358"
                           zFract="0.28638974"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="6.34121"
                           xFract="0.7513282"
                           y3="0.01611"
                           yFract="0.00190877"
                           z3="8.55909"
                           zFract="0.38519757"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11239"
                           xFract="0.25028318"
                           y3="4.23033"
                           yFract="0.50122393"
                           z3="4.22534"
                           zFract="0.19015932"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34478"
                           xFract="0.75175118"
                           y3="0.00191"
                           yFract="0.0002263"
                           z3="4.2299"
                           zFract="0.19036454"/>
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                           id="a38"
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                           xFract="-0.00303436"
                           y3="2.11593"
                           yFract="0.25070261"
                           z3="4.20069"
                           zFract="0.18904995"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.24022"
                           xFract="0.50239573"
                           y3="0.00205"
                           yFract="0.00024289"
                           z3="6.35738"
                           zFract="0.28611071"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.09012"
                           xFract="0.01067773"
                           y3="6.30761"
                           yFract="0.74734716"
                           z3="8.40688"
                           zFract="0.37834743"/>
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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="-0.01017"
                           xFract="-0.00120498"
                           y3="2.13394"
                           yFract="0.25283649"
                           z3="6.35673"
                           zFract="0.28608146"/>
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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="2.10661"
                           xFract="0.24959834"
                           y3="0.01296"
                           yFract="0.00153555"
                           z3="6.34862"
                           zFract="0.28571647"/>
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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="0.00479028"
                           y3="-0.04278"
                           yFract="-0.00506872"
                           z3="4.20451"
                           zFract="0.18922187"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a19 a67" order="S"/>
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                     <bond atomRefs2="a22 a66" order="S"/>
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                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
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                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.31458"
                           xFract="0.74817299"
                           y3="6.40382"
                           yFract="0.75874645"
                           z3="10.20046"
                           zFract="0.45906661"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.02964"
                           xFract="-0.00351185"
                           y3="2.11363"
                           yFract="0.25043009"
                           z3="8.42902"
                           zFract="0.37934383"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.26119"
                           xFract="0.50488033"
                           y3="4.21365"
                           yFract="0.49924763"
                           z3="6.33092"
                           zFract="0.28491989"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.04638"
                           xFract="-0.00549526"
                           y3="4.20718"
                           yFract="0.49848104"
                           z3="6.33832"
                           zFract="0.28525293"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.27741"
                           xFract="0.50680213"
                           y3="2.09624"
                           yFract="0.24836967"
                           z3="8.39859"
                           zFract="0.37797435"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12169"
                           xFract="0.25138507"
                           y3="0.02086"
                           yFract="0.00247156"
                           z3="8.42615"
                           zFract="0.37921467"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24036"
                           xFract="0.50241232"
                           y3="6.33721"
                           yFract="0.75085427"
                           z3="4.22618"
                           zFract="0.19019712"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34108"
                           xFract="0.7513128"
                           y3="6.25826"
                           yFract="0.7415"
                           z3="6.29864"
                           zFract="0.28346715"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24784"
                           xFract="0.50329858"
                           y3="2.12945"
                           yFract="0.2523045"
                           z3="4.21295"
                           zFract="0.18960171"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10785"
                           xFract="0.24974526"
                           y3="-0.02489"
                           yFract="-0.00294905"
                           z3="4.2228"
                           zFract="0.190045"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21264"
                           xFract="0.49912796"
                           y3="6.31451"
                           yFract="0.74816469"
                           z3="8.43152"
                           zFract="0.37945635"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09956"
                           xFract="0.24876303"
                           y3="2.12828"
                           yFract="0.25216588"
                           z3="6.34972"
                           zFract="0.28576598"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32592"
                           xFract="0.74951659"
                           y3="2.15399"
                           yFract="0.25521209"
                           z3="6.41526"
                           zFract="0.28871557"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33206"
                           xFract="0.75024408"
                           y3="4.14203"
                           yFract="0.49076185"
                           z3="8.54928"
                           zFract="0.38475608"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10759"
                           xFract="0.24971445"
                           y3="6.3101"
                           yFract="0.74764218"
                           z3="6.35191"
                           zFract="0.28586454"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01748"
                           xFract="-0.00207109"
                           y3="6.31243"
                           yFract="0.74791825"
                           z3="4.20371"
                           zFract="0.18918587"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35018"
                           xFract="0.752391"
                           y3="4.24344"
                           yFract="0.50277725"
                           z3="4.14674"
                           zFract="0.18662196"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12999"
                           xFract="0.25236848"
                           y3="4.1657"
                           yFract="0.49356635"
                           z3="8.45466"
                           zFract="0.38049775"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02067"
                           xFract="-0.00244905"
                           y3="-0.01067"
                           yFract="-0.00126422"
                           z3="6.37185"
                           zFract="0.28676193"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3439"
                           xFract="0.75164692"
                           y3="0.01712"
                           yFract="0.00202844"
                           z3="8.56746"
                           zFract="0.38557426"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11373"
                           xFract="0.25044194"
                           y3="4.23171"
                           yFract="0.50138744"
                           z3="4.21993"
                           zFract="0.18991584"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34661"
                           xFract="0.75196801"
                           y3="-0.00402"
                           yFract="-0.0004763"
                           z3="4.23671"
                           zFract="0.19067102"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02837"
                           xFract="-0.00336137"
                           y3="2.11221"
                           yFract="0.25026185"
                           z3="4.19712"
                           zFract="0.18888929"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24421"
                           xFract="0.50286848"
                           y3="-0.00114"
                           yFract="-0.00013507"
                           z3="6.3653"
                           zFract="0.28646715"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.09884"
                           xFract="0.0117109"
                           y3="6.30614"
                           yFract="0.74717299"
                           z3="8.41582"
                           zFract="0.37874977"/>
                     <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="-0.01099"
                           xFract="-0.00130213"
                           y3="2.12896"
                           yFract="0.25224645"
                           z3="6.35797"
                           zFract="0.28613726"/>
                     <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="2.10626"
                           xFract="0.24955687"
                           y3="0.00348"
                           yFract="0.00041232"
                           z3="6.34767"
                           zFract="0.28567372"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.04381"
                           xFract="0.00519076"
                           y3="-0.03958"
                           yFract="-0.00468957"
                           z3="4.20825"
                           zFract="0.18939019"/>
                     <atom elementType="O"
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                           xFract="0.0086481"
                           y3="-0.08411"
                           yFract="-0.00996564"
                           z3="8.48433"
                           zFract="0.38183303"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25632346"
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                           z3="4.24078"
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                           xFract="0.24517536"
                           y3="2.12437"
                           yFract="0.25170261"
                           z3="8.4543"
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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="0.49984242"
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                           yFract="0.25250592"
                           z3="6.31901"
                           zFract="0.28438389"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75031161"
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                           yFract="-0.03251659"
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                           zFract="0.28906661"/>
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.49545853"
                           y3="-0.01821"
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                           xFract="0.49026659"
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                           yFract="0.00146682"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.74599526"
                           y3="2.04028"
                           yFract="0.24173934"
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                           zFract="0.18981503"/>
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                           x3="6.36177"
                           xFract="0.75376422"
                           y3="1.97594"
                           yFract="0.23411611"
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                           zFract="0.38491539"/>
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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="-0.02421445"
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                           yFract="0.74294194"
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                           zFract="0.28288524"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           y3="2.12923"
                           yFract="0.25227844"
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                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <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="6.30567"
                           xFract="0.7471173"
                           y3="6.42345"
                           yFract="0.76107227"
                           z3="10.22178"
                           zFract="0.4600261"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.03049"
                           xFract="-0.00361256"
                           y3="2.11151"
                           yFract="0.25017891"
                           z3="8.43135"
                           zFract="0.37944869"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.26153"
                           xFract="0.50492062"
                           y3="4.21356"
                           yFract="0.49923697"
                           z3="6.33481"
                           zFract="0.28509496"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.04518"
                           xFract="-0.00535308"
                           y3="4.20564"
                           yFract="0.49829858"
                           z3="6.33922"
                           zFract="0.28529343"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.27773"
                           xFract="0.50684005"
                           y3="2.09506"
                           yFract="0.24822986"
                           z3="8.3993"
                           zFract="0.3780063"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12216"
                           xFract="0.25144076"
                           y3="0.01927"
                           yFract="0.00228318"
                           z3="8.42902"
                           zFract="0.37934383"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23539"
                           xFract="0.50182346"
                           y3="6.3389"
                           yFract="0.7510545"
                           z3="4.22704"
                           zFract="0.19023582"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34183"
                           xFract="0.75140166"
                           y3="6.25576"
                           yFract="0.74120379"
                           z3="6.30717"
                           zFract="0.28385104"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24903"
                           xFract="0.50343957"
                           y3="2.12912"
                           yFract="0.2522654"
                           z3="4.2152"
                           zFract="0.18970297"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10895"
                           xFract="0.24987559"
                           y3="-0.02622"
                           yFract="-0.00310664"
                           z3="4.22417"
                           zFract="0.19010666"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2104"
                           xFract="0.49886256"
                           y3="6.3163"
                           yFract="0.74837678"
                           z3="8.43585"
                           zFract="0.37965122"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1009"
                           xFract="0.2489218"
                           y3="2.12557"
                           yFract="0.25184479"
                           z3="6.34843"
                           zFract="0.28570792"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3264"
                           xFract="0.74957346"
                           y3="2.15206"
                           yFract="0.25498341"
                           z3="6.41543"
                           zFract="0.28872322"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33426"
                           xFract="0.75050474"
                           y3="4.14597"
                           yFract="0.49122867"
                           z3="8.54665"
                           zFract="0.38463771"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10614"
                           xFract="0.24954265"
                           y3="6.3082"
                           yFract="0.74741706"
                           z3="6.35324"
                           zFract="0.28592439"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01847"
                           xFract="-0.00218839"
                           y3="6.31232"
                           yFract="0.74790521"
                           z3="4.20482"
                           zFract="0.18923582"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35145"
                           xFract="0.75254147"
                           y3="4.24315"
                           yFract="0.50274289"
                           z3="4.14662"
                           zFract="0.18661656"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.13363"
                           xFract="0.25279976"
                           y3="4.16285"
                           yFract="0.49322867"
                           z3="8.45637"
                           zFract="0.38057471"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02077"
                           xFract="-0.0024609"
                           y3="-0.01338"
                           yFract="-0.00158531"
                           z3="6.37811"
                           zFract="0.28704365"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34584"
                           xFract="0.75187678"
                           y3="0.01359"
                           yFract="0.00161019"
                           z3="8.5739"
                           zFract="0.38586409"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11485"
                           xFract="0.25057464"
                           y3="4.23078"
                           yFract="0.50127725"
                           z3="4.22086"
                           zFract="0.1899577"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3482"
                           xFract="0.7521564"
                           y3="-0.00581"
                           yFract="-0.00068839"
                           z3="4.24008"
                           zFract="0.19082268"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0274"
                           xFract="-0.00324645"
                           y3="2.11022"
                           yFract="0.25002607"
                           z3="4.1980"
                           zFract="0.18892889"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
                           x3="4.24475"
                           xFract="0.50293246"
                           y3="-0.00429"
                           yFract="-0.00050829"
                           z3="6.37006"
                           zFract="0.28668137"/>
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                           id="a41"
                           x3="0.10293"
                           xFract="0.0121955"
                           y3="6.30544"
                           yFract="0.74709005"
                           z3="8.42166"
                           zFract="0.3790126"/>
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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="-0.00957"
                           xFract="-0.00113389"
                           y3="2.12767"
                           yFract="0.2520936"
                           z3="6.3591"
                           zFract="0.28618812"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10691"
                           xFract="0.24963389"
                           y3="-0.00011"
                           yFract="-0.00001303"
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                           zFract="0.28570792"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00534834"
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                           yFract="-0.00473104"
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                           zFract="0.18944104"/>
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                           xFract="0.00864218"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.54">
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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="0.74686137"
                           y3="6.42766"
                           yFract="0.76157109"
                           z3="10.22431"
                           zFract="0.46013996"/>
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                           xFract="-0.00361848"
                           y3="2.11114"
                           yFract="0.25013507"
                           z3="8.43184"
                           zFract="0.37947075"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.26158"
                           xFract="0.50492654"
                           y3="4.21341"
                           yFract="0.49921919"
                           z3="6.33564"
                           zFract="0.28513231"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.0449"
                           xFract="-0.00531991"
                           y3="4.2052"
                           yFract="0.49824645"
                           z3="6.33942"
                           zFract="0.28530243"/>
                     <atom elementType="Ni"
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                           x3="4.27764"
                           xFract="0.50682938"
                           y3="2.0949"
                           yFract="0.2482109"
                           z3="8.39939"
                           zFract="0.37801035"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12227"
                           xFract="0.25145379"
                           y3="0.01911"
                           yFract="0.00226422"
                           z3="8.42939"
                           zFract="0.37936049"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23462"
                           xFract="0.50173223"
                           y3="6.33926"
                           yFract="0.75109716"
                           z3="4.22714"
                           zFract="0.19024032"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34186"
                           xFract="0.75140521"
                           y3="6.25543"
                           yFract="0.74116469"
                           z3="6.3090"
                           zFract="0.28393339"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24928"
                           xFract="0.50346919"
                           y3="2.12907"
                           yFract="0.25225948"
                           z3="4.21582"
                           zFract="0.18973087"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10918"
                           xFract="0.24990284"
                           y3="-0.02647"
                           yFract="-0.00313626"
                           z3="4.22451"
                           zFract="0.19012196"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21002"
                           xFract="0.49881754"
                           y3="6.31669"
                           yFract="0.74842299"
                           z3="8.43672"
                           zFract="0.37969037"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1012"
                           xFract="0.24895735"
                           y3="2.1250"
                           yFract="0.25177725"
                           z3="6.34825"
                           zFract="0.28569982"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32644"
                           xFract="0.7495782"
                           y3="2.15167"
                           yFract="0.2549372"
                           z3="6.41553"
                           zFract="0.28872772"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="6.33467"
