<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Feb  3 2025 11:01:34) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="9.43950018"
                        zFract="0.42481999"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a8"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a14"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.37981999"/>
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                        id="a15"
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                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a17"
                        x3="0.0000"
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                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a18"
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                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a20"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a22"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a24"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a25"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a26"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a27"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a30"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a31"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a32"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
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                  <bond atomRefs2="a36 a50" order="S"/>
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                  <bond atomRefs2="a39 a80" order="S"/>
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               <formula concise="HCu8Mg12Ni8O40Zn12">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2694.459200000007</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="cc:temp">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="9.4395"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
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                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
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                     <bond atomRefs2="a39 a75" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
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                     <bond atomRefs2="a41 a63" order="S"/>
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <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="2.10035"
                           xFract="0.24885664"
                           y3="6.32086"
                           yFract="0.74891706"
                           z3="9.41899"
                           zFract="0.42389694"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10637"
                           xFract="0.24956991"
                           y3="4.1444"
                           yFract="0.49104265"
                           z3="8.43129"
                           zFract="0.37944599"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.0040"
                           xFract="-0.00047393"
                           y3="4.2071"
                           yFract="0.49847156"
                           z3="6.33859"
                           zFract="0.28526508"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33559"
                           xFract="0.75066232"
                           y3="2.10731"
                           yFract="0.24968128"
                           z3="6.32879"
                           zFract="0.28482403"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.06493"
                           xFract="-0.00769313"
                           y3="6.32624"
                           yFract="0.7495545"
                           z3="8.4327"
                           zFract="0.37950945"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00261"
                           xFract="0.00030924"
                           y3="2.11251"
                           yFract="0.25029739"
                           z3="8.43441"
                           zFract="0.37958641"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21473"
                           xFract="0.49937559"
                           y3="2.12304"
                           yFract="0.25154502"
                           z3="8.42943"
                           zFract="0.37936229"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34342"
                           xFract="0.75159005"
                           y3="0.01121"
                           yFract="0.0013282"
                           z3="8.41798"
                           zFract="0.37884698"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33211"
                           xFract="0.75025"
                           y3="4.21786"
                           yFract="0.49974645"
                           z3="4.23822"
                           zFract="0.19073897"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3368"
                           xFract="0.75080569"
                           y3="4.2089"
                           yFract="0.49868483"
                           z3="8.41353"
                           zFract="0.37864671"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10146"
                           xFract="0.24898815"
                           y3="2.1170"
                           yFract="0.25082938"
                           z3="6.3377"
                           zFract="0.28522502"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00446"
                           xFract="-0.00052844"
                           y3="2.10875"
                           yFract="0.2498519"
                           z3="4.21856"
                           zFract="0.18985419"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22334"
                           xFract="0.50039573"
                           y3="4.20964"
                           yFract="0.49877251"
                           z3="6.34004"
                           zFract="0.28533033"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01111"
                           xFract="-0.00131635"
                           y3="0.00979"
                           yFract="0.00115995"
                           z3="6.32822"
                           zFract="0.28479838"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33375"
                           xFract="0.75044431"
                           y3="0.00519"
                           yFract="0.00061493"
                           z3="4.21687"
                           zFract="0.18977813"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.00697"
                           xFract="-0.00082583"
                           y3="6.33481"
                           yFract="0.75056991"
                           z3="4.2051"
                           zFract="0.18924842"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22688"
                           xFract="0.50081517"
                           y3="6.33109"
                           yFract="0.75012915"
                           z3="4.20556"
                           zFract="0.18926913"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10492"
                           xFract="0.2493981"
                           y3="0.0073"
                           yFract="0.00086493"
                           z3="4.20336"
                           zFract="0.18917012"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23288"
                           xFract="0.50152607"
                           y3="0.00832"
                           yFract="0.00098578"
                           z3="6.32209"
                           zFract="0.2845225"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10794"
                           xFract="0.24975592"
                           y3="4.2130"
                           yFract="0.49917062"
                           z3="4.20296"
                           zFract="0.18915212"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.29559"
                           xFract="0.50895616"
                           y3="6.31773"
                           yFract="0.74854621"
                           z3="8.4199"
                           zFract="0.37893339"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.22348"
                           xFract="0.50041232"
                           y3="2.10886"
                           yFract="0.24986493"
                           z3="4.2087"
                           zFract="0.18941044"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0955"
                           xFract="0.24828199"
                           y3="0.0877"
                           yFract="0.010391"
                           z3="8.42509"
                           zFract="0.37916697"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33488"
                           xFract="0.7505782"
                           y3="6.33275"
                           yFract="0.75032583"
                           z3="6.32987"
                           zFract="0.28487264"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10463"
                           xFract="0.24936374"
                           y3="6.32462"
                           yFract="0.74936256"
                           z3="6.25848"
                           zFract="0.28165977"/>
                     <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="-0.0025"
                           xFract="-0.00029621"
                           y3="2.14138"
                           yFract="0.25371801"
                           z3="6.34316"
                           zFract="0.28547075"/>
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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="0.25028555"
                           y3="-0.00387"
                           yFract="-0.00045853"
                           z3="6.34306"
                           zFract="0.28546625"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00017891"
                           y3="-0.00254"
                           yFract="-0.00030095"
                           z3="4.22565"
                           zFract="0.19017327"/>
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                           xFract="0.00177607"
                           y3="-0.01956"
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                           z3="8.46609"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25018957"
                           y3="2.10729"
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                           zFract="0.19075923"/>
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                           xFract="0.25103081"
                           y3="2.1200"
                           yFract="0.25118483"
                           z3="8.44181"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21804"
                           xFract="0.49976777"
                           y3="2.1026"
                           yFract="0.24912322"
                           z3="6.34811"
                           zFract="0.28569352"/>
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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="0.74987085"
                           y3="0.01043"
                           yFract="0.00123578"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           xFract="0.4998436"
                           y3="0.0004"
                           yFract="0.00004739"
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                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <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="2.09826"
                           xFract="0.248609"
                           y3="6.31909"
                           yFract="0.74870735"
                           z3="9.4639"
                           zFract="0.42591809"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10565"
                           xFract="0.2494846"
                           y3="4.13188"
                           yFract="0.48955924"
                           z3="8.42853"
                           zFract="0.37932178"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00421"
                           xFract="-0.00049882"
                           y3="4.20493"
                           yFract="0.49821445"
                           z3="6.3400"