                           xFract="0.75055332"
                           y3="4.14676"
                           yFract="0.49132227"
                           z3="8.54611"
                           zFract="0.38461341"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10605"
                           xFract="0.24953199"
                           y3="6.30782"
                           yFract="0.74737204"
                           z3="6.35349"
                           zFract="0.28593564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.01867"
                           xFract="-0.00221209"
                           y3="6.31222"
                           yFract="0.74789336"
                           z3="4.20494"
                           zFract="0.18924122"/>
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                           id="a31"
                           x3="6.35168"
                           xFract="0.75256872"
                           y3="4.24314"
                           yFract="0.50274171"
                           z3="4.14669"
                           zFract="0.18661971"/>
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                           id="a32"
                           x3="2.13437"
                           xFract="0.25288744"
                           y3="4.16214"
                           yFract="0.49314455"
                           z3="8.45659"
                           zFract="0.38058461"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02077"
                           xFract="-0.0024609"
                           y3="-0.01388"
                           yFract="-0.00164455"
                           z3="6.37932"
                           zFract="0.28709811"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3462"
                           xFract="0.75191943"
                           y3="0.01299"
                           yFract="0.0015391"
                           z3="8.57516"
                           zFract="0.38592079"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11508"
                           xFract="0.2506019"
                           y3="4.2305"
                           yFract="0.50124408"
                           z3="4.22124"
                           zFract="0.1899748"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34852"
                           xFract="0.75219431"
                           y3="-0.0061"
                           yFract="-0.00072275"
                           z3="4.24067"
                           zFract="0.19084923"/>
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                           xFract="-0.00321445"
                           y3="2.10985"
                           yFract="0.24998223"
                           z3="4.19833"
                           zFract="0.18894374"/>
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                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.24479"
                           xFract="0.5029372"
                           y3="-0.00493"
                           yFract="-0.00058412"
                           z3="6.37095"
                           zFract="0.28672142"/>
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                           xFract="0.01228081"
                           y3="6.30522"
                           yFract="0.74706398"
                           z3="8.42277"
                           zFract="0.37906256"/>
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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="-0.00109597"
                           y3="2.12747"
                           yFract="0.25206991"
                           z3="6.35934"
                           zFract="0.28619892"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24965047"
                           y3="-0.00069"
                           yFract="-0.00008175"
                           z3="6.34869"
                           zFract="0.28571962"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a18 a50" order="S"/>
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                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
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                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
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                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <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="6.28405"
                           xFract="0.74455569"
                           y3="6.46556"
                           yFract="0.76606161"
                           z3="10.24712"
                           zFract="0.46116652"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.03101"
                           xFract="-0.00367417"
                           y3="2.10784"
                           yFract="0.24974408"
                           z3="8.43621"
                           zFract="0.37966742"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.26208"
                           xFract="0.50498578"
                           y3="4.21208"
                           yFract="0.49906161"
                           z3="6.34306"
                           zFract="0.28546625"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.04241"
                           xFract="-0.00502488"
                           y3="4.20129"
                           yFract="0.49778318"
                           z3="6.34122"
                           zFract="0.28538344"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.27684"
                           xFract="0.5067346"
                           y3="2.09341"
                           yFract="0.24803436"
                           z3="8.40017"
                           zFract="0.37804545"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12318"
                           xFract="0.25156161"
                           y3="0.01775"
                           yFract="0.00210308"
                           z3="8.43268"
                           zFract="0.37950855"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22764"
                           xFract="0.50090521"
                           y3="6.34251"
                           yFract="0.75148223"
                           z3="4.22806"
                           zFract="0.19028173"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34206"
                           xFract="0.75142891"
                           y3="6.25245"
                           yFract="0.74081161"
                           z3="6.32547"
                           zFract="0.28467462"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25156"
                           xFract="0.50373934"
                           y3="2.12865"
                           yFract="0.25220972"
                           z3="4.22145"
                           zFract="0.18998425"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11129"
                           xFract="0.25015284"
                           y3="-0.02868"
                           yFract="-0.0033981"
                           z3="4.22759"
                           zFract="0.19026058"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20665"
                           xFract="0.49841825"
                           y3="6.32027"
                           yFract="0.74884716"
                           z3="8.44453"
                           zFract="0.38004185"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10387"
                           xFract="0.2492737"
                           y3="2.11988"
                           yFract="0.25117062"
                           z3="6.34665"
                           zFract="0.28562781"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3268"
                           xFract="0.74962085"
                           y3="2.14813"
                           yFract="0.25451777"
                           z3="6.41643"
                           zFract="0.28876823"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33841"
                           xFract="0.75099645"
                           y3="4.15386"
                           yFract="0.49216351"
                           z3="8.54131"
                           zFract="0.38439739"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10525"
                           xFract="0.2494372"
                           y3="6.30438"
                           yFract="0.74696445"
                           z3="6.35578"
                           zFract="0.2860387"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.02045"
                           xFract="-0.00242299"
                           y3="6.3113"
                           yFract="0.74778436"
                           z3="4.20599"
                           zFract="0.18928848"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35376"
                           xFract="0.75281517"
                           y3="4.24307"
                           yFract="0.50273341"
                           z3="4.14724"
                           zFract="0.18664446"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14099"
                           xFract="0.2536718"
                           y3="4.15581"
                           yFract="0.49239455"
                           z3="8.45861"
                           zFract="0.38067552"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02072"
                           xFract="-0.00245498"
                           y3="-0.01844"
                           yFract="-0.00218483"
                           z3="6.39026"
                           zFract="0.28759046"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34944"
                           xFract="0.75230332"
                           y3="0.00753"
                           yFract="0.00089218"
                           z3="8.58648"
                           zFract="0.38643024"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11713"
                           xFract="0.25084479"
                           y3="4.22791"
                           yFract="0.5009372"
                           z3="4.22466"
                           zFract="0.19012871"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35136"
                           xFract="0.75253081"
                           y3="-0.00866"
                           yFract="-0.00102607"
                           z3="4.24598"
                           zFract="0.19108821"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02465"
                           xFract="-0.00292062"
                           y3="2.10653"
                           yFract="0.24958886"
                           z3="4.20129"
                           zFract="0.18907696"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24515"
                           xFract="0.50297986"
                           y3="-0.0107"
                           yFract="-0.00126777"
                           z3="6.37903"
                           zFract="0.28708506"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.11007"
                           xFract="0.01304147"
                           y3="6.30322"
                           yFract="0.74682701"
                           z3="8.43276"
                           zFract="0.37951215"/>
                     <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="-0.00637"
                           xFract="-0.00075474"
                           y3="2.12559"
                           yFract="0.25184716"
                           z3="6.36155"
                           zFract="0.28629838"/>
                     <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="2.10832"
                           xFract="0.24980095"
                           y3="-0.00598"
                           yFract="-0.00070853"
                           z3="6.35105"
                           zFract="0.28582583"/>
                     <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="0.04735"
                           xFract="0.00561019"
                           y3="-0.04198"
                           yFract="-0.00497393"
                           z3="4.21115"
                           zFract="0.1895207"/>
                     <atom elementType="O"
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                           xFract="0.00855095"
                           y3="-0.09455"
                           yFract="-0.01120261"
                           z3="8.5067"
                           zFract="0.38283978"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2562654"
                           y3="2.04982"
                           yFract="0.24286967"
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                           y3="2.1250"
                           yFract="0.25177725"
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                           zFract="0.3799883"/>
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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="0.49990166"
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                           yFract="0.25219668"
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                           zFract="0.28460576"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75072512"
                           y3="-0.27989"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49556161"
                           y3="-0.03175"
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                           xFract="0.48958768"
                           y3="0.01467"
                           yFract="0.00173815"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74555332"
                           y3="2.02915"
                           yFract="0.24042062"
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                     <atom elementType="O"
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                           x3="6.36322"
                           xFract="0.75393602"
                           y3="1.97259"
                           yFract="0.23371919"
                           z3="8.5605"
                           zFract="0.38526103"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.02419431"
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                           yFract="0.74194905"
                           z3="6.29573"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <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="6.26856"
                           xFract="0.74272038"
                           y3="6.49469"
                           yFract="0.76951303"
                           z3="10.27298"
                           zFract="0.46233033"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.03108"
                           xFract="-0.00368246"
                           y3="2.10695"
                           yFract="0.24963863"
                           z3="8.43944"
                           zFract="0.37981278"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2632"
                           xFract="0.50511848"
                           y3="4.21063"
                           yFract="0.49888981"
                           z3="6.34712"
                           zFract="0.28564896"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.04036"
                           xFract="-0.00478199"
                           y3="4.19764"
                           yFract="0.49735071"
                           z3="6.3440"
                           zFract="0.28550855"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.27655"
                           xFract="0.50670024"
                           y3="2.09255"
                           yFract="0.24793246"
                           z3="8.40124"
                           zFract="0.37809361"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12328"
                           xFract="0.25157346"
                           y3="0.01843"
                           yFract="0.00218365"
                           z3="8.43346"
                           zFract="0.37954365"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23518"
                           xFract="0.50179858"
                           y3="6.34237"
                           yFract="0.75146564"
                           z3="4.22867"
                           zFract="0.19030918"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3435"
                           xFract="0.75159953"
                           y3="6.24987"
                           yFract="0.74050592"
                           z3="6.33669"
                           zFract="0.28517957"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25304"
                           xFract="0.50391469"
                           y3="2.12841"
                           yFract="0.25218128"
                           z3="4.22619"
                           zFract="0.19019757"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1120"
                           xFract="0.25023697"
                           y3="-0.03029"
                           yFract="-0.00358886"
                           z3="4.23011"
                           zFract="0.19037399"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20675"
                           xFract="0.49843009"
                           y3="6.32249"
                           yFract="0.74911019"
                           z3="8.45184"
                           zFract="0.38037084"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10517"
                           xFract="0.24942773"
                           y3="2.11656"
                           yFract="0.25077725"
                           z3="6.34752"
                           zFract="0.28566697"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32709"
                           xFract="0.74965521"
                           y3="2.14527"
                           yFract="0.25417891"
                           z3="6.41869"
                           zFract="0.28886994"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34092"
                           xFract="0.75129384"
                           y3="4.15965"
                           yFract="0.49284953"
                           z3="8.53807"
                           zFract="0.38425158"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10671"
                           xFract="0.24961019"
                           y3="6.30098"
                           yFract="0.74656161"
                           z3="6.35764"
                           zFract="0.28612241"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.02207"
                           xFract="-0.00261493"
                           y3="6.30917"
                           yFract="0.74753199"
                           z3="4.20674"
                           zFract="0.18932223"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35498"
                           xFract="0.75295972"
                           y3="4.24361"
                           yFract="0.50279739"
                           z3="4.14984"
                           zFract="0.18676148"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14543"
                           xFract="0.25419787"
                           y3="4.15076"
                           yFract="0.49179621"
                           z3="8.45892"
                           zFract="0.38068947"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02024"
                           xFract="-0.0023981"
                           y3="-0.02158"
                           yFract="-0.00255687"
                           z3="6.3974"
                           zFract="0.28791179"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35131"
                           xFract="0.75252488"
                           y3="0.00802"
                           yFract="0.00095024"
                           z3="8.59525"
                           zFract="0.38682493"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11879"
                           xFract="0.25104147"
                           y3="4.22471"
                           yFract="0.50055806"
                           z3="4.22869"
                           zFract="0.19031008"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35351"
                           xFract="0.75278555"
                           y3="-0.01107"
                           yFract="-0.00131161"
                           z3="4.2488"
                           zFract="0.19121512"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02295"
                           xFract="-0.00271919"
                           y3="2.10425"
                           yFract="0.24931872"
                           z3="4.2047"
                           zFract="0.18923042"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24567"
                           xFract="0.50304147"
                           y3="-0.01479"
                           yFract="-0.00175237"
                           z3="6.38447"
                           zFract="0.28732988"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.11378"
                           xFract="0.01348104"
                           y3="6.2991"
                           yFract="0.74633886"
                           z3="8.43957"
                           zFract="0.37981863"/>
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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="-0.00489"
                           xFract="-0.00057938"
                           y3="2.12329"
                           yFract="0.25157464"
                           z3="6.36349"
                           zFract="0.28638569"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24985071"
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                           yFract="-0.00101659"
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                           zFract="0.28596355"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00578318"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.59">
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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="0.73996564"
                           y3="6.53839"
                           yFract="0.77469076"
                           z3="10.31176"
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                           y3="2.10561"
                           yFract="0.24947986"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.26487"
                           xFract="0.50531635"
                           y3="4.20845"
                           yFract="0.49863152"
                           z3="6.35321"
                           zFract="0.28592304"/>
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                           xFract="-0.00441706"
                           y3="4.19215"
                           yFract="0.49670024"
                           z3="6.34817"
                           zFract="0.28569622"/>
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                           xFract="0.50664692"
                           y3="2.09127"
                           yFract="0.24778081"
                           z3="8.40286"
                           zFract="0.37816652"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25159123"
                           y3="0.01946"
                           yFract="0.00230569"
                           z3="8.43462"
                           zFract="0.37959586"/>
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                           x3="4.24649"
                           xFract="0.50313863"
                           y3="6.34217"
                           yFract="0.75144194"
                           z3="4.22958"
                           zFract="0.19035014"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.34567"
                           xFract="0.75185664"
                           y3="6.2460"
                           yFract="0.74004739"
                           z3="6.3535"
                           zFract="0.28593609"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25527"
                           xFract="0.50417891"
                           y3="2.12804"
                           yFract="0.25213744"
                           z3="4.23331"
                           zFract="0.190518"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11307"
                           xFract="0.25036374"
                           y3="-0.03269"
                           yFract="-0.00387322"
                           z3="4.23389"
                           zFract="0.1905441"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20691"
                           xFract="0.49844905"
                           y3="6.32582"
                           yFract="0.74950474"
                           z3="8.46281"
                           zFract="0.38086454"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10713"
                           xFract="0.24965995"
                           y3="2.11159"
                           yFract="0.25018839"
                           z3="6.34882"
                           zFract="0.28572547"/>
                     <atom elementType="Mg"
                           id="a21"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="6.32753"
                           xFract="0.74970735"
                           y3="2.14098"
                           yFract="0.25367062"
                           z3="6.42207"
                           zFract="0.28902205"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75174171"
                           y3="4.16834"
                           yFract="0.49387915"
                           z3="8.53322"
                           zFract="0.3840333"/>
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                           id="a26"
                           x3="2.10891"
                           xFract="0.24987085"
                           y3="6.29588"
                           yFract="0.74595735"
                           z3="6.36044"
                           zFract="0.28624842"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.02449"
                           xFract="-0.00290166"
                           y3="6.30598"
                           yFract="0.74715403"
                           z3="4.20787"
                           zFract="0.18937309"/>
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                           id="a31"
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                           xFract="0.75317654"
                           y3="4.24442"
                           yFract="0.50289336"
                           z3="4.15374"
                           zFract="0.18693699"/>
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                           id="a32"
                           x3="2.1521"
                           xFract="0.25498815"
                           y3="4.1432"
                           yFract="0.49090047"
                           z3="8.45938"
                           zFract="0.38071017"/>
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                           xFract="-0.0023128"
                           y3="-0.02629"
                           yFract="-0.00311493"
                           z3="6.40812"
                           zFract="0.28839424"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75285545"
                           y3="0.00876"
                           yFract="0.00103791"
                           z3="8.60842"
                           zFract="0.38741764"/>
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                           xFract="0.25133531"
                           y3="4.2199"
                           yFract="0.49998815"
                           z3="4.23474"
                           zFract="0.19058236"/>
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                           xFract="0.75316825"
                           y3="-0.01467"
                           yFract="-0.00173815"
                           z3="4.25304"
                           zFract="0.19140594"/>
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                           xFract="-0.00241706"
                           y3="2.10082"
                           yFract="0.24891232"
                           z3="4.20981"
                           zFract="0.1894604"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50313389"
                           y3="-0.02091"
                           yFract="-0.00247749"
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                           zFract="0.28769712"/>
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                           xFract="0.01413863"
                           y3="6.29292"
                           yFract="0.74560664"
                           z3="8.44979"
                           zFract="0.38027858"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00031754"
                           y3="2.11984"
                           yFract="0.25116588"
                           z3="6.36639"
                           zFract="0.2865162"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="-0.01247"
                           yFract="-0.00147749"
                           z3="6.3587"
                           zFract="0.28617012"/>
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                           xFract="0.0000"
                           y3="0.0000"
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                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a20 a65" order="S"/>
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                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <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="6.24774"
                           xFract="0.74025355"
                           y3="6.53042"
                           yFract="0.77374645"
                           z3="10.3018"
                           zFract="0.46362736"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.03156"
                           xFract="-0.00373934"
                           y3="2.10709"
                           yFract="0.24965521"
                           z3="8.44319"
                           zFract="0.37998155"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.26525"
                           xFract="0.50536137"
                           y3="4.20944"
                           yFract="0.49874882"
                           z3="6.35062"
                           zFract="0.28580648"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03804"
                           xFract="-0.00450711"
                           y3="4.19367"
                           yFract="0.49688033"
                           z3="6.34817"
                           zFract="0.28569622"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.27768"
                           xFract="0.50683412"
                           y3="2.0916"
                           yFract="0.24781991"
                           z3="8.40351"
                           zFract="0.37819577"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12236"
                           xFract="0.25146445"
                           y3="0.01955"
                           yFract="0.00231635"
                           z3="8.43454"
                           zFract="0.37959226"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24417"
                           xFract="0.50286374"
                           y3="6.33997"
                           yFract="0.75118128"
                           z3="4.23041"
                           zFract="0.19038749"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34641"
                           xFract="0.75194431"
                           y3="6.24576"
                           yFract="0.74001896"
                           z3="6.34892"
                           zFract="0.28572997"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25509"
                           xFract="0.50415758"
                           y3="2.12789"
                           yFract="0.25211967"
                           z3="4.23085"
                           zFract="0.19040729"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11236"
                           xFract="0.25027962"
                           y3="-0.03317"
                           yFract="-0.00393009"
                           z3="4.2328"
                           zFract="0.19049505"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20798"
                           xFract="0.49857583"
                           y3="6.3243"
                           yFract="0.74932464"
                           z3="8.46192"
                           zFract="0.38082448"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10592"
                           xFract="0.24951659"
                           y3="2.11322"
                           yFract="0.25038152"
                           z3="6.34972"
                           zFract="0.28576598"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32768"
                           xFract="0.74972512"
                           y3="2.14166"
                           yFract="0.25375118"
                           z3="6.42251"
                           zFract="0.28904185"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34391"
                           xFract="0.7516481"
                           y3="4.16705"
                           yFract="0.4937263"
                           z3="8.53497"
                           zFract="0.38411206"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10956"
                           xFract="0.24994787"
                           y3="6.29654"
                           yFract="0.74603555"
                           z3="6.36013"
                           zFract="0.28623447"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0236"
                           xFract="-0.00279621"
                           y3="6.30588"
                           yFract="0.74714218"
                           z3="4.20847"
                           zFract="0.18940009"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35662"
                           xFract="0.75315403"
                           y3="4.24372"
                           yFract="0.50281043"
                           z3="4.15399"
                           zFract="0.18694824"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1504"
                           xFract="0.25478673"
                           y3="4.14591"
                           yFract="0.49122156"
                           z3="8.45921"
                           zFract="0.38070252"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.0195"
                           xFract="-0.00231043"
                           y3="-0.02558"
                           yFract="-0.00303081"
                           z3="6.40528"
                           zFract="0.28826643"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35335"
                           xFract="0.75276659"
                           y3="0.01071"
                           yFract="0.00126896"
                           z3="8.6060"
                           zFract="0.38730873"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12077"
                           xFract="0.25127607"
                           y3="4.22105"
                           yFract="0.50012441"
                           z3="4.23327"
                           zFract="0.1905162"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35614"
                           xFract="0.75309716"
                           y3="-0.0139"
                           yFract="-0.00164692"
                           z3="4.25161"
                           zFract="0.19134158"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02177"
                           xFract="-0.00257938"
                           y3="2.1017"
                           yFract="0.24901659"
                           z3="4.20863"
                           zFract="0.18940729"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24711"
                           xFract="0.50321209"
                           y3="-0.0194"
                           yFract="-0.00229858"
                           z3="6.39033"
                           zFract="0.28759361"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.11774"
                           xFract="0.01395024"
                           y3="6.29305"
                           yFract="0.74562204"
                           z3="8.44749"
                           zFract="0.38017507"/>
                     <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="-0.00365"
                           xFract="-0.00043246"
                           y3="2.11956"
                           yFract="0.2511327"
                           z3="6.36587"
                           zFract="0.2864928"/>
                     <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="2.10869"
                           xFract="0.24984479"
                           y3="-0.01113"
                           yFract="-0.00131872"
                           z3="6.35791"
                           zFract="0.28613456"/>
                     <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="0.05018"
                           xFract="0.0059455"
                           y3="-0.04953"
                           yFract="-0.00586848"
                           z3="4.21451"
                           zFract="0.18967192"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0743"
                           xFract="0.00880332"
                           y3="-0.10897"
                           yFract="-0.01291114"
                           z3="8.52878"
                           zFract="0.38383348"/>
                     <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="0.25645142"
                           y3="2.04736"
                           yFract="0.2425782"
                           z3="4.25423"
                           zFract="0.1914595"/>
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                           x3="2.05807"
                           xFract="0.24384716"
                           y3="2.12596"
                           yFract="0.251891"
                           z3="8.43887"
                           zFract="0.37978713"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21911"
                           xFract="0.49989455"
                           y3="2.12556"
                           yFract="0.2518436"
                           z3="6.32873"
                           zFract="0.28482133"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75122156"
                           y3="-0.28587"
                           yFract="-0.03387085"
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                           zFract="0.2910234"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49561137"
                           y3="-0.04235"
                           yFract="-0.00501777"
                           z3="4.16805"
                           zFract="0.18758101"/>
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                           x3="4.12309"
                           xFract="0.48851777"
                           y3="0.01888"
                           yFract="0.00223697"
                           z3="8.47368"
                           zFract="0.38135374"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.29585"
                           xFract="0.74595379"
                           y3="2.02093"
                           yFract="0.23944668"
                           z3="4.20949"
                           zFract="0.18944599"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.3677"
                           xFract="0.75446682"
                           y3="1.96795"
                           yFract="0.23316943"
                           z3="8.56728"
                           zFract="0.38556616"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a63"
                           x3="-0.20131"
                           xFract="-0.0238519"
                           y3="6.25604"
                           yFract="0.74123697"
                           z3="6.30751"
                           zFract="0.28386634"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.62">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.12774"
                           yFract="0.2521019"
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                           y3="6.32425"
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                           y3="6.3300"
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                           yFract="0.74594431"
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                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.23962"
                           xFract="0.73929147"
                           y3="6.54184"
                           yFract="0.77509953"
                           z3="10.31231"
                           zFract="0.46410036"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.03206"
                           xFract="-0.00379858"
                           y3="2.10839"
                           yFract="0.24980924"
                           z3="8.44421"
                           zFract="0.38002745"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2666"
                           xFract="0.50552133"
                           y3="4.20956"
                           yFract="0.49876303"
                           z3="6.35035"
                           zFract="0.28579433"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03748"
                           xFract="-0.00444076"
                           y3="4.19294"
                           yFract="0.49679384"
                           z3="6.35024"
                           zFract="0.28578938"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2796"
                           xFract="0.50706161"
                           y3="2.09144"
                           yFract="0.24780095"
                           z3="8.40519"
                           zFract="0.37827138"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12096"
                           xFract="0.25129858"
                           y3="0.02016"
                           yFract="0.00238863"
                           z3="8.4351"
                           zFract="0.37961746"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24612"
                           xFract="0.50309479"
                           y3="6.33712"
                           yFract="0.7508436"
                           z3="4.23201"
                           zFract="0.1904595"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3482"
                           xFract="0.7521564"
                           y3="6.24369"
                           yFract="0.7397737"
                           z3="6.3514"
                           zFract="0.28584158"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2560"
                           xFract="0.5042654"
                           y3="2.1274"
                           yFract="0.25206161"
                           z3="4.23113"
                           zFract="0.19041989"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1120"
                           xFract="0.25023697"
                           y3="-0.03501"
                           yFract="-0.0041481"
                           z3="4.23327"
                           zFract="0.1905162"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20954"
                           xFract="0.49876066"
                           y3="6.32397"
                           yFract="0.74928555"
                           z3="8.46648"
                           zFract="0.3810297"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10533"
                           xFract="0.24944668"
                           y3="2.11281"
                           yFract="0.25033294"
                           z3="6.35152"
                           zFract="0.28584698"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32807"
                           xFract="0.74977133"
                           y3="2.14035"
                           yFract="0.25359597"
                           z3="6.42485"
                           zFract="0.28914716"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34478"
                           xFract="0.75175118"
                           y3="4.16986"
                           yFract="0.49405924"
                           z3="8.53493"
                           zFract="0.38411026"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11162"
                           xFract="0.25019194"
                           y3="6.29491"
                           yFract="0.74584242"
                           z3="6.36122"
                           zFract="0.28628353"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.02358"
                           xFract="-0.00279384"
                           y3="6.30416"
                           yFract="0.74693839"
                           z3="4.2099"
                           zFract="0.18946445"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35733"
                           xFract="0.75323815"
                           y3="4.24314"
                           yFract="0.50274171"
                           z3="4.15623"
                           zFract="0.18704905"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15157"
                           xFract="0.25492536"
                           y3="4.14572"
                           yFract="0.49119905"
                           z3="8.45932"
                           zFract="0.38070747"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01911"
                           xFract="-0.00226422"
                           y3="-0.02706"
                           yFract="-0.00320616"
                           z3="6.40694"
                           zFract="0.28834113"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.35376"
                           xFract="0.75281517"
                           y3="0.01312"
                           yFract="0.0015545"
                           z3="8.6096"
                           zFract="0.38747075"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12129"
                           xFract="0.25133768"
                           y3="4.22016"
                           yFract="0.50001896"
                           z3="4.23428"
                           zFract="0.19056166"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35696"
                           xFract="0.75319431"
                           y3="-0.01465"
                           yFract="-0.00173578"
                           z3="4.25185"
                           zFract="0.19135239"/>
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                           x3="-0.02229"
                           xFract="-0.002641"
                           y3="2.10112"
                           yFract="0.24894787"
                           z3="4.2096"
                           zFract="0.18945095"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.24839"
                           xFract="0.50336374"
                           y3="-0.02046"
                           yFract="-0.00242417"
                           z3="6.39134"
                           zFract="0.28763906"/>
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                           id="a41"
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                           xFract="0.01402962"
                           y3="6.29022"
                           yFract="0.74528673"
                           z3="8.44968"
                           zFract="0.38027363"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00045142"
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                           yFract="0.25087915"
                           z3="6.36664"
                           zFract="0.28652745"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.00594076"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.64">
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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="6.22669"
                           xFract="0.73775948"
                           y3="6.55978"
                           yFract="0.77722512"
                           z3="10.33372"
                           zFract="0.46506391"/>
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                           xFract="-0.00390403"
                           y3="2.11094"
                           yFract="0.25011137"
                           z3="8.44578"
                           zFract="0.38009811"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.26899"
                           xFract="0.5058045"
                           y3="4.20987"
                           yFract="0.49879976"
                           z3="6.34953"
                           zFract="0.28575743"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03666"
                           xFract="-0.0043436"
                           y3="4.19204"
                           yFract="0.4966872"
                           z3="6.35377"
                           zFract="0.28594824"/>
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                           x3="4.28326"
                           xFract="0.50749526"
                           y3="2.09131"
                           yFract="0.24778555"
                           z3="8.40821"
                           zFract="0.37840729"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11827"
                           xFract="0.25097986"
                           y3="0.02117"
                           yFract="0.00250829"
                           z3="8.43613"
                           zFract="0.37966382"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24815"
                           xFract="0.50333531"
                           y3="6.33204"
                           yFract="0.75024171"
                           z3="4.23496"
                           zFract="0.19059226"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35105"
                           xFract="0.75249408"
                           y3="6.24032"
                           yFract="0.73937441"
                           z3="6.35487"
                           zFract="0.28599775"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25756"
                           xFract="0.50445024"
                           y3="2.1264"
                           yFract="0.25194313"