                           zFract="0.28532853"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33658"
                           xFract="0.75077962"
                           y3="2.10685"
                           yFract="0.24962678"
                           z3="6.32877"
                           zFract="0.28482313"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.07559"
                           xFract="-0.00895616"
                           y3="6.32572"
                           yFract="0.74949289"
                           z3="8.43007"
                           zFract="0.37939109"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00185"
                           xFract="0.00021919"
                           y3="2.11287"
                           yFract="0.25034005"
                           z3="8.43359"
                           zFract="0.3795495"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21486"
                           xFract="0.499391"
                           y3="2.12495"
                           yFract="0.25177133"
                           z3="8.42752"
                           zFract="0.37927633"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34566"
                           xFract="0.75185545"
                           y3="0.01451"
                           yFract="0.00171919"
                           z3="8.41455"
                           zFract="0.37869262"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33268"
                           xFract="0.75031754"
                           y3="4.21736"
                           yFract="0.4996872"
                           z3="4.24174"
                           zFract="0.19089739"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33823"
                           xFract="0.75097512"
                           y3="4.20556"
                           yFract="0.4982891"
                           z3="8.40836"
                           zFract="0.37841404"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09967"
                           xFract="0.24877607"
                           y3="2.1181"
                           yFract="0.25095972"
                           z3="6.33774"
                           zFract="0.28522682"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00548"
                           xFract="-0.00064929"
                           y3="2.10862"
                           yFract="0.24983649"
                           z3="4.21849"
                           zFract="0.18985104"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22369"
                           xFract="0.5004372"
                           y3="4.20775"
                           yFract="0.49854858"
                           z3="6.34192"
                           zFract="0.28541494"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01266"
                           xFract="-0.0015"
                           y3="0.01155"
                           yFract="0.00136848"
                           z3="6.32837"
                           zFract="0.28480513"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33473"
                           xFract="0.75056043"
                           y3="0.00646"
                           yFract="0.0007654"
                           z3="4.21646"
                           zFract="0.18975968"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.00898"
                           xFract="-0.00106398"
                           y3="6.33564"
                           yFract="0.75066825"
                           z3="4.20204"
                           zFract="0.18911071"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22884"
                           xFract="0.50104739"
                           y3="6.33114"
                           yFract="0.75013507"
                           z3="4.20297"
                           zFract="0.18915257"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10385"
                           xFract="0.24927133"
                           y3="0.00959"
                           yFract="0.00113626"
                           z3="4.20012"
                           zFract="0.1890243"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23478"
                           xFract="0.50175118"
                           y3="0.0097"
                           yFract="0.00114929"
                           z3="6.32197"
                           zFract="0.2845171"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10753"
                           xFract="0.24970735"
                           y3="4.21081"
                           yFract="0.49891114"
                           z3="4.19926"
                           zFract="0.1889856"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.30705"
                           xFract="0.51031398"
                           y3="6.31607"
                           yFract="0.74834953"
                           z3="8.4166"
                           zFract="0.37878488"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.22404"
                           xFract="0.50047867"
                           y3="2.10888"
                           yFract="0.2498673"
                           z3="4.20676"
                           zFract="0.18932313"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09342"
                           xFract="0.24803555"
                           y3="0.10142"
                           yFract="0.01201659"
                           z3="8.42269"
                           zFract="0.37905896"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33586"
                           xFract="0.75069431"
                           y3="6.33347"
                           yFract="0.75041114"
                           z3="6.3290"
                           zFract="0.28483348"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10384"
                           xFract="0.24927014"
                           y3="6.32412"
                           yFract="0.74930332"
                           z3="6.2478"
                           zFract="0.28117912"/>
                     <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="-0.00303"
                           xFract="-0.000359"
                           y3="2.14848"
                           yFract="0.25455924"
                           z3="6.34634"
                           zFract="0.28561386"/>
                     <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="2.11217"
                           xFract="0.25025711"
                           y3="-0.00428"
                           yFract="-0.00050711"
                           z3="6.34515"
                           zFract="0.28556031"/>
                     <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="0.00156"
                           xFract="0.00018483"
                           y3="-0.00317"
                           yFract="-0.00037559"
                           z3="4.22727"
                           zFract="0.19024617"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01735"
                           xFract="0.00205569"
                           y3="-0.02317"
                           yFract="-0.00274526"
                           z3="8.47188"
                           zFract="0.38127273"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25025474"
                           y3="2.10707"
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                           xFract="0.25121682"
                           y3="2.12323"
                           yFract="0.25156754"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49971919"
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                           yFract="0.24904858"
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                           xFract="0.7500"
                           y3="0.0000"
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                           y3="0.00045"
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                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.25309479"
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                           xFract="0.74885782"
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                           yFract="0.24983531"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00250237"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.06989"
                           xFract="0.24524763"
                           y3="4.22255"
                           yFract="0.50030213"
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                           zFract="0.28576193"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.2500"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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               <molecule id="calculation.position.6">
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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="2.1053"
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                           yFract="0.25261493"
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                           xFract="0.0000"
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                           yFract="0.49952014"
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                           z3="8.39229"
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                           yFract="0.2500"
                           z3="0.0000"
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                           y3="2.12202"
                           yFract="0.25142417"
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           yFract="0.7500"
                           z3="0.0000"
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                           yFract="0.0000"
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                           zFract="0.18982763"/>
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                           y3="4.20158"
                           yFract="0.49781754"
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                           yFract="0.5000"
                           z3="0.0000"
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                           yFract="0.00205332"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.00998"
                           yFract="0.00118246"
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                           zFract="0.18968812"/>
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                           yFract="0.7510"
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                           y3="6.33158"
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                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.09234"
                           xFract="0.24790758"
                           y3="6.31376"
                           yFract="0.74807583"
                           z3="9.51563"
                           zFract="0.42824617"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10351"
                           xFract="0.24923104"
                           y3="4.09052"
                           yFract="0.48465877"
                           z3="8.42219"
                           zFract="0.37903645"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.0058"
                           xFract="-0.0006872"
                           y3="4.19783"
                           yFract="0.49737322"
                           z3="6.34483"
                           zFract="0.2855459"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33973"
                           xFract="0.75115284"
                           y3="2.10536"
                           yFract="0.24945024"
                           z3="6.32849"
                           zFract="0.28481053"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.11099"
                           xFract="-0.01315047"
                           y3="6.32381"
                           yFract="0.74926659"
                           z3="8.42437"
                           zFract="0.37913456"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00172"
                           xFract="0.00020379"
                           y3="2.11417"
                           yFract="0.25049408"