                           z3="4.23107"
                           zFract="0.19041719"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11134"
                           xFract="0.25015877"
                           y3="-0.03826"
                           yFract="-0.00453318"
                           z3="4.23386"
                           zFract="0.19054275"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2125"
                           xFract="0.49911137"
                           y3="6.3231"
                           yFract="0.74918246"
                           z3="8.4744"
                           zFract="0.38138614"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10414"
                           xFract="0.24930569"
                           y3="2.11235"
                           yFract="0.25027844"
                           z3="6.35474"
                           zFract="0.2859919"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32873"
                           xFract="0.74984953"
                           y3="2.13818"
                           yFract="0.25333886"
                           z3="6.42901"
                           zFract="0.28933438"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34611"
                           xFract="0.75190877"
                           y3="4.17461"
                           yFract="0.49462204"
                           z3="8.53533"
                           zFract="0.38412826"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11537"
                           xFract="0.25063626"
                           y3="6.29233"
                           yFract="0.74553673"
                           z3="6.36313"
                           zFract="0.28636949"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0233"
                           xFract="-0.00276066"
                           y3="6.30122"
                           yFract="0.74659005"
                           z3="4.21252"
                           zFract="0.18958236"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35858"
                           xFract="0.75338626"
                           y3="4.24191"
                           yFract="0.50259597"
                           z3="4.16002"
                           zFract="0.18721962"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15336"
                           xFract="0.25513744"
                           y3="4.14593"
                           yFract="0.49122393"
                           z3="8.45958"
                           zFract="0.38071917"/>
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                           id="a33"
                           x3="-0.01843"
                           xFract="-0.00218365"
                           y3="-0.02951"
                           yFract="-0.00349645"
                           z3="6.40929"
                           zFract="0.28844689"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35431"
                           xFract="0.75288033"
                           y3="0.01692"
                           yFract="0.00200474"
                           z3="8.61552"
                           zFract="0.38773717"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12201"
                           xFract="0.25142299"
                           y3="4.21889"
                           yFract="0.49986848"
                           z3="4.23561"
                           zFract="0.19062151"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35822"
                           xFract="0.7533436"
                           y3="-0.01572"
                           yFract="-0.00186256"
                           z3="4.25197"
                           zFract="0.19135779"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02345"
                           xFract="-0.00277844"
                           y3="2.10027"
                           yFract="0.24884716"
                           z3="4.21098"
                           zFract="0.18951305"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.25072"
                           xFract="0.50363981"
                           y3="-0.02195"
                           yFract="-0.00260071"
                           z3="6.39254"
                           zFract="0.28769307"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.11921"
                           xFract="0.01412441"
                           y3="6.28557"
                           yFract="0.74473578"
                           z3="8.45311"
                           zFract="0.38042799"/>
                     <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="-0.00428"
                           xFract="-0.00050711"
                           y3="2.11367"
                           yFract="0.25043483"
                           z3="6.36785"
                           zFract="0.28658191"/>
                     <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="2.10686"
                           xFract="0.24962796"
                           y3="-0.01159"
                           yFract="-0.00137322"
                           z3="6.36113"
                           zFract="0.28627948"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.0059064"
                           y3="-0.05622"
                           yFract="-0.00666114"
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                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
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                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <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="6.22045"
                           xFract="0.73702014"
                           y3="6.56843"
                           yFract="0.77825"
                           z3="10.34404"
                           zFract="0.46552835"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.03338"
                           xFract="-0.00395498"
                           y3="2.11216"
                           yFract="0.25025592"
                           z3="8.44653"
                           zFract="0.38013186"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27014"
                           xFract="0.50594076"
                           y3="4.21002"
                           yFract="0.49881754"
                           z3="6.34913"
                           zFract="0.28573942"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03627"
                           xFract="-0.00429739"
                           y3="4.1916"
                           yFract="0.49663507"
                           z3="6.35547"
                           zFract="0.28602475"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.28502"
                           xFract="0.50770379"
                           y3="2.09124"
                           yFract="0.24777725"
                           z3="8.40966"
                           zFract="0.37847255"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11698"
                           xFract="0.25082701"
                           y3="0.02166"
                           yFract="0.00256635"
                           z3="8.43663"
                           zFract="0.37968632"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24912"
                           xFract="0.50345024"
                           y3="6.32959"
                           yFract="0.74995142"
                           z3="4.23639"
                           zFract="0.19065662"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35243"
                           xFract="0.75265758"
                           y3="6.2387"
                           yFract="0.73918246"
                           z3="6.35654"
                           zFract="0.28607291"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25831"
                           xFract="0.5045391"
                           y3="2.12591"
                           yFract="0.25188507"
                           z3="4.23104"
                           zFract="0.19041584"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11101"
                           xFract="0.25011967"
                           y3="-0.03982"
                           yFract="-0.00471801"
                           z3="4.23415"
                           zFract="0.19055581"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21392"
                           xFract="0.49927962"
                           y3="6.32268"
                           yFract="0.7491327"
                           z3="8.47821"
                           zFract="0.38155761"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10357"
                           xFract="0.24923815"
                           y3="2.11212"
                           yFract="0.25025118"
                           z3="6.35628"
                           zFract="0.28606121"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32905"
                           xFract="0.74988744"
                           y3="2.13713"
                           yFract="0.25321445"
                           z3="6.43101"
                           zFract="0.28942439"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34675"
                           xFract="0.7519846"
                           y3="4.1769"
                           yFract="0.49489336"
                           z3="8.53552"
                           zFract="0.38413681"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11718"
                           xFract="0.25085071"
                           y3="6.29109"
                           yFract="0.74538981"
                           z3="6.36404"
                           zFract="0.28641044"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.02316"
                           xFract="-0.00274408"
                           y3="6.2998"
                           yFract="0.7464218"
                           z3="4.21379"
                           zFract="0.18963951"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35918"
                           xFract="0.75345735"
                           y3="4.24132"
                           yFract="0.50252607"
                           z3="4.16184"
                           zFract="0.18730153"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15422"
                           xFract="0.25523934"
                           y3="4.14604"
                           yFract="0.49123697"
                           z3="8.45971"
                           zFract="0.38072502"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01811"
                           xFract="-0.00214573"
                           y3="-0.03069"
                           yFract="-0.00363626"
                           z3="6.41042"
                           zFract="0.28849775"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35458"
                           xFract="0.75291232"
                           y3="0.01876"
                           yFract="0.00222275"
                           z3="8.61837"
                           zFract="0.38786544"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12235"
                           xFract="0.25146327"
                           y3="4.21828"
                           yFract="0.49979621"
                           z3="4.23625"
                           zFract="0.19065032"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35882"
                           xFract="0.75341469"
                           y3="-0.01623"
                           yFract="-0.00192299"
                           z3="4.25202"
                           zFract="0.19136004"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02401"
                           xFract="-0.00284479"
                           y3="2.09986"
                           yFract="0.24879858"
                           z3="4.21164"
                           zFract="0.18954275"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.25184"
                           xFract="0.50377251"
                           y3="-0.02267"
                           yFract="-0.00268602"
                           z3="6.39312"
                           zFract="0.28771917"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.1196"
                           xFract="0.01417062"
                           y3="6.28332"
                           yFract="0.74446919"
                           z3="8.45476"
                           zFract="0.38050225"/>
                     <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="-0.00451"
                           xFract="-0.00053436"
                           y3="2.11186"
                           yFract="0.25022038"
                           z3="6.36843"
                           zFract="0.28660801"/>
                     <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="2.10628"
                           xFract="0.24955924"
                           y3="-0.01169"
                           yFract="-0.00138507"
                           z3="6.36208"
                           zFract="0.28632223"/>
                     <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="0.04971"
                           xFract="0.00588981"
                           y3="-0.05828"
                           yFract="-0.00690521"
                           z3="4.21783"
                           zFract="0.18982133"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08087"
                           xFract="0.00958175"
                           y3="-0.11996"
                           yFract="-0.01421327"
                           z3="8.53823"
                           zFract="0.38425878"/>
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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="0.25707938"
                           y3="2.04004"
                           yFract="0.2417109"
                           z3="4.24801"
                           zFract="0.19117957"/>
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                           xFract="0.24321445"
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                           yFract="0.25159005"
                           z3="8.44655"
                           zFract="0.38013276"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49992417"
                           y3="2.12101"
                           yFract="0.2513045"
                           z3="6.32887"
                           zFract="0.28482763"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75143128"
                           y3="-0.2904"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49586967"
                           y3="-0.0423"
                           yFract="-0.00501185"
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                           zFract="0.18769397"/>
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                           xFract="0.4871955"
                           y3="0.02678"
                           yFract="0.00317299"
                           z3="8.47454"
                           zFract="0.38139244"/>
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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="6.30287"
                           xFract="0.74678555"
                           y3="2.01988"
                           yFract="0.23932227"
                           z3="4.2150"
                           zFract="0.18969397"/>
                     <atom elementType="O"
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                           x3="6.3717"
                           xFract="0.75494076"
                           y3="1.96535"
                           yFract="0.23286137"
                           z3="8.57079"
                           zFract="0.38572412"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="-0.1966"
                           xFract="-0.02329384"
                           y3="6.25411"
                           yFract="0.74100829"
                           z3="6.31481"
                           zFract="0.28419487"/>
                     <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"
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                           x3="2.11308"
                           xFract="0.25036493"
                           y3="4.20342"
                           yFract="0.49803555"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.67">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.12612"
                           yFract="0.25190995"
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                           y3="6.32286"
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                           xFract="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.22393"
                           xFract="0.73743246"
                           y3="6.56361"
                           yFract="0.77767891"
                           z3="10.33829"
                           zFract="0.46526958"/>
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                           x3="-0.03314"
                           xFract="-0.00392654"
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                           yFract="0.25017536"
                           z3="8.44611"
                           zFract="0.38011296"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2695"
                           xFract="0.50586493"
                           y3="4.20994"
                           yFract="0.49880806"
                           z3="6.34935"
                           zFract="0.28574932"/>
                     <atom elementType="Ni"
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                           x3="-0.03649"
                           xFract="-0.00432346"
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                           yFract="0.49666469"
                           z3="6.35452"
                           zFract="0.285982"/>
                     <atom elementType="Ni"
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                           x3="4.28403"
                           xFract="0.50758649"
                           y3="2.09128"
                           yFract="0.24778199"
                           z3="8.40885"
                           zFract="0.37843609"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1177"
                           xFract="0.25091232"
                           y3="0.02138"
                           yFract="0.00253318"
                           z3="8.43635"
                           zFract="0.37967372"/>
                     <atom elementType="Ni"
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                           x3="4.24858"
                           xFract="0.50338626"
                           y3="6.33096"
                           yFract="0.75011374"
                           z3="4.23559"
                           zFract="0.19062061"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.35166"
                           xFract="0.75256635"
                           y3="6.2396"
                           yFract="0.7392891"
                           z3="6.35561"
                           zFract="0.28603105"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25789"
                           xFract="0.50448934"
                           y3="2.12618"
                           yFract="0.25191706"
                           z3="4.23106"
                           zFract="0.19041674"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11119"
                           xFract="0.250141"
                           y3="-0.03895"
                           yFract="-0.00461493"
                           z3="4.23399"
                           zFract="0.1905486"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="4.21313"
                           xFract="0.49918602"
                           y3="6.32291"
                           yFract="0.74915995"
                           z3="8.47608"
                           zFract="0.38146175"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24927607"
                           y3="2.11225"
                           yFract="0.25026659"
                           z3="6.35542"
                           zFract="0.2860225"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74986611"
                           y3="2.13772"
                           yFract="0.25328436"
                           z3="6.42989"
                           zFract="0.28937399"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75194194"
                           y3="4.17562"
                           yFract="0.49474171"
                           z3="8.53541"
                           zFract="0.38413186"/>
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                           xFract="0.25073104"
                           y3="6.29178"
                           yFract="0.74547156"
                           z3="6.36353"
                           zFract="0.28638749"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00275355"
                           y3="6.3006"
                           yFract="0.74651659"
                           z3="4.21308"
                           zFract="0.18960756"/>
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                           y3="4.24165"
                           yFract="0.50256517"
                           z3="4.16083"
                           zFract="0.18725608"/>
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                           xFract="0.25518246"
                           y3="4.14598"
                           yFract="0.49122986"
                           z3="8.45964"
                           zFract="0.38072187"/>
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                           y3="-0.03003"
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                           z3="6.40979"
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                           y3="6.3300"
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                           y3="0.01773"
                           yFract="0.00210071"
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                           yFract="0.49983649"
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                     <bond atomRefs2="a37 a60" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.22083"
                           xFract="0.73706517"
                           y3="6.56651"
                           yFract="0.77802251"
                           z3="10.3422"
                           zFract="0.46544554"/>
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                           x3="-0.0331"
                           xFract="-0.0039218"
                           y3="2.11221"
                           yFract="0.25026185"
                           z3="8.44654"
                           zFract="0.38013231"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27006"
                           xFract="0.50593128"
                           y3="4.20955"
                           yFract="0.49876185"
                           z3="6.34952"
                           zFract="0.28575698"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03638"
                           xFract="-0.00431043"
                           y3="4.19184"
                           yFract="0.49666351"
                           z3="6.35496"
                           zFract="0.2860018"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.28498"
                           xFract="0.50769905"
                           y3="2.09158"
                           yFract="0.24781754"
                           z3="8.40944"
                           zFract="0.37846265"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11708"
                           xFract="0.25083886"
                           y3="0.02147"
                           yFract="0.00254384"
                           z3="8.4369"
                           zFract="0.37969847"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24663"
                           xFract="0.50315521"
                           y3="6.33091"
                           yFract="0.75010782"
                           z3="4.23615"
                           zFract="0.19064581"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35086"
                           xFract="0.75247156"
                           y3="6.24024"
                           yFract="0.73936493"
                           z3="6.35596"
                           zFract="0.2860468"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25819"
                           xFract="0.50452488"
                           y3="2.12549"
                           yFract="0.25183531"
                           z3="4.23065"
                           zFract="0.19039829"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11124"
                           xFract="0.25014692"
                           y3="-0.03935"
                           yFract="-0.00466232"
                           z3="4.23409"
                           zFract="0.19055311"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21349"
                           xFract="0.49922867"
                           y3="6.32263"
                           yFract="0.74912678"
                           z3="8.47789"
                           zFract="0.3815432"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10383"
                           xFract="0.24926896"
                           y3="2.1120"
                           yFract="0.25023697"
                           z3="6.35592"
                           zFract="0.286045"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32883"
                           xFract="0.74986137"
                           y3="2.13722"
                           yFract="0.25322512"
                           z3="6.43092"
                           zFract="0.28942034"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34653"
                           xFract="0.75195853"
                           y3="4.17683"
                           yFract="0.49488507"
                           z3="8.53616"
                           zFract="0.38416562"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11728"
                           xFract="0.25086256"
                           y3="6.2918"
                           yFract="0.74547393"
                           z3="6.36432"
                           zFract="0.28642304"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.02286"
                           xFract="-0.00270853"
                           y3="6.3002"
                           yFract="0.74646919"
                           z3="4.21385"
                           zFract="0.18964221"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35918"
                           xFract="0.75345735"
                           y3="4.24115"
                           yFract="0.50250592"
                           z3="4.16119"
                           zFract="0.18727228"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1542"
                           xFract="0.25523697"
                           y3="4.14613"
                           yFract="0.49124763"
                           z3="8.46004"
                           zFract="0.38073987"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01817"
                           xFract="-0.00215284"
                           y3="-0.03061"
                           yFract="-0.00362678"
                           z3="6.41003"
                           zFract="0.2884802"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3545"
                           xFract="0.75290284"
                           y3="0.01662"
                           yFract="0.00196919"
                           z3="8.61798"
                           zFract="0.38784788"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12194"
                           xFract="0.25141469"
                           y3="4.21838"
                           yFract="0.49980806"
                           z3="4.23565"
                           zFract="0.19062331"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3585"
                           xFract="0.75337678"
                           y3="-0.01586"
                           yFract="-0.00187915"
                           z3="4.25189"
                           zFract="0.19135419"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02384"
                           xFract="-0.00282464"
                           y3="2.09992"
                           yFract="0.24880569"
                           z3="4.2112"
                           zFract="0.18952295"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.25167"
                           xFract="0.50375237"
                           y3="-0.02221"
                           yFract="-0.00263152"
                           z3="6.39258"
                           zFract="0.28769487"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.11935"
                           xFract="0.014141"
                           y3="6.28441"
                           yFract="0.74459834"
                           z3="8.4545"
                           zFract="0.38049055"/>
                     <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="-0.00454"
                           xFract="-0.00053791"
                           y3="2.11234"
                           yFract="0.25027725"
                           z3="6.36814"
                           zFract="0.28659496"/>
                     <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="2.10626"
                           xFract="0.24955687"
                           y3="-0.01173"
                           yFract="-0.00138981"
                           z3="6.36165"
                           zFract="0.28630288"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.04941"
                           xFract="0.00585427"
                           y3="-0.05812"
                           yFract="-0.00688626"
                           z3="4.21752"
                           zFract="0.18980738"/>
                     <atom elementType="O"
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                           xFract="0.0095154"
                           y3="-0.11978"
                           yFract="-0.01419194"
                           z3="8.53732"
                           zFract="0.38421782"/>
                     <atom elementType="O"
                           id="a49"
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                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a65" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a54" order="S"/>
                     <bond atomRefs2="a21 a56" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.20749"
                           xFract="0.7354846"
                           y3="6.5790"
                           yFract="0.77950237"
                           z3="10.35906"
                           zFract="0.46620432"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.03296"
                           xFract="-0.00390521"
                           y3="2.11535"
                           yFract="0.25063389"
                           z3="8.44839"
                           zFract="0.38021557"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27245"
                           xFract="0.50621445"
                           y3="4.20788"
                           yFract="0.49856398"
                           z3="6.35024"
                           zFract="0.28578938"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03592"
                           xFract="-0.00425592"
                           y3="4.1918"
                           yFract="0.49665877"
                           z3="6.35684"
                           zFract="0.28608641"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.28904"
                           xFract="0.50818009"
                           y3="2.09289"
                           yFract="0.24797275"
                           z3="8.41199"
                           zFract="0.37857741"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11437"
                           xFract="0.25051777"
                           y3="0.02183"
                           yFract="0.00258649"
                           z3="8.43924"
                           zFract="0.37980378"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23826"
                           xFract="0.50216351"
                           y3="6.33069"
                           yFract="0.75008175"
                           z3="4.23855"
                           zFract="0.19075383"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34743"
                           xFract="0.75206517"
                           y3="6.24296"
                           yFract="0.7396872"
                           z3="6.35751"
                           zFract="0.28611656"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25948"
                           xFract="0.50467773"
                           y3="2.12253"
                           yFract="0.2514846"
                           z3="4.22889"
                           zFract="0.19031908"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11142"
                           xFract="0.25016825"
                           y3="-0.04109"
                           yFract="-0.00486848"
                           z3="4.23451"
                           zFract="0.19057201"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21506"
                           xFract="0.49941469"
                           y3="6.32142"
                           yFract="0.74898341"
                           z3="8.48565"
                           zFract="0.38189244"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10357"
                           xFract="0.24923815"
                           y3="2.11095"
                           yFract="0.25011256"
                           z3="6.35807"
                           zFract="0.28614176"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32868"
                           xFract="0.7498436"
                           y3="2.13509"
                           yFract="0.25297275"
                           z3="6.43533"
                           zFract="0.28961881"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3471"
                           xFract="0.75202607"
                           y3="4.18201"
                           yFract="0.49549882"
                           z3="8.53939"
                           zFract="0.38431098"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12204"
                           xFract="0.25142654"
                           y3="6.29188"
                           yFract="0.74548341"
                           z3="6.36769"
                           zFract="0.28657471"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.02122"
                           xFract="-0.00251422"
                           y3="6.29848"
                           yFract="0.7462654"
                           z3="4.21716"
                           zFract="0.18979118"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3606"
                           xFract="0.75362559"
                           y3="4.23899"
                           yFract="0.50225"
                           z3="4.16278"
                           zFract="0.18734383"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15618"
                           xFract="0.25547156"
                           y3="4.14676"
                           yFract="0.49132227"
                           z3="8.46175"
                           zFract="0.38081683"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01764"
                           xFract="-0.00209005"
                           y3="-0.03313"
                           yFract="-0.00392536"
                           z3="6.41109"
                           zFract="0.2885279"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35477"
                           xFract="0.75293483"
                           y3="0.01183"
                           yFract="0.00140166"
                           z3="8.62315"
                           zFract="0.38808056"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12101"
                           xFract="0.2513045"
                           y3="4.21736"
                           yFract="0.4996872"
                           z3="4.23458"
                           zFract="0.19057516"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35856"
                           xFract="0.75338389"
                           y3="-0.01547"
                           yFract="-0.00183294"
                           z3="4.25147"
                           zFract="0.19133528"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02445"
                           xFract="-0.00289692"
                           y3="2.0992"
                           yFract="0.24872038"
                           z3="4.21088"
                           zFract="0.18950855"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.25362"
                           xFract="0.50398341"
                           y3="-0.02195"
                           yFract="-0.00260071"
                           z3="6.39165"
                           zFract="0.28765302"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.1192"
                           xFract="0.01412322"
                           y3="6.28372"
                           yFract="0.74451659"
                           z3="8.45736"
                           zFract="0.38061926"/>
                     <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="-0.00524"
                           xFract="-0.00062085"
                           y3="2.11005"
                           yFract="0.25000592"
                           z3="6.36829"
                           zFract="0.28660171"/>
                     <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="2.10479"
                           xFract="0.2493827"
                           y3="-0.01215"
                           yFract="-0.00143957"
                           z3="6.36208"
                           zFract="0.28632223"/>
                     <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="0.04782"
                           xFract="0.00566588"
                           y3="-0.06239"
                           yFract="-0.00739218"
                           z3="4.21804"
                           zFract="0.18983078"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08165"
                           xFract="0.00967417"
                           y3="-0.1251"
                           yFract="-0.01482227"
                           z3="8.53844"
                           zFract="0.38426823"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
                           x3="2.16955"
                           xFract="0.25705569"
                           y3="2.03878"
                           yFract="0.24156161"
                           z3="4.24652"
                           zFract="0.19111251"/>
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                           xFract="0.24288152"
                           y3="2.12573"
                           yFract="0.25186374"
                           z3="8.45392"
                           zFract="0.38046445"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50001659"
                           y3="2.12051"
                           yFract="0.25124526"
                           z3="6.32853"
                           zFract="0.28481233"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75161611"
                           y3="-0.29451"
                           yFract="-0.03489455"
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                           zFract="0.29164491"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49611493"
                           y3="-0.04248"
                           yFract="-0.00503318"
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                           zFract="0.18775698"/>
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                           xFract="0.48668128"
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                           yFract="0.00365284"
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                           zFract="0.38130963"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.30484"
                           xFract="0.74701896"
                           y3="2.02082"
                           yFract="0.23943365"
                           z3="4.21904"
                           zFract="0.18987579"/>
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                           x3="6.37377"
                           xFract="0.75518602"
                           y3="1.96841"
                           yFract="0.23322393"
                           z3="8.57249"
                           zFract="0.38580063"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.19297"
                           xFract="-0.02286374"
                           y3="6.25204"
                           yFract="0.74076303"
                           z3="6.31625"
                           zFract="0.28425968"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.11413"
                           xFract="0.25048934"
                           y3="4.20034"
                           yFract="0.49767062"
                           z3="6.35869"
                           zFract="0.28616967"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a67"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.72">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.0000"
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                           y3="0.02206"
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                           zFract="0.37983483"/>
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                           yFract="0.73957701"
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                           xFract="0.50466351"
                           y3="2.12163"
                           yFract="0.25137796"
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                           zFract="0.19029838"/>
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                           y3="6.3214"
                           yFract="0.74898104"
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                           xFract="0.5000"
                           y3="6.3300"
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                           xFract="0.2500"
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                           y3="6.3300"
                           yFract="0.7500"
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                           yFract="0.49566588"
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                           y3="6.2924"
                           yFract="0.74554502"
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                           y3="4.2200"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.29853"
                           yFract="0.74627133"
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                           zFract="0.18982898"/>
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                           y3="4.2388"
                           yFract="0.50222749"
                           z3="4.16252"
                           zFract="0.18733213"/>
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                           y3="4.14654"
                           yFract="0.49129621"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="6.19535"
                           xFract="0.73404621"
                           y3="6.58478"
                           yFract="0.7801872"
                           z3="10.3720"
                           zFract="0.46678668"/>
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                           xFract="-0.00377607"
                           y3="2.1179"
                           yFract="0.25093602"
                           z3="8.45032"
                           zFract="0.38030243"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27339"
                           xFract="0.50632583"
                           y3="4.2042"
                           yFract="0.49812796"
                           z3="6.35148"
                           zFract="0.28584518"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03603"
                           xFract="-0.00426896"
                           y3="4.19175"
                           yFract="0.49665284"
                           z3="6.3562"
                           zFract="0.28605761"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.29242"
                           xFract="0.50858057"
                           y3="2.09446"
                           yFract="0.24815877"
                           z3="8.4127"
                           zFract="0.37860936"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11447"
                           xFract="0.25052962"
                           y3="0.02272"
                           yFract="0.00269194"
                           z3="8.44149"
                           zFract="0.37990504"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2410"
                           xFract="0.50248815"
                           y3="6.33388"
                           yFract="0.75045972"
                           z3="4.23763"
                           zFract="0.19071242"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35114"
                           xFract="0.75250474"
                           y3="6.24007"
                           yFract="0.73934479"
                           z3="6.35673"
                           zFract="0.28608146"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25902"
                           xFract="0.50462322"
                           y3="2.11965"
                           yFract="0.25114336"
                           z3="4.2274"
                           zFract="0.19025203"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11149"
                           xFract="0.25017654"
                           y3="-0.03938"
                           yFract="-0.00466588"
                           z3="4.23483"
                           zFract="0.19058641"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2143"
                           xFract="0.49932464"
                           y3="6.3215"
                           yFract="0.74899289"
                           z3="8.49026"
                           zFract="0.38209991"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10478"
                           xFract="0.24938152"
                           y3="2.10928"
                           yFract="0.24991469"
                           z3="6.35876"
                           zFract="0.28617282"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32818"
                           xFract="0.74978436"
                           y3="2.1336"
                           yFract="0.25279621"
                           z3="6.43956"
                           zFract="0.28980918"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34704"
                           xFract="0.75201896"
                           y3="4.18669"
                           yFract="0.49605332"
                           z3="8.54485"
                           zFract="0.38455671"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12645"
                           xFract="0.25194905"
                           y3="6.29353"
                           yFract="0.74567891"
                           z3="6.37266"
                           zFract="0.28679838"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01964"
                           xFract="-0.00232701"
                           y3="6.29866"
                           yFract="0.74628673"
                           z3="4.21985"
                           zFract="0.18991224"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.36037"
                           xFract="0.75359834"
                           y3="4.23842"
                           yFract="0.50218246"
                           z3="4.16182"
                           zFract="0.18730063"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15822"
                           xFract="0.25571327"
                           y3="4.14605"
                           yFract="0.49123815"
                           z3="8.46439"
                           zFract="0.38093564"/>
                     <atom elementType="Zn"
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                           x3="-0.01743"
                           xFract="-0.00206517"
                           y3="-0.0347"
                           yFract="-0.00411137"
                           z3="6.41056"
                           zFract="0.28850405"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35584"
                           xFract="0.75306161"
                           y3="0.00833"
                           yFract="0.00098697"
                           z3="8.62467"
                           zFract="0.38814896"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11985"
                           xFract="0.25116706"
                           y3="4.2150"
                           yFract="0.49940758"
                           z3="4.23275"
                           zFract="0.1904928"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35762"
                           xFract="0.75327251"
                           y3="-0.01573"
                           yFract="-0.00186374"
                           z3="4.25047"
                           zFract="0.19129028"/>
                     <atom elementType="Zn"
                           id="a38"
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                           xFract="-0.00270498"
                           y3="2.09807"
                           yFract="0.24858649"
                           z3="4.20997"
                           zFract="0.1894676"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.25355"
                           xFract="0.50397512"
                           y3="-0.01942"
                           yFract="-0.00230095"
                           z3="6.39083"
                           zFract="0.28761611"/>
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                           xFract="0.01416943"
                           y3="6.28466"
                           yFract="0.74462796"