                           z3="8.4308"
                           zFract="0.37942394"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2133"
                           xFract="0.49920616"
                           y3="2.13176"
                           yFract="0.2525782"
                           z3="8.42166"
                           zFract="0.3790126"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35303"
                           xFract="0.75272867"
                           y3="0.02253"
                           yFract="0.00266943"
                           z3="8.40292"
                           zFract="0.37816922"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33413"
                           xFract="0.75048934"
                           y3="4.21601"
                           yFract="0.49952725"
                           z3="4.25242"
                           zFract="0.19137804"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34234"
                           xFract="0.75146209"
                           y3="4.19753"
                           yFract="0.49733768"
                           z3="8.39299"
                           zFract="0.37772232"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09452"
                           xFract="0.24816588"
                           y3="2.12185"
                           yFract="0.25140403"
                           z3="6.34047"
                           zFract="0.28534968"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00828"
                           xFract="-0.00098104"
                           y3="2.10804"
                           yFract="0.24976777"
                           z3="4.21799"
                           zFract="0.18982853"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22526"
                           xFract="0.50062322"
                           y3="4.20185"
                           yFract="0.49784953"
                           z3="6.34783"
                           zFract="0.28568092"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01837"
                           xFract="-0.00217654"
                           y3="0.01708"
                           yFract="0.0020237"
                           z3="6.32811"
                           zFract="0.28479343"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33724"
                           xFract="0.75085782"
                           y3="0.00983"
                           yFract="0.00116469"
                           z3="4.21494"
                           zFract="0.18969127"/>
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                           id="a30"
                           x3="-0.01391"
                           xFract="-0.0016481"
                           y3="6.33832"
                           yFract="0.75098578"
                           z3="4.19317"
                           zFract="0.18871152"/>
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                           x3="4.23366"
                           xFract="0.50161848"
                           y3="6.33156"
                           yFract="0.75018483"
                           z3="4.19488"
                           zFract="0.18878848"/>
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                           id="a32"
                           x3="2.10078"
                           xFract="0.24890758"
                           y3="0.01501"
                           yFract="0.00177844"
                           z3="4.19044"
                           zFract="0.18858866"/>
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                           xFract="0.50254858"
                           y3="0.01426"
                           yFract="0.00168957"
                           z3="6.31933"
                           zFract="0.28439829"/>
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                           xFract="0.2495628"
                           y3="4.20563"
                           yFract="0.49829739"
                           z3="4.18886"
                           zFract="0.18851755"/>
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                           xFract="0.51505213"
                           y3="6.30985"
                           yFract="0.74761256"
                           z3="8.40578"
                           zFract="0.37829793"/>
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                           xFract="0.50070142"
                           y3="2.10852"
                           yFract="0.24982464"
                           z3="4.20055"
                           zFract="0.18904365"/>
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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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                           xFract="0.24714455"
                           y3="0.14835"
                           yFract="0.01757701"
                           z3="8.41475"
                           zFract="0.37870162"/>
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                           xFract="0.75103791"
                           y3="6.33532"
                           yFract="0.75063033"
                           z3="6.32796"
                           zFract="0.28478668"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10102"
                           xFract="0.24893602"
                           y3="6.32168"
                           yFract="0.74901422"
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                           xFract="0.0000"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.8">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="2.09129"
                           xFract="0.24778318"
                           y3="6.31283"
                           yFract="0.74796564"
                           z3="9.52349"
                           zFract="0.42859991"/>
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                           x3="2.10341"
                           xFract="0.24921919"
                           y3="4.09227"
                           yFract="0.48486611"
                           z3="8.42044"
                           zFract="0.3789577"/>
                     <atom elementType="Ni"
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                           x3="-0.00411"
                           xFract="-0.00048697"
                           y3="4.1984"
                           yFract="0.49744076"
                           z3="6.34517"
                           zFract="0.28556121"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33989"
                           xFract="0.7511718"
                           y3="2.10534"
                           yFract="0.24944787"
                           z3="6.3286"
                           zFract="0.28481548"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.11025"
                           xFract="-0.0130628"
                           y3="6.32388"
                           yFract="0.74927488"
                           z3="8.42158"
                           zFract="0.379009"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00154"
                           xFract="-0.00018246"
                           y3="2.11393"
                           yFract="0.25046564"
                           z3="8.43108"
                           zFract="0.37943654"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2159"
                           xFract="0.49951422"
                           y3="2.1316"
                           yFract="0.25255924"
                           z3="8.42165"
                           zFract="0.37901215"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35335"
                           xFract="0.75276659"
                           y3="0.02645"
                           yFract="0.00313389"
                           z3="8.40382"
                           zFract="0.37820972"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33455"
                           xFract="0.7505391"
                           y3="4.21562"
                           yFract="0.49948104"
                           z3="4.2539"
                           zFract="0.19144464"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34317"
                           xFract="0.75156043"
                           y3="4.19341"
                           yFract="0.49684953"
                           z3="8.39072"
                           zFract="0.37762016"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09367"
                           xFract="0.24806517"
                           y3="2.12206"
                           yFract="0.25142891"
                           z3="6.33784"
                           zFract="0.28523132"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0094"
                           xFract="-0.00111374"
                           y3="2.10818"
                           yFract="0.24978436"
                           z3="4.21824"
                           zFract="0.18983978"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22449"
                           xFract="0.50053199"
                           y3="4.2012"
                           yFract="0.49777251"
                           z3="6.34898"
                           zFract="0.28573267"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01762"
                           xFract="-0.00208768"
                           y3="0.01752"
                           yFract="0.00207583"
                           z3="6.32924"
                           zFract="0.28484428"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3381"
                           xFract="0.75095972"
                           y3="0.01121"
                           yFract="0.0013282"
                           z3="4.21461"
                           zFract="0.18967642"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.01633"
                           xFract="-0.00193483"
                           y3="6.33839"
                           yFract="0.75099408"
                           z3="4.19128"
                           zFract="0.18862646"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2360"
                           xFract="0.50189573"
                           y3="6.33135"
                           yFract="0.75015995"
                           z3="4.19389"
                           zFract="0.18874392"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10033"
                           xFract="0.24885427"
                           y3="0.01781"
                           yFract="0.00211019"
                           z3="4.18918"
                           zFract="0.18853195"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2407"
                           xFract="0.50245261"
                           y3="0.01419"
                           yFract="0.00168128"
                           z3="6.32203"
                           zFract="0.2845198"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10602"
                           xFract="0.24952844"
                           y3="4.20296"
                           yFract="0.49798104"
                           z3="4.18669"
                           zFract="0.18841989"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.34558"
                           xFract="0.51487915"
                           y3="6.31046"
                           yFract="0.74768483"
                           z3="8.40607"
                           zFract="0.37831098"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.22622"
                           xFract="0.50073697"
                           y3="2.10892"
                           yFract="0.24987204"
                           z3="4.19989"
                           zFract="0.18901395"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08652"
                           xFract="0.24721801"
                           y3="0.14759"
                           yFract="0.01748697"
                           z3="8.41513"
                           zFract="0.37871872"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33942"
                           xFract="0.75111611"
                           y3="6.33611"
                           yFract="0.75072393"
                           z3="6.32531"
                           zFract="0.28466742"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10131"
                           xFract="0.24897038"
                           y3="6.32253"
                           yFract="0.74911493"
                           z3="6.20956"
                           zFract="0.27945815"/>
                     <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="-0.00505"
                           xFract="-0.00059834"
                           y3="2.17392"
                           yFract="0.25757346"
                           z3="6.3579"
                           zFract="0.28613411"/>
                     <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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                     <bond atomRefs2="a36 a77" order="S"/>
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                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.08191"
                           xFract="0.2466718"
                           y3="6.30451"
                           yFract="0.74697986"
                           z3="9.59422"
                           zFract="0.43178308"/>
                     <atom elementType="Ni"
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                           x3="2.10245"
                           xFract="0.24910545"
                           y3="4.10801"
                           yFract="0.48673104"
                           z3="8.40478"
                           zFract="0.37825293"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01108"
                           xFract="0.0013128"
                           y3="4.20351"
                           yFract="0.49804621"
                           z3="6.34821"
                           zFract="0.28569802"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34127"
                           xFract="0.75133531"
                           y3="2.10512"
                           yFract="0.2494218"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.10353"
                           xFract="-0.01226659"
                           y3="6.32454"
                           yFract="0.74935308"
                           z3="8.39648"
                           zFract="0.37787939"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.03084"
                           xFract="-0.00365403"
                           y3="2.11176"
                           yFract="0.25020853"
                           z3="8.4336"
                           zFract="0.37954995"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2393"
                           xFract="0.50228673"
                           y3="2.13009"
                           yFract="0.25238033"
                           z3="8.42158"
                           zFract="0.379009"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35628"
                           xFract="0.75311374"
                           y3="0.06175"
                           yFract="0.00731635"
                           z3="8.41192"
                           zFract="0.37857426"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33831"
                           xFract="0.7509846"
                           y3="4.21211"
                           yFract="0.49906517"
                           z3="4.2672"
                           zFract="0.1920432"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35068"
                           xFract="0.75245024"
                           y3="4.15631"
                           yFract="0.49245379"
                           z3="8.37031"
                           zFract="0.37670162"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.0860"
                           xFract="0.2471564"
                           y3="2.12402"
                           yFract="0.25166114"
                           z3="6.31417"
                           zFract="0.28416607"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01949"
                           xFract="-0.00230924"
                           y3="2.10943"
                           yFract="0.24993246"
                           z3="4.22049"
                           zFract="0.18994104"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21761"
                           xFract="0.49971682"
                           y3="4.19535"
                           yFract="0.49707938"
                           z3="6.3593"
                           zFract="0.28619712"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01081"
                           xFract="-0.00128081"
                           y3="0.02146"
                           yFract="0.00254265"
                           z3="6.33942"
                           zFract="0.28530243"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3458"
                           xFract="0.75187204"
                           y3="0.02358"
                           yFract="0.00279384"
                           z3="4.21159"
                           zFract="0.1895405"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03812"
                           xFract="-0.00451659"
                           y3="6.33901"
                           yFract="0.75106754"
                           z3="4.17427"
                           zFract="0.18786094"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.25701"
                           xFract="0.50438507"
                           y3="6.32942"
                           yFract="0.74993128"
                           z3="4.18501"
                           zFract="0.18834428"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09634"
                           xFract="0.24838152"
                           y3="0.0430"
                           yFract="0.00509479"
                           z3="4.17785"
                           zFract="0.18802205"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23338"
                           xFract="0.50158531"
                           y3="0.01357"
                           yFract="0.00160782"
                           z3="6.34636"
                           zFract="0.28561476"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10336"
                           xFract="0.24921327"
                           y3="4.17899"
                           yFract="0.495141"
                           z3="4.16715"
                           zFract="0.1875405"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.33242"
                           xFract="0.51331991"
                           y3="6.31599"
                           yFract="0.74834005"
                           z3="8.40872"
                           zFract="0.37843024"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.22899"
                           xFract="0.50106517"
                           y3="2.1126"
                           yFract="0.25030806"
                           z3="4.19401"
                           zFract="0.18874932"/>
                     <atom elementType="Zn"
                           id="a37"
                           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="2.09207"
                           xFract="0.24787559"
                           y3="0.14078"
                           yFract="0.01668009"
                           z3="8.41851"
                           zFract="0.37887084"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34527"
                           xFract="0.75180924"
                           y3="6.34325"
                           yFract="0.75156991"
                           z3="6.30143"
                           zFract="0.28359271"/>
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                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10388"
                           xFract="0.24927488"
                           y3="6.33026"
                           yFract="0.75003081"
                           z3="6.20274"
                           zFract="0.27915122"/>
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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="-0.00952"
                           xFract="-0.00112796"
                           y3="2.22595"
                           yFract="0.26373815"
                           z3="6.38419"
                           zFract="0.28731728"/>
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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="2.09456"
                           xFract="0.24817062"
                           y3="0.00543"
                           yFract="0.00064336"
                           z3="6.34473"
                           zFract="0.2855414"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="-0.01106"
                           yFract="-0.00131043"
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                           zFract="0.19136769"/>
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                           xFract="0.00239573"
                           y3="-0.04456"
                           yFract="-0.00527962"
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                           zFract="0.38392349"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.11321"
                           yFract="0.25038033"
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                           xFract="0.25238626"
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                           yFract="0.25625948"
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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="0.49927014"
                           y3="2.10835"
                           yFract="0.2498045"
                           z3="6.38696"
                           zFract="0.28744194"/>
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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="0.75142536"
                           y3="0.01573"
                           yFract="0.00186374"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50037322"
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                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <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="2.07488"
                           xFract="0.24583886"
                           y3="6.29936"
                           yFract="0.74636967"
                           z3="9.66849"
                           zFract="0.43512556"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10324"
                           xFract="0.24919905"
                           y3="4.14241"
                           yFract="0.49080687"
                           z3="8.41536"
                           zFract="0.37872907"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00986"
                           xFract="0.00116825"
                           y3="4.21017"
                           yFract="0.49883531"
                           z3="6.35562"
                           zFract="0.2860315"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34098"
                           xFract="0.75130095"
                           y3="2.10876"
                           yFract="0.24985308"
                           z3="6.32499"
                           zFract="0.28465302"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.08659"
                           xFract="-0.01025948"
                           y3="6.32661"
                           yFract="0.74959834"
                           z3="8.39702"
                           zFract="0.37790369"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.03313"
                           xFract="-0.00392536"
                           y3="2.11084"
                           yFract="0.25009953"
                           z3="8.44015"
                           zFract="0.37984473"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23693"
                           xFract="0.50200592"
                           y3="2.13075"
                           yFract="0.25245853"
                           z3="8.43573"
                           zFract="0.37964581"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35632"
                           xFract="0.75311848"
                           y3="0.05915"
                           yFract="0.00700829"
                           z3="8.43928"
                           zFract="0.37980558"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34218"