                           z3="8.45847"
                           zFract="0.38066922"/>
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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="-0.0052"
                           xFract="-0.00061611"
                           y3="2.10993"
                           yFract="0.24999171"
                           z3="6.36753"
                           zFract="0.28656751"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10429"
                           xFract="0.24932346"
                           y3="-0.01234"
                           yFract="-0.00146209"
                           z3="6.36142"
                           zFract="0.28629253"/>
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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="0.00552488"
                           y3="-0.06547"
                           yFract="-0.00775711"
                           z3="4.21654"
                           zFract="0.18976328"/>
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                           xFract="0.00927725"
                           y3="-0.12923"
                           yFract="-0.01531161"
                           z3="8.53687"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2566564"
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                           yFract="0.24163389"
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                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.19173"
                           xFract="0.7336173"
                           y3="6.58606"
                           yFract="0.78033886"
                           z3="10.37769"
                           zFract="0.46704275"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.03161"
                           xFract="-0.00374526"
                           y3="2.11872"
                           yFract="0.25103318"
                           z3="8.45081"
                           zFract="0.38032448"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27349"
                           xFract="0.50633768"
                           y3="4.20354"
                           yFract="0.49804976"
                           z3="6.35146"
                           zFract="0.28584428"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03591"
                           xFract="-0.00425474"
                           y3="4.19139"
                           yFract="0.49661019"
                           z3="6.35581"
                           zFract="0.28604005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.29359"
                           xFract="0.50871919"
                           y3="2.09466"
                           yFract="0.24818246"
                           z3="8.41292"
                           zFract="0.37861926"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11471"
                           xFract="0.25055806"
                           y3="0.02335"
                           yFract="0.00276659"
                           z3="8.44199"
                           zFract="0.37992754"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24199"
                           xFract="0.50260545"
                           y3="6.33417"
                           yFract="0.75049408"
                           z3="4.23735"
                           zFract="0.19069982"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35128"
                           xFract="0.75252133"
                           y3="6.23996"
                           yFract="0.73933175"
                           z3="6.35678"
                           zFract="0.28608371"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25873"
                           xFract="0.50458886"
                           y3="2.11912"
                           yFract="0.25108057"
                           z3="4.22713"
                           zFract="0.19023987"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1113"
                           xFract="0.25015403"
                           y3="-0.03905"
                           yFract="-0.00462678"
                           z3="4.23487"
                           zFract="0.19058821"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21444"
                           xFract="0.49934123"
                           y3="6.32191"
                           yFract="0.74904147"
                           z3="8.49116"
                           zFract="0.38214041"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10504"
                           xFract="0.24941232"
                           y3="2.10899"
                           yFract="0.24988033"
                           z3="6.35929"
                           zFract="0.28619667"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32826"
                           xFract="0.74979384"
                           y3="2.1332"
                           yFract="0.25274882"
                           z3="6.44082"
                           zFract="0.28986589"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3470"
                           xFract="0.75201422"
                           y3="4.18808"
                           yFract="0.49621801"
                           z3="8.54684"
                           zFract="0.38464626"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12795"
                           xFract="0.25212678"
                           y3="6.29373"
                           yFract="0.74570261"
                           z3="6.37405"
                           zFract="0.28686094"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0190"
                           xFract="-0.00225118"
                           y3="6.29867"
                           yFract="0.74628791"
                           z3="4.22042"
                           zFract="0.18993789"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.36009"
                           xFract="0.75356517"
                           y3="4.23835"
                           yFract="0.50217417"
                           z3="4.16141"
                           zFract="0.18728218"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15881"
                           xFract="0.25578318"
                           y3="4.14589"
                           yFract="0.49121919"
                           z3="8.46514"
                           zFract="0.3809694"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01758"
                           xFract="-0.00208294"
                           y3="-0.03485"
                           yFract="-0.00412915"
                           z3="6.41027"
                           zFract="0.288491"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35634"
                           xFract="0.75312085"
                           y3="0.0077"
                           yFract="0.00091232"
                           z3="8.62479"
                           zFract="0.38815437"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11985"
                           xFract="0.25116706"
                           y3="4.21448"
                           yFract="0.49934597"
                           z3="4.2325"
                           zFract="0.19048155"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35741"
                           xFract="0.75324763"
                           y3="-0.0159"
                           yFract="-0.00188389"
                           z3="4.25028"
                           zFract="0.19128173"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02239"
                           xFract="-0.00265284"
                           y3="2.09772"
                           yFract="0.24854502"
                           z3="4.20987"
                           zFract="0.1894631"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.25362"
                           xFract="0.50398341"
                           y3="-0.01887"
                           yFract="-0.00223578"
                           z3="6.39082"
                           zFract="0.28761566"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.11993"
                           xFract="0.01420972"
                           y3="6.28454"
                           yFract="0.74461374"
                           z3="8.45868"
                           zFract="0.38067867"/>
                     <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="-0.00509"
                           xFract="-0.00060308"
                           y3="2.11006"
                           yFract="0.25000711"
                           z3="6.36733"
                           zFract="0.28655851"/>
                     <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="2.10419"
                           xFract="0.24931161"
                           y3="-0.01215"
                           yFract="-0.00143957"
                           z3="6.36142"
                           zFract="0.28629253"/>
                     <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="0.04642"
                           xFract="0.0055"
                           y3="-0.06631"
                           yFract="-0.00785664"
                           z3="4.21577"
                           zFract="0.18972862"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07727"
                           xFract="0.00915521"
                           y3="-0.13024"
                           yFract="-0.01543128"
                           z3="8.53608"
                           zFract="0.38416202"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25651422"
                           y3="2.0395"
                           yFract="0.24164692"
                           z3="4.24834"
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                           xFract="0.24233057"
                           y3="2.1325"
                           yFract="0.25266588"
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                           zFract="0.38088659"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50008768"
                           y3="2.12103"
                           yFract="0.25130687"
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                           zFract="0.28480693"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.75165758"
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                           yFract="0.0000"
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                           yFract="0.00394313"
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                           yFract="0.2500"
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                           xFract="0.74694313"
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                           yFract="0.2394846"
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                           xFract="0.75550474"
                           y3="1.9635"
                           yFract="0.23264218"
                           z3="8.57478"
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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="-0.02305569"
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                           yFract="0.74051422"
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                           zFract="0.28426508"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11518"
                           xFract="0.25061374"
                           y3="4.19661"
                           yFract="0.49722867"
                           z3="6.35753"
                           zFract="0.28611746"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.01395142"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.77">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.73316706"
                           y3="6.58699"
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                           z3="10.38175"
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                           yFract="0.25112796"
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                           xFract="0.2500"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50632701"
                           y3="4.20355"
                           yFract="0.49805095"
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                           zFract="0.28582268"/>
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                           yFract="0.49652607"
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                           zFract="0.28601665"/>
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                           y3="2.09452"
                           yFract="0.24816588"
                           z3="8.41318"
                           zFract="0.37863096"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.25060071"
                           y3="0.02433"
                           yFract="0.0028827"
                           z3="8.44223"
                           zFract="0.37993834"/>
                     <atom elementType="Ni"
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                           xFract="0.50268128"
                           y3="6.33352"
                           yFract="0.75041706"
                           z3="4.23722"
                           zFract="0.19069397"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75238152"
                           y3="6.24095"
                           yFract="0.73944905"
                           z3="6.3572"
                           zFract="0.28610261"/>
                     <atom elementType="Mg"
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                           x3="4.25832"
                           xFract="0.50454028"
                           y3="2.11902"
                           yFract="0.25106872"
                           z3="4.2271"
                           zFract="0.19023852"/>
                     <atom elementType="Mg"
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                           x3="2.1109"
                           xFract="0.25010664"
                           y3="-0.03911"
                           yFract="-0.00463389"
                           z3="4.23487"
                           zFract="0.19058821"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2150"
                           xFract="0.49940758"
                           y3="6.32269"
                           yFract="0.74913389"
                           z3="8.49146"
                           zFract="0.38215392"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.10511"
                           xFract="0.24942062"
                           y3="2.10899"
                           yFract="0.24988033"
                           z3="6.36021"
                           zFract="0.28623807"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74983412"
                           y3="2.1329"
                           yFract="0.25271327"
                           z3="6.44195"
                           zFract="0.28991674"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75200829"
                           y3="4.18933"
                           yFract="0.49636611"
                           z3="8.54902"
                           zFract="0.38474437"/>
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                           x3="2.12954"
                           xFract="0.25231517"
                           y3="6.29354"
                           yFract="0.74568009"
                           z3="6.37513"
                           zFract="0.28690954"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.01821"
                           xFract="-0.00215758"
                           y3="6.29856"
                           yFract="0.74627488"
                           z3="4.22066"
                           zFract="0.18994869"/>
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                           x3="6.35967"
                           xFract="0.7535154"
                           y3="4.23835"
                           yFract="0.50217417"
                           z3="4.16096"
                           zFract="0.18726193"/>
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                           x3="2.15932"
                           xFract="0.2558436"
                           y3="4.14588"
                           yFract="0.49121801"
                           z3="8.46573"
                           zFract="0.38099595"/>
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                           xFract="-0.00212559"
                           y3="-0.03464"
                           yFract="-0.00410427"
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                           zFract="0.2884748"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
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                     <bond atomRefs2="a40 a58" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.18313"
                           xFract="0.73259834"
                           y3="6.58817"
                           yFract="0.78058886"
                           z3="10.38689"
                           zFract="0.4674568"/>
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                           x3="-0.03137"
                           xFract="-0.00371682"
                           y3="2.12054"
                           yFract="0.25124882"
                           z3="8.45159"
                           zFract="0.38035959"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27329"
                           xFract="0.50631398"
                           y3="4.20355"
                           yFract="0.49805095"
                           z3="6.35038"
                           zFract="0.28579568"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03525"
                           xFract="-0.00417654"
                           y3="4.18979"
                           yFract="0.49642062"
                           z3="6.35462"
                           zFract="0.2859865"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.29654"
                           xFract="0.50906872"
                           y3="2.09434"
                           yFract="0.24814455"
                           z3="8.41352"
                           zFract="0.37864626"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11553"
                           xFract="0.25065521"
                           y3="0.02557"
                           yFract="0.00302962"
                           z3="8.44254"
                           zFract="0.3799523"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24345"
                           xFract="0.50277844"
                           y3="6.3327"
                           yFract="0.75031991"
                           z3="4.23704"
                           zFract="0.19068587"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3486"
                           xFract="0.75220379"
                           y3="6.24221"
                           yFract="0.73959834"
                           z3="6.35773"
                           zFract="0.28612646"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25781"
                           xFract="0.50447986"
                           y3="2.11889"
                           yFract="0.25105332"
                           z3="4.22705"
                           zFract="0.19023627"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11039"
                           xFract="0.25004621"
                           y3="-0.03918"
                           yFract="-0.00464218"
                           z3="4.23487"
                           zFract="0.19058821"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2157"
                           xFract="0.49949052"
                           y3="6.32368"
                           yFract="0.74925118"
                           z3="8.49183"
                           zFract="0.38217057"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10519"
                           xFract="0.24943009"
                           y3="2.1090"
                           yFract="0.24988152"
                           z3="6.36136"
                           zFract="0.28628983"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32903"
                           xFract="0.74988507"
                           y3="2.13251"
                           yFract="0.25266706"
                           z3="6.44338"
                           zFract="0.2899811"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3469"
                           xFract="0.75200237"
                           y3="4.1909"
                           yFract="0.49655213"
                           z3="8.55177"
                           zFract="0.38486814"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13155"
                           xFract="0.25255332"
                           y3="6.29329"
                           yFract="0.74565047"
                           z3="6.37651"
                           zFract="0.28697165"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01721"
                           xFract="-0.0020391"
                           y3="6.29842"
                           yFract="0.74625829"
                           z3="4.22098"
                           zFract="0.1899631"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35914"
                           xFract="0.75345261"
                           y3="4.23836"
                           yFract="0.50217536"
                           z3="4.16038"
                           zFract="0.18723582"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15996"
                           xFract="0.25591943"
                           y3="4.14587"
                           yFract="0.49121682"
                           z3="8.46648"
                           zFract="0.3810297"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01841"
                           xFract="-0.00218128"
                           y3="-0.03438"
                           yFract="-0.00407346"
                           z3="6.40946"
                           zFract="0.28845455"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35784"
                           xFract="0.75329858"
                           y3="0.00754"
                           yFract="0.00089336"
                           z3="8.62429"
                           zFract="0.38813186"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12073"
                           xFract="0.25127133"
                           y3="4.21408"
                           yFract="0.49929858"
                           z3="4.23285"
                           zFract="0.1904973"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35721"
                           xFract="0.75322393"
                           y3="-0.01641"
                           yFract="-0.00194431"
                           z3="4.25021"
                           zFract="0.19127858"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02182"
                           xFract="-0.00258531"
                           y3="2.09705"
                           yFract="0.24846564"
                           z3="4.21018"
                           zFract="0.18947705"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.25411"
                           xFract="0.50404147"
                           y3="-0.01842"
                           yFract="-0.00218246"
                           z3="6.39141"
                           zFract="0.28764221"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.12119"
                           xFract="0.014359"
                           y3="6.28318"
                           yFract="0.74445261"
                           z3="8.45884"
                           zFract="0.38068587"/>
                     <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="-0.00473"
                           xFract="-0.00056043"
                           y3="2.11063"
                           yFract="0.25007464"
                           z3="6.36711"
                           zFract="0.2865486"/>
                     <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="2.10407"
                           xFract="0.24929739"
                           y3="-0.0111"
                           yFract="-0.00131517"
                           z3="6.36201"
                           zFract="0.28631908"/>
                     <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="0.04635"
                           xFract="0.00549171"
                           y3="-0.06786"
                           yFract="-0.00804028"
                           z3="4.21345"
                           zFract="0.18962421"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07549"
                           xFract="0.00894431"
                           y3="-0.13175"
                           yFract="-0.01561019"
                           z3="8.53374"
                           zFract="0.38405671"/>
                     <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"
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                           x3="2.16233"
                           xFract="0.25620024"
                           y3="2.03932"
                           yFract="0.24162559"