                           xFract="0.75144313"
                           y3="4.20848"
                           yFract="0.49863507"
                           z3="4.2718"
                           zFract="0.19225023"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3530"
                           xFract="0.75272512"
                           y3="4.16128"
                           yFract="0.49304265"
                           z3="8.38169"
                           zFract="0.37721377"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.08243"
                           xFract="0.24673341"
                           y3="2.12592"
                           yFract="0.25188626"
                           z3="6.33445"
                           zFract="0.28507876"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03111"
                           xFract="-0.00368602"
                           y3="2.1086"
                           yFract="0.24983412"
                           z3="4.22618"
                           zFract="0.19019712"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21104"
                           xFract="0.49893839"
                           y3="4.19442"
                           yFract="0.49696919"
                           z3="6.36733"
                           zFract="0.28655851"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00747"
                           xFract="-0.00088507"
                           y3="0.02187"
                           yFract="0.00259123"
                           z3="6.35505"
                           zFract="0.28600585"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3502"
                           xFract="0.75239336"
                           y3="0.03824"
                           yFract="0.00453081"
                           z3="4.21257"
                           zFract="0.18958461"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03703"
                           xFract="-0.00438744"
                           y3="6.33781"
                           yFract="0.75092536"
                           z3="4.16968"
                           zFract="0.18765437"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.25728"
                           xFract="0.50441706"
                           y3="6.33065"
                           yFract="0.75007701"
                           z3="4.18072"
                           zFract="0.18815122"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09707"
                           xFract="0.24846801"
                           y3="0.04768"
                           yFract="0.00564929"
                           z3="4.1716"
                           zFract="0.18774077"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22816"
                           xFract="0.50096682"
                           y3="0.01342"
                           yFract="0.00159005"
                           z3="6.36296"
                           zFract="0.28636184"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10078"
                           xFract="0.24890758"
                           y3="4.1767"
                           yFract="0.49486967"
                           z3="4.16349"
                           zFract="0.18737579"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.32531"
                           xFract="0.51247749"
                           y3="6.31428"
                           yFract="0.74813744"
                           z3="8.42388"
                           zFract="0.37911251"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.23116"
                           xFract="0.50132227"
                           y3="2.11345"
                           yFract="0.25040877"
                           z3="4.19802"
                           zFract="0.18892979"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09461"
                           xFract="0.24817654"
                           y3="0.12924"
                           yFract="0.0153128"
                           z3="8.43439"
                           zFract="0.37958551"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34609"
                           xFract="0.7519064"
                           y3="6.34836"
                           yFract="0.75217536"
                           z3="6.30566"
                           zFract="0.28378308"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1028"
                           xFract="0.24914692"
                           y3="6.33362"
                           yFract="0.75042891"
                           z3="6.1881"
                           zFract="0.27849235"/>
                     <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="-0.01509"
                           xFract="-0.00178791"
                           y3="2.25428"
                           yFract="0.26709479"
                           z3="6.39792"
                           zFract="0.28793519"/>
                     <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="2.08036"
                           xFract="0.24648815"
                           y3="0.00139"
                           yFract="0.00016469"
                           z3="6.34417"
                           zFract="0.2855162"/>
                     <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="-0.01297"
                           xFract="-0.00153673"
                           y3="-0.01434"
                           yFract="-0.00169905"
                           z3="4.27072"
                           zFract="0.19220162"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02141"
                           xFract="0.00253673"
                           y3="-0.03608"
                           yFract="-0.00427488"
                           z3="8.54684"
                           zFract="0.38464626"/>
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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="0.25160071"
                           y3="2.1182"
                           yFract="0.25097156"
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                           xFract="0.25236019"
                           y3="2.15468"
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                           z3="8.44943"
                           zFract="0.38026238"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49961374"
                           y3="2.11538"
                           yFract="0.25063744"
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                           zFract="0.28775743"/>
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                           y3="0.0000"
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                           yFract="0.2500"
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                           yFract="0.2591564"
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                           yFract="0.25025948"
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                           xFract="0.0000"
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                           yFract="0.73118839"
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                           zFract="0.28764131"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="1.96804"
                           xFract="0.23318009"
                           y3="4.22479"
                           yFract="0.50056754"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00313744"
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                           xFract="0.2500"
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                           xFract="0.24957938"
                           y3="6.3289"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.13">
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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="4.21107"
                           yFract="0.49894194"
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                           xFract="0.7512891"
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                           yFract="0.24994431"
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                           yFract="0.74964929"
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                           yFract="0.2501019"
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                           yFract="0.7500"
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                           y3="2.13109"
                           yFract="0.25249882"
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="2.10979"
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                           xFract="0.2500"
                           y3="6.3300"
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                           z3="2.10979"
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                           xFract="0.0000"
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                           y3="0.05777"
                           yFract="0.00684479"
                           z3="8.44454"
                           zFract="0.3800423"/>
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                           xFract="0.75153436"
                           y3="4.20816"
                           yFract="0.49859716"
                           z3="4.27251"
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                           xFract="0.75277607"
                           y3="4.16306"
                           yFract="0.49325355"
                           z3="8.38444"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.5000"
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                           yFract="0.5000"
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                           xFract="0.24665284"
                           y3="2.12651"
                           yFract="0.25195616"
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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="0.7500"
                           z3="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.24979976"
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                           zFract="0.19025608"/>
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                           xFract="0.49879147"
                           y3="4.1944"
                           yFract="0.49696682"
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                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           y3="0.02187"
                           yFract="0.00259123"
                           z3="6.35834"
                           zFract="0.28615392"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.75249289"
                           y3="0.04089"
                           yFract="0.00484479"
                           z3="4.21298"
                           zFract="0.18960306"/>
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                           y3="6.33756"
                           yFract="0.75089573"
                           z3="4.16918"
                           zFract="0.18763186"/>
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                           y3="6.33101"
                           yFract="0.75011967"
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                           y3="0.04842"
                           yFract="0.00573697"
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                           y3="0.0134"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           x3="2.07015"
                           xFract="0.24527844"
                           y3="6.29575"
                           yFract="0.74594194"
                           z3="9.69441"
                           zFract="0.43629208"/>
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                           x3="2.10362"
                           xFract="0.24924408"
                           y3="4.16428"
                           yFract="0.4933981"
                           z3="8.4255"
                           zFract="0.37918542"/>
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                           x3="0.00806"
                           xFract="0.00095498"