                           z3="4.24982"
                           zFract="0.19126103"/>
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                           x3="2.0425"
                           xFract="0.24200237"
                           y3="2.13499"
                           yFract="0.2529609"
                           z3="8.46717"
                           zFract="0.38106076"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.81">
                  <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="6.17117"
                           xFract="0.73118128"
                           y3="6.59075"
                           yFract="0.78089455"
                           z3="10.39427"
                           zFract="0.46778893"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.03223"
                           xFract="-0.00381872"
                           y3="2.12294"
                           yFract="0.25153318"
                           z3="8.45201"
                           zFract="0.38037849"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27387"
                           xFract="0.5063827"
                           y3="4.20458"
                           yFract="0.49817299"
                           z3="6.34936"
                           zFract="0.28574977"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03554"
                           xFract="-0.0042109"
                           y3="4.18897"
                           yFract="0.49632346"
                           z3="6.35282"
                           zFract="0.28590549"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.30161"
                           xFract="0.50966943"
                           y3="2.0939"
                           yFract="0.24809242"
                           z3="8.41431"
                           zFract="0.37868182"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11506"
                           xFract="0.25059953"
                           y3="0.02898"
                           yFract="0.00343365"
                           z3="8.44172"
                           zFract="0.37991539"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23947"
                           xFract="0.50230687"
                           y3="6.32965"
                           yFract="0.74995853"
                           z3="4.23726"
                           zFract="0.19069577"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35267"
                           xFract="0.75268602"
                           y3="6.2402"
                           yFract="0.73936019"
                           z3="6.35942"
                           zFract="0.28620252"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25639"
                           xFract="0.50431161"
                           y3="2.11939"
                           yFract="0.25111256"
                           z3="4.22852"
                           zFract="0.19030243"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10948"
                           xFract="0.24993839"
                           y3="-0.04079"
                           yFract="-0.00483294"
                           z3="4.23571"
                           zFract="0.19062601"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21829"
                           xFract="0.49979739"
                           y3="6.32643"
                           yFract="0.74957701"
                           z3="8.49207"
                           zFract="0.38218137"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10486"
                           xFract="0.249391"
                           y3="2.1099"
                           yFract="0.24998815"
                           z3="6.36523"
                           zFract="0.286464"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33028"
                           xFract="0.75003318"
                           y3="2.13313"
                           yFract="0.25274052"
                           z3="6.44566"
                           zFract="0.29008371"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34672"
                           xFract="0.75198104"
                           y3="4.19402"
                           yFract="0.4969218"
                           z3="8.55761"
                           zFract="0.38513096"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13471"
                           xFract="0.25292773"
                           y3="6.29202"
                           yFract="0.7455"
                           z3="6.37824"
                           zFract="0.2870495"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01499"
                           xFract="-0.00177607"
                           y3="6.29692"
                           yFract="0.74608057"
                           z3="4.22081"
                           zFract="0.18995545"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35885"
                           xFract="0.75341825"
                           y3="4.23808"
                           yFract="0.50214218"
                           z3="4.15889"
                           zFract="0.18716877"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16193"
                           xFract="0.25615284"
                           y3="4.14745"
                           yFract="0.49140403"
                           z3="8.4679"
                           zFract="0.38109361"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01879"
                           xFract="-0.0022263"
                           y3="-0.03388"
                           yFract="-0.00401422"
                           z3="6.40884"
                           zFract="0.28842664"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.36073"
                           xFract="0.753641"
                           y3="0.00249"
                           yFract="0.00029502"
                           z3="8.62555"
                           zFract="0.38818857"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12168"
                           xFract="0.25138389"
                           y3="4.21541"
                           yFract="0.49945616"
                           z3="4.23473"
                           zFract="0.19058191"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35671"
                           xFract="0.75316469"
                           y3="-0.01709"
                           yFract="-0.00202488"
                           z3="4.25025"
                           zFract="0.19128038"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0230"
                           xFract="-0.00272512"
                           y3="2.09706"
                           yFract="0.24846682"
                           z3="4.21119"
                           zFract="0.1895225"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.25425"
                           xFract="0.50405806"
                           y3="-0.01847"
                           yFract="-0.00218839"
                           z3="6.39146"
                           zFract="0.28764446"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.12339"
                           xFract="0.01461967"
                           y3="6.2818"
                           yFract="0.7442891"
                           z3="8.45792"
                           zFract="0.38064446"/>
                     <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="-0.00412"
                           xFract="-0.00048815"
                           y3="2.11092"
                           yFract="0.250109"
                           z3="6.36758"
                           zFract="0.28656976"/>
                     <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="2.1035"
                           xFract="0.24922986"
                           y3="-0.00901"
                           yFract="-0.00106754"
                           z3="6.36446"
                           zFract="0.28642934"/>
                     <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="0.04646"
                           xFract="0.00550474"
                           y3="-0.06918"
                           yFract="-0.00819668"
                           z3="4.21074"
                           zFract="0.18950225"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07646"
                           xFract="0.00905924"
                           y3="-0.13254"
                           yFract="-0.01570379"
                           z3="8.53032"
                           zFract="0.38390279"/>
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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="0.25606398"
                           y3="2.03821"
                           yFract="0.24149408"
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                           zFract="0.19127903"/>
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                           xFract="0.24166351"
                           y3="2.1351"
                           yFract="0.25297393"
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                           zFract="0.38117867"/>
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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="0.49990284"
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                           yFract="0.25140877"
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                           zFract="0.28482538"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0000"
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                           yFract="0.2500"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.25080806"
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                           yFract="0.4972346"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.01440403"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.82">
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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="0.73167773"
                           y3="6.58984"
                           yFract="0.78078673"
                           z3="10.39169"
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                           yFract="0.25143365"
                           z3="8.45186"
                           zFract="0.38037174"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.506359"
                           y3="4.20422"
                           yFract="0.49813033"
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                           x3="-0.03544"
                           xFract="-0.00419905"
                           y3="4.18926"
                           yFract="0.49635782"
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                           y3="2.09405"
                           yFract="0.24811019"
                           z3="8.41403"
                           zFract="0.37866922"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.25061967"
                           y3="0.02779"
                           yFract="0.00329265"
                           z3="8.44201"
                           zFract="0.37992844"/>
                     <atom elementType="Ni"
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                           x3="4.24086"
                           xFract="0.50247156"
                           y3="6.33072"
                           yFract="0.75008531"
                           z3="4.23718"
                           zFract="0.19069217"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.35124"
                           xFract="0.75251659"
                           y3="6.2409"
                           yFract="0.73944313"
                           z3="6.35883"
                           zFract="0.28617597"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25688"
                           xFract="0.50436967"
                           y3="2.11922"
                           yFract="0.25109242"
                           z3="4.22801"
                           zFract="0.19027948"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1098"
                           xFract="0.2499763"
                           y3="-0.04023"
                           yFract="-0.00476659"
                           z3="4.23541"
                           zFract="0.19061251"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.21739"
                           xFract="0.49969076"
                           y3="6.32547"
                           yFract="0.74946327"
                           z3="8.49199"
                           zFract="0.38217777"/>
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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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24940521"
                           y3="2.10959"
                           yFract="0.24995142"
                           z3="6.36388"
                           zFract="0.28640324"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74998104"
                           y3="2.13291"
                           yFract="0.25271445"
                           z3="6.44486"
                           zFract="0.2900477"/>
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                           id="a24"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75198815"
                           y3="4.19293"
                           yFract="0.49679265"
                           z3="8.55557"
                           zFract="0.38503915"/>
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                           xFract="0.25279621"
                           y3="6.29246"
                           yFract="0.74555213"
                           z3="6.37763"
                           zFract="0.28702205"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.01577"
                           xFract="-0.00186848"
                           y3="6.29745"
                           yFract="0.74614336"
                           z3="4.22087"
                           zFract="0.18995815"/>
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                           xFract="0.75343009"
                           y3="4.23818"
                           yFract="0.50215403"
                           z3="4.15941"
                           zFract="0.18719217"/>
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                           x3="2.16124"
                           xFract="0.25607109"
                           y3="4.1469"
                           yFract="0.49133886"
                           z3="8.4674"
                           zFract="0.38107111"/>
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                           xFract="-0.0022109"
                           y3="-0.03405"
                           yFract="-0.00403436"
                           z3="6.40906"
                           zFract="0.28843654"/>
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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="0.75352133"
                           y3="0.00426"
                           yFract="0.00050474"
                           z3="8.62511"
                           zFract="0.38816877"/>
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                           xFract="0.25134479"
                           y3="4.21494"
                           yFract="0.49940047"
                           z3="4.23407"
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                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
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                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
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                     <bond atomRefs2="a40 a58" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.16947"
                           xFract="0.73097986"
                           y3="6.5911"
                           yFract="0.78093602"
                           z3="10.39913"
                           zFract="0.46800765"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.03265"
                           xFract="-0.00386848"
                           y3="2.12342"
                           yFract="0.25159005"
                           z3="8.45201"
                           zFract="0.38037849"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27424"
                           xFract="0.50642654"
                           y3="4.20472"
                           yFract="0.49818957"
                           z3="6.3496"
                           zFract="0.28576058"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.0359"
                           xFract="-0.00425355"
                           y3="4.18927"
                           yFract="0.496359"
                           z3="6.3526"
                           zFract="0.28589559"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.30257"
                           xFract="0.50978318"
                           y3="2.09382"
                           yFract="0.24808294"
                           z3="8.41432"
                           zFract="0.37868227"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11493"
                           xFract="0.25058412"
                           y3="0.02957"
                           yFract="0.00350355"
                           z3="8.44149"
                           zFract="0.37990504"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23916"
                           xFract="0.50227014"
                           y3="6.32965"
                           yFract="0.74995853"
                           z3="4.23733"
                           zFract="0.19069892"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35293"
                           xFract="0.75271682"
                           y3="6.23951"
                           yFract="0.73927844"
                           z3="6.35941"
                           zFract="0.28620207"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25614"
                           xFract="0.50428199"
                           y3="2.11945"
                           yFract="0.25111967"
                           z3="4.22902"
                           zFract="0.19032493"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10953"
                           xFract="0.24994431"
                           y3="-0.04086"
                           yFract="-0.00484123"
                           z3="4.23604"
                           zFract="0.19064086"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21865"
                           xFract="0.49984005"
                           y3="6.32685"
                           yFract="0.74962678"
                           z3="8.49209"
                           zFract="0.38218227"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1048"
                           xFract="0.24938389"
                           y3="2.11015"
                           yFract="0.25001777"
                           z3="6.36577"
                           zFract="0.2864883"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33038"
                           xFract="0.75004502"
                           y3="2.13356"
                           yFract="0.25279147"
                           z3="6.44585"
                           zFract="0.29009226"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34667"
                           xFract="0.75197512"
                           y3="4.19449"
                           yFract="0.49697749"
                           z3="8.55841"
                           zFract="0.38516697"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13484"
                           xFract="0.25294313"
                           y3="6.29195"
                           yFract="0.74549171"
                           z3="6.37843"
                           zFract="0.28705806"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01484"
                           xFract="-0.00175829"
                           y3="6.29667"
                           yFract="0.74605095"
                           z3="4.22052"
                           zFract="0.18994239"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35898"
                           xFract="0.75343365"
                           y3="4.23803"
                           yFract="0.50213626"
                           z3="4.15852"
                           zFract="0.18715212"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16249"
                           xFract="0.25621919"
                           y3="4.14781"
                           yFract="0.49144668"
                           z3="8.46821"
                           zFract="0.38110756"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01873"
                           xFract="-0.00221919"
                           y3="-0.03381"
                           yFract="-0.00400592"
                           z3="6.40875"
                           zFract="0.28842259"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.36138"
                           xFract="0.75371801"
                           y3="0.0009"
                           yFract="0.00010664"
                           z3="8.62613"
                           zFract="0.38821467"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12153"
                           xFract="0.25136611"
                           y3="4.2157"
                           yFract="0.49949052"
                           z3="4.23521"
                           zFract="0.19060351"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35647"
                           xFract="0.75313626"
                           y3="-0.0173"
                           yFract="-0.00204976"
                           z3="4.25027"
                           zFract="0.19128128"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02339"
                           xFract="-0.00277133"
                           y3="2.09722"
                           yFract="0.24848578"
                           z3="4.21138"
                           zFract="0.18953105"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.25417"
                           xFract="0.50404858"
                           y3="-0.01853"
                           yFract="-0.0021955"
                           z3="6.39127"
                           zFract="0.28763591"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.12397"
                           xFract="0.01468839"
                           y3="6.28191"
                           yFract="0.74430213"
                           z3="8.45756"
                           zFract="0.38062826"/>
                     <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="-0.00402"
                           xFract="-0.0004763"
                           y3="2.11095"
                           yFract="0.25011256"
                           z3="6.36767"
                           zFract="0.28657381"/>
                     <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="2.10328"
                           xFract="0.24920379"
                           y3="-0.0089"
                           yFract="-0.0010545"
                           z3="6.36485"
                           zFract="0.28644689"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.04651"
                           xFract="0.00551066"
                           y3="-0.06939"
                           yFract="-0.00822156"
                           z3="4.21051"
                           zFract="0.1894919"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07688"
                           xFract="0.009109"
                           y3="-0.13267"
                           yFract="-0.01571919"
                           z3="8.52989"
                           zFract="0.38388344"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.16139"
                           xFract="0.25608886"
                           y3="2.03814"
                           yFract="0.24148578"
                           z3="4.2501"
                           zFract="0.19127363"/>
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                           x3="2.03929"
                           xFract="0.24162204"
                           y3="2.13489"
                           yFract="0.25294905"
                           z3="8.46977"
                           zFract="0.38117777"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.21895"
                           xFract="0.49987559"
                           y3="2.12212"
                           yFract="0.25143602"
                           z3="6.32903"
                           zFract="0.28483483"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.86">
                  <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="6.17099"
                           xFract="0.73115995"
                           y3="6.59078"
                           yFract="0.7808981"
                           z3="10.39721"
                           zFract="0.46792124"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.03247"
                           xFract="-0.00384716"
                           y3="2.12308"
                           yFract="0.25154976"
                           z3="8.45197"
                           zFract="0.38037669"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27409"