                           y3="4.21378"
                           yFract="0.49926303"
                           z3="6.36205"
                           zFract="0.28632088"/>
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                           xFract="0.75125237"
                           y3="2.11184"
                           yFract="0.25021801"
                           z3="6.32349"
                           zFract="0.28458551"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.32832"
                           yFract="0.74980095"
                           z3="8.40041"
                           zFract="0.37805626"/>
                     <atom elementType="Ni"
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                           x3="-0.03195"
                           xFract="-0.00378555"
                           y3="2.11095"
                           yFract="0.25011256"
                           z3="8.44599"
                           zFract="0.38010756"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.50154147"
                           y3="2.13209"
                           yFract="0.2526173"
                           z3="8.44773"
                           zFract="0.38018587"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           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="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75311493"
                           y3="0.05366"
                           yFract="0.00635782"
                           z3="8.46032"
                           zFract="0.38075248"/>
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                           xFract="0.75180569"
                           y3="4.20722"
                           yFract="0.49848578"
                           z3="4.27466"
                           zFract="0.19237894"/>
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                           x3="6.35473"
                           xFract="0.75293009"
                           y3="4.16842"
                           yFract="0.49388863"
                           z3="8.39267"
                           zFract="0.37770792"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           z3="2.10979"
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                           xFract="0.24641232"
                           y3="2.12827"
                           yFract="0.25216469"
                           z3="6.35379"
                           zFract="0.28594914"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           yFract="0.2496955"
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                           zFract="0.19043204"/>
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                           xFract="0.49835071"
                           y3="4.19432"
                           yFract="0.49695735"
                           z3="6.37355"
                           zFract="0.28683843"/>
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           zFract="0.28659946"/>
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                           xFract="0.2500"
                           y3="2.1100"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.75279147"
                           y3="0.04885"
                           yFract="0.00578791"
                           z3="4.21422"
                           zFract="0.18965887"/>
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                           xFract="-0.00416232"
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                           yFract="0.75080806"
                           z3="4.1677"
                           zFract="0.18756526"/>
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                           y3="6.3321"
                           yFract="0.75024882"
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                           y3="0.05064"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.15">
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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="2.06305"
                           xFract="0.2444372"
                           y3="6.29035"
                           yFract="0.74530213"
                           z3="9.73329"
                           zFract="0.43804185"/>
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                           xFract="0.2493128"
                           y3="4.19708"
                           yFract="0.49728436"
                           z3="8.4407"
                           zFract="0.37986949"/>
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                           x3="0.00537"
                           xFract="0.00063626"
                           y3="4.21918"
                           yFract="0.49990284"
                           z3="6.3717"
                           zFract="0.28675518"/>
                     <atom elementType="Ni"
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                           x3="6.33995"
                           xFract="0.75117891"
                           y3="2.11646"
                           yFract="0.2507654"
                           z3="6.32123"
                           zFract="0.2844838"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00701659"
                           y3="6.33088"
                           yFract="0.75010427"
                           z3="8.40551"
                           zFract="0.37828578"/>
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                           xFract="-0.00357701"
                           y3="2.11112"
                           yFract="0.2501327"
                           z3="8.45474"
                           zFract="0.38050135"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22712"
                           xFract="0.5008436"
                           y3="2.13411"
                           yFract="0.25285664"
                           z3="8.46574"
                           zFract="0.3809964"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35626"
                           xFract="0.75311137"
                           y3="0.04543"
                           yFract="0.0053827"
                           z3="8.49189"
                           zFract="0.38217327"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34982"
                           xFract="0.75234834"
                           y3="4.20533"
                           yFract="0.49826185"
                           z3="4.27895"
                           zFract="0.19257201"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35733"
                           xFract="0.75323815"
                           y3="4.17913"
                           yFract="0.49515758"
                           z3="8.40913"
                           zFract="0.37844869"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07565"
                           xFract="0.24593009"
                           y3="2.13179"
                           yFract="0.25258175"
                           z3="6.3828"
                           zFract="0.28725473"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.05123"
                           xFract="-0.00606991"
                           y3="2.10569"
                           yFract="0.24948934"
                           z3="4.23922"
                           zFract="0.19078398"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19864"
                           xFract="0.49746919"
                           y3="4.19417"
                           yFract="0.49693957"
                           z3="6.38287"
                           zFract="0.28725788"/>
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                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00393"
                           xFract="-0.00046564"
                           y3="0.02191"
                           yFract="0.00259597"
                           z3="6.38802"
                           zFract="0.28748965"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35861"
                           xFract="0.75338981"
                           y3="0.06477"
                           yFract="0.00767417"
                           z3="4.2167"
                           zFract="0.18977048"/>
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                           id="a30"
                           x3="-0.03229"
                           xFract="-0.00382583"
                           y3="6.33533"
                           yFract="0.75063152"
                           z3="4.16473"
                           zFract="0.18743159"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.25568"
                           xFract="0.50422749"
                           y3="6.33427"
                           yFract="0.75050592"
                           z3="4.17477"
                           zFract="0.18788344"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09923"
                           xFract="0.24872393"
                           y3="0.05509"
                           yFract="0.00652725"
                           z3="4.16233"
                           zFract="0.18732358"/>
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                           id="a33"
                           x3="4.22028"
                           xFract="0.50003318"
                           y3="0.01319"
                           yFract="0.0015628"
                           z3="6.39246"
                           zFract="0.28768947"/>
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                           x3="2.09558"
                           xFract="0.24829147"
                           y3="4.17534"
                           yFract="0.49470853"
                           z3="4.16188"
                           zFract="0.18730333"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.31445"
                           xFract="0.51119076"
                           y3="6.30876"
                           yFract="0.74748341"
                           z3="8.45315"
                           zFract="0.38042979"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.23159"
                           xFract="0.50137322"
                           y3="2.11445"
                           yFract="0.25052725"
                           z3="4.20894"
                           zFract="0.18942124"/>
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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"
                           id="a38"
                           x3="2.0983"
                           xFract="0.24861374"
                           y3="0.10879"
                           yFract="0.01288981"
                           z3="8.46774"
                           zFract="0.38108641"/>
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                           id="a39"
                           x3="6.3466"
                           xFract="0.75196682"
                           y3="6.35793"
                           yFract="0.75330924"
                           z3="6.32023"
                           zFract="0.28443879"/>
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                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10088"
                           xFract="0.24891943"
                           y3="6.33926"
                           yFract="0.75109716"
                           z3="6.1581"
                           zFract="0.27714221"/>
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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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                           x3="-0.02597"
                           xFract="-0.00307701"
                           y3="2.30365"
                           yFract="0.27294431"
                           z3="6.42108"
                           zFract="0.2889775"/>
                     <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="2.05318"
                           xFract="0.24326777"
                           y3="-0.0100"
                           yFract="-0.00118483"
                           z3="6.34896"
                           zFract="0.28573177"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00329739"
                           y3="-0.01977"