                           xFract="0.50640877"
                           y3="4.20459"
                           yFract="0.49817417"
                           z3="6.34963"
                           zFract="0.28576193"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03578"
                           xFract="-0.00423934"
                           y3="4.18926"
                           yFract="0.49635782"
                           z3="6.35282"
                           zFract="0.28590549"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.30186"
                           xFract="0.50969905"
                           y3="2.09388"
                           yFract="0.24809005"
                           z3="8.41425"
                           zFract="0.37867912"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1150"
                           xFract="0.25059242"
                           y3="0.02911"
                           yFract="0.00344905"
                           z3="8.44163"
                           zFract="0.37991134"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2396"
                           xFract="0.50232227"
                           y3="6.32992"
                           yFract="0.74999052"
                           z3="4.2373"
                           zFract="0.19069757"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3525"
                           xFract="0.75266588"
                           y3="6.23987"
                           yFract="0.73932109"
                           z3="6.35926"
                           zFract="0.28619532"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25633"
                           xFract="0.5043045"
                           y3="2.11939"
                           yFract="0.25111256"
                           z3="4.22876"
                           zFract="0.19031323"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1096"
                           xFract="0.24995261"
                           y3="-0.0407"
                           yFract="-0.00482227"
                           z3="4.23588"
                           zFract="0.19063366"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21833"
                           xFract="0.49980213"
                           y3="6.32649"
                           yFract="0.74958412"
                           z3="8.49206"
                           zFract="0.38218092"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10485"
                           xFract="0.24938981"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.36528"
                           zFract="0.28646625"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33024"
                           xFract="0.75002844"
                           y3="2.13339"
                           yFract="0.25277133"
                           z3="6.44559"
                           zFract="0.29008056"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3467"
                           xFract="0.75197867"
                           y3="4.19409"
                           yFract="0.49693009"
                           z3="8.55767"
                           zFract="0.38513366"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13452"
                           xFract="0.25290521"
                           y3="6.29208"
                           yFract="0.74550711"
                           z3="6.37822"
                           zFract="0.2870486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01508"
                           xFract="-0.00178673"
                           y3="6.29687"
                           yFract="0.74607464"
                           z3="4.22061"
                           zFract="0.18994644"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35897"
                           xFract="0.75343246"
                           y3="4.23807"
                           yFract="0.502141"
                           z3="4.15875"
                           zFract="0.18716247"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16217"
                           xFract="0.25618128"
                           y3="4.14757"
                           yFract="0.49141825"
                           z3="8.4680"
                           zFract="0.38109811"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01871"
                           xFract="-0.00221682"
                           y3="-0.03387"
                           yFract="-0.00401303"
                           z3="6.40883"
                           zFract="0.28842619"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.36095"
                           xFract="0.75366706"
                           y3="0.00176"
                           yFract="0.00020853"
                           z3="8.62587"
                           zFract="0.38820297"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12148"
                           xFract="0.25136019"
                           y3="4.21551"
                           yFract="0.49946801"
                           z3="4.23492"
                           zFract="0.19059046"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35657"
                           xFract="0.7531481"
                           y3="-0.01718"
                           yFract="-0.00203555"
                           z3="4.25026"
                           zFract="0.19128083"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02319"
                           xFract="-0.00274763"
                           y3="2.09718"
                           yFract="0.24848104"
                           z3="4.21124"
                           zFract="0.18952475"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.25418"
                           xFract="0.50404976"
                           y3="-0.01851"
                           yFract="-0.00219313"
                           z3="6.39131"
                           zFract="0.28763771"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.12362"
                           xFract="0.01464692"
                           y3="6.28201"
                           yFract="0.74431398"
                           z3="8.45774"
                           zFract="0.38063636"/>
                     <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="-0.0041"
                           xFract="-0.00048578"
                           y3="2.11092"
                           yFract="0.250109"
                           z3="6.3676"
                           zFract="0.28657066"/>
                     <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="2.10339"
                           xFract="0.24921682"
                           y3="-0.00912"
                           yFract="-0.00108057"
                           z3="6.36453"
                           zFract="0.28643249"/>
                     <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="0.04648"
                           xFract="0.00550711"
                           y3="-0.06921"
                           yFract="-0.00820024"
                           z3="4.21082"
                           zFract="0.18950585"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07668"
                           xFract="0.00908531"
                           y3="-0.13256"
                           yFract="-0.01570616"
                           z3="8.53031"
                           zFract="0.38390234"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25609479"
                           y3="2.03826"
                           yFract="0.2415"
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                           zFract="0.19127363"/>
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                           xFract="0.24166351"
                           y3="2.13493"
                           yFract="0.25295379"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49989573"
                           y3="2.12201"
                           yFract="0.25142299"
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                           zFract="0.28483078"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.75157701"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.87">
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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="0.731141"
                           y3="6.59081"
                           yFract="0.78090166"
                           z3="10.39741"
                           zFract="0.46793024"/>
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                           xFract="-0.00384953"
                           y3="2.12311"
                           yFract="0.25155332"
                           z3="8.45197"
                           zFract="0.38037669"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.27411"
                           xFract="0.50641114"
                           y3="4.20461"
                           yFract="0.49817654"
                           z3="6.34963"
                           zFract="0.28576193"/>
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                           x3="-0.03579"
                           xFract="-0.00424052"
                           y3="4.18926"
                           yFract="0.49635782"
                           z3="6.35279"
                           zFract="0.28590414"/>
                     <atom elementType="Ni"
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                           x3="4.30194"
                           xFract="0.50970853"
                           y3="2.09388"
                           yFract="0.24809005"
                           z3="8.41426"
                           zFract="0.37867957"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1150"
                           xFract="0.25059242"
                           y3="0.02916"
                           yFract="0.00345498"
                           z3="8.44161"
                           zFract="0.37991044"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23955"
                           xFract="0.50231635"
                           y3="6.32989"
                           yFract="0.74998697"
                           z3="4.2373"
                           zFract="0.19069757"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35254"
                           xFract="0.75267062"
                           y3="6.23983"
                           yFract="0.73931635"
                           z3="6.35927"
                           zFract="0.28619577"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25631"
                           xFract="0.50430213"
                           y3="2.1194"
                           yFract="0.25111374"
                           z3="4.22878"
                           zFract="0.19031413"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10959"
                           xFract="0.24995142"
                           y3="-0.04072"
                           yFract="-0.00482464"
                           z3="4.2359"
                           zFract="0.19063456"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21836"
                           xFract="0.49980569"
                           y3="6.32653"
                           yFract="0.74958886"
                           z3="8.49207"
                           zFract="0.38218137"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10484"
                           xFract="0.24938863"
                           y3="2.11002"
                           yFract="0.25000237"
                           z3="6.36534"
                           zFract="0.28646895"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="6.33025"
                           xFract="0.75002962"
                           y3="2.13341"
                           yFract="0.2527737"
                           z3="6.44562"
                           zFract="0.29008191"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="6.3467"
                           xFract="0.75197867"
                           y3="4.19413"
                           yFract="0.49693483"
                           z3="8.55775"
                           zFract="0.38513726"/>
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                           id="a26"
                           x3="2.13455"
                           xFract="0.25290877"
                           y3="6.29207"
                           yFract="0.74550592"
                           z3="6.37825"
                           zFract="0.28704995"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.01505"
                           xFract="-0.00178318"
                           y3="6.29685"
                           yFract="0.74607227"
                           z3="4.2206"
                           zFract="0.18994599"/>
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                           id="a31"
                           x3="6.35897"
                           xFract="0.75343246"
                           y3="4.23807"
                           yFract="0.502141"
                           z3="4.15873"
                           zFract="0.18716157"/>
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                           id="a32"
                           x3="2.1622"
                           xFract="0.25618483"
                           y3="4.1476"
                           yFract="0.4914218"
                           z3="8.46802"
                           zFract="0.38109901"/>
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                           x3="-0.01871"
                           xFract="-0.00221682"
                           y3="-0.03386"
                           yFract="-0.00401185"
                           z3="6.40882"
                           zFract="0.28842574"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75367299"
                           y3="0.00167"
                           yFract="0.00019787"
                           z3="8.62589"
                           zFract="0.38820387"/>
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                           xFract="0.25136137"
                           y3="4.21553"
                           yFract="0.49947038"
                           z3="4.23495"
                           zFract="0.19059181"/>
                     <atom elementType="Zn"
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                           xFract="0.75314692"
                           y3="-0.0172"
                           yFract="-0.00203791"
                           z3="4.25026"
                           zFract="0.19128083"/>
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                           xFract="-0.00275"
                           y3="2.09718"
                           yFract="0.24848104"
                           z3="4.21125"
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a50" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a57" order="S"/>
                     <bond atomRefs2="a14 a60" order="S"/>
                     <bond atomRefs2="a14 a59" order="S"/>
                     <bond atomRefs2="a14 a54" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a52" order="S"/>
                     <bond atomRefs2="a14 a74" order="S"/>
                     <bond atomRefs2="a15 a69" order="S"/>
                     <bond atomRefs2="a15 a64" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a66" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a76" order="S"/>
                     <bond atomRefs2="a16 a73" order="S"/>
                     <bond atomRefs2="a16 a81" order="S"/>
                     <bond atomRefs2="a16 a78" order="S"/>
                     <bond atomRefs2="a16 a71" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a17 a76" order="S"/>
                     <bond atomRefs2="a17 a79" order="S"/>
                     <bond atomRefs2="a17 a69" order="S"/>
                     <bond atomRefs2="a18 a49" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a50" order="S"/>
                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
                     <bond atomRefs2="a19 a62" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a32" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a65" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a54" order="S"/>
                     <bond atomRefs2="a21 a56" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">-0.000 0.016 0.007 0.003 0.003 0.011 -0.002 0.013 0.000 0.001 0.003 0.002 0.002 0.000 0.001 0.002 0.001 -0.000 0.003 -0.001 0.001 -0.002 -0.004 -0.000 0.001 0.001 0.006 0.002 0.001 0.003 0.005 0.010 0.004 -0.000 0.000 0.001 -0.000 0.001 0.002 0.005 0.010 0.003 0.012 0.006 0.005 0.007 0.001 0.007 0.006 0.001 0.012 0.001 0.012 0.002 0.001 0.007 0.007 0.006 -0.001 0.002 0.013 0.004 0.004 -0.000 0.006 -0.002 0.004 0.011 0.005 0.000 0.003 0.007 0.010 0.003 0.015 -0.004 0.008 0.008 0.000 0.005 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.014 0.008 0.004 0.005 0.012 -0.006 0.011 -0.002 0.003 0.003 0.004 0.004 0.002 0.001 0.003 0.003 -0.000 0.003 -0.001 0.001 -0.002 -0.003 -0.001 0.001 0.000 0.006 0.006 -0.003 0.003 -0.003 0.009 0.006 0.001 0.004 0.003 0.001 -0.001 0.004 0.007 0.006 0.023 0.155 0.095 0.077 0.107 -0.011 0.074 0.071 0.012 0.128 -0.009 0.157 0.050 0.020 0.082 0.069 0.113 -0.021 0.048 0.169 -0.035 0.025 -0.016 0.060 -0.028 0.040 0.131 0.057 -0.057 0.011 0.069 0.109 0.095 0.219 -0.095 0.051 0.117 -0.004 0.139 0.013</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.436 1.473 1.308 1.498 1.465 0.945 1.465 1.062 0.330 0.225 0.001 0.002 0.001 -0.000 0.001 0.001 -0.000 0.001 -0.001 -0.000 0.210 0.325 0.484 0.197 -0.347 -0.426 -0.447 -0.010 -0.422 0.491 0.005 0.008 0.001 0.009 0.007 0.005 -0.001 0.005 0.007 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.000 1.466 1.488 1.314 1.505 1.488 0.936 1.489 1.061 0.334 0.230 0.007 0.007 0.003 0.002 0.007 0.004 -0.001 0.006 -0.003 0.001 0.206 0.318 0.483 0.199 -0.346 -0.414 -0.439 -0.012 -0.417 0.493 0.024 0.019 0.002 0.013 0.011 0.006 -0.001 0.011 0.019 0.017 0.026 0.166 0.101 0.082 0.114 -0.010 0.081 0.077 0.013 0.140 -0.008 0.170 0.052 0.020 0.089 0.076 0.119 -0.021 0.050 0.182 -0.031 0.029 -0.017 0.067 -0.030 0.045 0.142 0.062 -0.057 0.014 0.076 0.119 0.099 0.234 -0.099 0.060 0.125 -0.004 0.144 0.014</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.312</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.425</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.314</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.050</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-425.87726754</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-425.86447935</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-425.87087345</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6433</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1476153E-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="6.17016"
                        xFract="0.73106161"
                        y3="6.59097"
                        yFract="0.78092062"
                        z3="10.39789"
                        zFract="0.46795185"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.03264"
                        xFract="-0.0038673"
                        y3="2.12328"
                        yFract="0.25157346"
                        z3="8.45197"
                        zFract="0.38037669"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.27425"
                        xFract="0.50642773"
                        y3="4.20461"
                        yFract="0.49817654"
                        z3="6.34981"
                        zFract="0.28577003"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-0.03594"
                        xFract="-0.00425829"
                        y3="4.18942"
                        yFract="0.49637678"
                        z3="6.35279"
                        zFract="0.28590414"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.3022"
                        xFract="0.50973934"
                        y3="2.09382"
                        yFract="0.24808294"
                        z3="8.41424"
                        zFract="0.37867867"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.11502"
                        xFract="0.25059479"
                        y3="0.02931"
                        yFract="0.00347275"
                        z3="8.44158"
                        zFract="0.37990909"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.23981"
                        xFract="0.50234716"
                        y3="6.33009"
                        yFract="0.75001066"
                        z3="4.23731"
                        zFract="0.19069802"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.35224"
                        xFract="0.75263507"
                        y3="6.23984"
                        yFract="0.73931754"
                        z3="6.35914"
                        zFract="0.28618992"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.25627"
                        xFract="0.50429739"
                        y3="2.11939"
                        yFract="0.25111256"
                        z3="4.22892"
                        zFract="0.19032043"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.10965"
                        xFract="0.24995853"
                        y3="-0.04061"
                        yFract="-0.00481161"
                        z3="4.23603"
                        zFract="0.19064041"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.21833"
                        xFract="0.49980213"
                        y3="6.32661"
                        yFract="0.74959834"
                        z3="8.49204"
                        zFract="0.38218002"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="2.10484"
                        xFract="0.24938863"
                        y3="2.1101"
                        yFract="0.25001185"
                        z3="6.36542"
                        zFract="0.28647255"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.33023"
                        xFract="0.75002725"
                        y3="2.13357"
                        yFract="0.25279265"
                        z3="6.44563"
                        zFract="0.29008236"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.34666"
                        xFract="0.75197393"
                        y3="4.19426"
                        yFract="0.49695024"
                        z3="8.55793"
                        zFract="0.38514536"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.13451"
                        xFract="0.25290403"
                        y3="6.29213"
                        yFract="0.74551303"
                        z3="6.37832"
                        zFract="0.28705311"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-0.0151"
                        xFract="-0.0017891"
                        y3="6.29684"
                        yFract="0.74607109"
                        z3="4.22047"
                        zFract="0.18994014"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.35902"
                        xFract="0.75343839"
                        y3="4.23807"
                        yFract="0.502141"
                        z3="4.1586"
                        zFract="0.18715572"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="2.16242"
                        xFract="0.2562109"
                        y3="4.14765"
                        yFract="0.49142773"
                        z3="8.46813"
                        zFract="0.38110396"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="-0.01869"
                        xFract="-0.00221445"
                        y3="-0.03384"
                        yFract="-0.00400948"
                        z3="6.40877"
                        zFract="0.28842349"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="6.36122"
                        xFract="0.75369905"
                        y3="0.00131"
                        yFract="0.00015521"
                        z3="8.62605"
                        zFract="0.38821107"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.12136"
                        xFract="0.25134597"
                        y3="4.21554"
                        yFract="0.49947156"
                        z3="4.23506"
                        zFract="0.19059676"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="6.35646"
                        xFract="0.75313507"
                        y3="-0.01728"
                        yFract="-0.00204739"
                        z3="4.25028"
                        zFract="0.19128173"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="-0.02331"
                        xFract="-0.00276185"
                        y3="2.09724"
                        yFract="0.24848815"
                        z3="4.21128"
                        zFract="0.18952655"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="4.25415"
                        xFract="0.50404621"
                        y3="-0.01853"
                        yFract="-0.0021955"
                        z3="6.39123"
                        zFract="0.28763411"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="0.12388"
                        xFract="0.01467773"
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   </module>
</module>