                           yFract="-0.00234242"
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                     <bond atomRefs2="a27 a64" order="S"/>
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                     <bond atomRefs2="a28 a46" order="S"/>
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                     <bond atomRefs2="a31 a80" order="S"/>
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                     <bond atomRefs2="a33 a55" order="S"/>
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                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
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                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <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="2.06682"
                           xFract="0.24488389"
                           y3="6.29352"
                           yFract="0.74567773"
                           z3="9.71671"
                           zFract="0.43729568"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10369"
                           xFract="0.24925237"
                           y3="4.17418"
                           yFract="0.49457109"
                           z3="8.43259"
                           zFract="0.3795045"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00731"
                           xFract="0.00086611"
                           y3="4.21445"
                           yFract="0.49934242"
                           z3="6.36654"
                           zFract="0.28652295"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34021"
                           xFract="0.75120972"
                           y3="2.11384"
                           yFract="0.25045498"
                           z3="6.32474"
                           zFract="0.28464176"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.07037"
                           xFract="-0.00833768"
                           y3="6.32939"
                           yFract="0.74992773"
                           z3="8.40416"
                           zFract="0.37822502"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.03012"
                           xFract="-0.00356872"
                           y3="2.11169"
                           yFract="0.25020024"
                           z3="8.45032"
                           zFract="0.38030243"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23021"
                           xFract="0.50120972"
                           y3="2.13346"
                           yFract="0.25277962"
                           z3="8.45563"
                           zFract="0.3805414"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35632"
                           xFract="0.75311848"
                           y3="0.04919"
                           yFract="0.0058282"
                           z3="8.47275"
                           zFract="0.38131188"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34721"
                           xFract="0.7520391"
                           y3="4.20775"
                           yFract="0.49854858"
                           z3="4.2763"
                           zFract="0.19245275"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35608"
                           xFract="0.75309005"
                           y3="4.1735"
                           yFract="0.49449052"
                           z3="8.40005"
                           zFract="0.37804005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07789"
                           xFract="0.2461955"
                           y3="2.13051"
                           yFract="0.25243009"
                           z3="6.36646"
                           zFract="0.28651935"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04323"
                           xFract="-0.00512204"
                           y3="2.10635"
                           yFract="0.24956754"
                           z3="4.23522"
                           zFract="0.19060396"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20305"
                           xFract="0.49799171"
                           y3="4.19453"
                           yFract="0.49698223"
                           z3="6.3776"
                           zFract="0.2870207"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00601"
                           xFract="-0.00071209"
                           y3="0.02175"
                           yFract="0.00257701"
                           z3="6.37736"
                           zFract="0.2870099"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3558"
                           xFract="0.75305687"
                           y3="0.05474"
                           yFract="0.00648578"
                           z3="4.21592"
                           zFract="0.18973537"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03418"
                           xFract="-0.00404976"
                           y3="6.33625"
                           yFract="0.75074052"
                           z3="4.16729"
                           zFract="0.1875468"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.25656"
                           xFract="0.50433175"
                           y3="6.33329"
                           yFract="0.75038981"
                           z3="4.17749"
                           zFract="0.18800585"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09846"
                           xFract="0.2486327"
                           y3="0.05302"
                           yFract="0.00628199"
                           z3="4.16635"
                           zFract="0.1875045"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2237"
                           xFract="0.50043839"
                           y3="0.01334"
                           yFract="0.00158057"
                           z3="6.38176"
                           zFract="0.28720792"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09732"
                           xFract="0.24849763"
                           y3="4.17572"
                           yFract="0.49475355"
                           z3="4.16356"
                           zFract="0.18737894"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.31836"
                           xFract="0.51165403"
                           y3="6.31029"
                           yFract="0.74766469"
                           z3="8.44267"
                           zFract="0.37995815"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.23017"
                           xFract="0.50120498"
                           y3="2.11405"
                           yFract="0.25047986"
                           z3="4.20581"
                           zFract="0.18928038"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09682"
                           xFract="0.24843839"
                           y3="0.11628"
                           yFract="0.01377725"
                           z3="8.45676"
                           zFract="0.38059226"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34634"
                           xFract="0.75193602"
                           y3="6.35453"
                           yFract="0.7529064"
                           z3="6.31592"
                           zFract="0.28424482"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10173"
                           xFract="0.24902014"
                           y3="6.33721"
                           yFract="0.75085427"
                           z3="6.16903"
                           zFract="0.27763411"/>
                     <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="-0.02218"
                           xFract="-0.00262796"
                           y3="2.28527"
                           yFract="0.27076659"
                           z3="6.41244"
                           zFract="0.28858866"/>
                     <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="2.06262"
                           xFract="0.24438626"
                           y3="-0.00667"
                           yFract="-0.00079028"
                           z3="6.34927"
                           zFract="0.28574572"/>
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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="-0.00267891"
                           y3="-0.01773"
                           yFract="-0.00210071"
                           z3="4.29692"
                           zFract="0.19338074"/>
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                           xFract="0.00292062"
                           y3="-0.0256"
                           yFract="-0.00303318"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1208"
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                           yFract="0.25437322"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.25161493"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00097275"
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                           yFract="0.0000"
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                           xFract="0.49773341"
                           y3="-0.02654"
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                           zFract="0.38523897"/>
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                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.74753555"
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                           yFract="0.26045142"
                           z3="4.23161"
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                           xFract="0.74945498"
                           y3="2.10792"
                           yFract="0.24975355"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.05614"
                           xFract="0.24361848"
                           y3="6.28811"
                           yFract="0.74503673"
                           z3="9.81189"
                           zFract="0.44157921"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10278"
                           xFract="0.24914455"
                           y3="4.17432"
                           yFract="0.49458768"
                           z3="8.45519"
                           zFract="0.3805216"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00788"
                           xFract="0.00093365"
                           y3="4.20584"
                           yFract="0.49832227"
                           z3="6.38075"
                           zFract="0.28716247"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33862"
                           xFract="0.75102133"
                           y3="2.1193"
                           yFract="0.2511019"
                           z3="6.34217"
                           zFract="0.28542619"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.06753"
                           xFract="-0.00800118"
                           y3="6.33205"
                           yFract="0.75024289"
                           z3="8.42406"
                           zFract="0.37912061"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01845"
                           xFract="-0.00218602"
                           y3="2.11795"
                           yFract="0.25094194"
                           z3="8.46556"
                           zFract="0.3809883"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22096"
                           xFract="0.50011374"
                           y3="2.14025"
                           yFract="0.25358412"
                           z3="8.47785"
                           zFract="0.3815414"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35663"
                           xFract="0.75315521"
                           y3="0.03128"
                           yFract="0.00370616"
                           z3="8.49887"
                           zFract="0.3824874"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35255"
                           xFract="0.7526718"
                           y3="4.21764"
                           yFract="0.49972038"
                           z3="4.27947"
                           zFract="0.19259541"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36118"
                           xFract="0.75369431"
                           y3="4.19021"
                           yFract="0.49647038"
                           z3="8.42178"
                           zFract="0.379018"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07251"
                           xFract="0.24555806"
                           y3="2.14106"
                           yFract="0.25368009"
                           z3="6.40176"
                           zFract="0.28810801"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0471"
                           xFract="-0.00558057"
                           y3="2.10131"
                           yFract="0.24897038"
                           z3="4.2484"
                           zFract="0.19119712"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19604"
                           xFract="0.49716114"
                           y3="4.19684"
                           yFract="0.49725592"
                           z3="6.38879"
                           zFract="0.2875243"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01134"
                           xFract="-0.0013436"
                           y3="0.02049"
                           yFract="0.00242773"
                           z3="6.4058"
                           zFract="0.28828983"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.36224"
                           xFract="0.75381991"
                           y3="0.06454"
                           yFract="0.00764692"
                           z3="4.2245"
                           zFract="0.19012151"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03331"
                           xFract="-0.00394668"
                           y3="6.33523"
                           yFract="0.75061967"
                           z3="4.1717"
                           zFract="0.18774527"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.25845"
                           xFract="0.50455569"
                           y3="6.33817"
                           yFract="0.75096801"
                           z3="4.17957"
                           zFract="0.18809946"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09974"
                           xFract="0.24878436"
                           y3="0.06238"
                           yFract="0.007391"
                           z3="4.16755"
                           zFract="0.18755851"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22471"
                           xFract="0.50055806"
                           y3="0.01384"
                           yFract="0.00163981"
                           z3="6.39674"
                           zFract="0.28788209"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09341"
                           xFract="0.24803436"
                           y3="4.17407"
                           yFract="0.49455806"
                           z3="4.17261"
                           zFract="0.18778623"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.3126"
                           xFract="0.51097156"
                           y3="6.30323"
                           yFract="0.7468282"
                           z3="8.45876"
                           zFract="0.38068227"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21903"
                           xFract="0.49988507"
                           y3="2.11418"
                           yFract="0.25049526"
                           z3="4.21882"
                           zFract="0.18986589"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09738"
                           xFract="0.24850474"
                           y3="0.1066"
                           yFract="0.01263033"
                           z3="8.48369"
                           zFract="0.38180423"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34587"
                           xFract="0.75188033"
                           y3="6.36003"
                           yFract="0.75355806"
                           z3="6.33205"
                           zFract="0.28497075"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10211"
                           xFract="0.24906517"
                           y3="6.34008"
                           yFract="0.75119431"
                           z3="6.15423"
                           zFract="0.27696805"/>
                     <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="-0.0291"
                           xFract="-0.00344787"
                           y3="2.3061"
                           yFract="0.2732346"
                           z3="6.42208"
                           zFract="0.2890225"/>
                     <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="2.04513"
                           xFract="0.24231398"
                           y3="-0.01967"
                           yFract="-0.00233057"
                           z3="6.37015"
                           zFract="0.28668542"/>
                     <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="-0.0316"
                           xFract="-0.00374408"
                           y3="-0.01982"
                           yFract="-0.00234834"
                           z3="4.33116"
                           zFract="0.19492169"/>
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                           id="a48"
                           x3="0.03088"
                           xFract="0.00365877"
                           y3="-0.02028"
                           yFract="-0.00240284"
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                           zFract="0.38620747"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.252359"
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                           zFract="0.28899775"/>
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.20">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.24338152"
                           y3="6.28688"
                           yFract="0.744891"
                           z3="9.82538"
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                           xFract="0.24901896"
                           y3="4.17074"
                           yFract="0.49416351"
                           z3="8.46124"
                           zFract="0.38079388"/>
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                           x3="0.00875"
                           xFract="0.00103673"
                           y3="4.20732"
                           yFract="0.49849763"
                           z3="6.38443"
                           zFract="0.28732808"/>
                     <atom elementType="Ni"
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                           x3="6.33776"
                           xFract="0.75091943"
                           y3="2.12021"
                           yFract="0.25120972"
                           z3="6.34939"
                           zFract="0.28575113"/>
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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="-0.0672"
                           xFract="-0.00796209"
                           y3="6.33177"
                           yFract="0.75020972"
                           z3="8.42992"
                           zFract="0.37938434"/>
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                           xFract="-0.0020154"
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                           yFract="0.25117773"
                           z3="8.47028"
                           zFract="0.38120072"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.50013744"
                           y3="2.14161"
                           yFract="0.25374526"
                           z3="8.48227"
                           zFract="0.38174032"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3566"
                           xFract="0.75315166"
                           y3="0.02918"
                           yFract="0.00345735"
                           z3="8.50154"
                           zFract="0.38260756"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3533"
                           xFract="0.75276066"
                           y3="4.21966"
                           yFract="0.49995972"
                           z3="4.28057"
                           zFract="0.19264491"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36295"
                           xFract="0.75390403"
                           y3="4.19147"
                           yFract="0.49661967"
                           z3="8.42547"
                           zFract="0.37918407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.0718"
                           xFract="0.24547393"
                           y3="2.14286"
                           yFract="0.25389336"
                           z3="6.40455"
                           zFract="0.28823357"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.04651"
                           xFract="-0.00551066"
                           y3="2.09964"
                           yFract="0.24877251"
                           z3="4.25117"
                           zFract="0.19132178"/>
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                           id="a24"
                           x3="4.19561"
                           xFract="0.49711019"
                           y3="4.19762"
                           yFract="0.49734834"
                           z3="6.39117"
                           zFract="0.28763141"/>
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                           id="a25"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01264"
                           xFract="-0.00149763"
                           y3="0.01965"
                           yFract="0.0023282"
                           z3="6.41261"
                           zFract="0.28859631"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.36365"
                           xFract="0.75398697"
                           y3="0.06506"
                           yFract="0.00770853"
                           z3="4.22761"
                           zFract="0.19026148"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03408"
                           xFract="-0.00403791"
                           y3="6.33546"
                           yFract="0.75064692"
                           z3="4.17395"
                           zFract="0.18784653"/>
                     <atom elementType="Zn"
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                           x3="4.25966"
                           xFract="0.50469905"
                           y3="6.33971"
                           yFract="0.75115047"
                           z3="4.18144"
                           zFract="0.18818362"/>
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                           x3="2.09939"
                           xFract="0.24874289"
                           y3="0.06456"
                           yFract="0.00764929"
                           z3="4.16974"
                           zFract="0.18765707"/>
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                           xFract="0.50068365"
                           y3="0.01413"
                           yFract="0.00167417"
                           z3="6.39953"
                           zFract="0.28800765"/>
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                           xFract="0.24793839"
                           y3="4.17309"
                           yFract="0.49444194"
                           z3="4.17519"
                           zFract="0.18790234"/>
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                           xFract="0.51061137"
                           y3="6.30224"
                           yFract="0.7467109"
                           z3="8.46196"
                           zFract="0.38082628"/>
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                           xFract="0.49956635"
                           y3="2.11433"
                           yFract="0.25051303"
                           z3="4.22192"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.10455"
                           yFract="0.01238744"
                           z3="8.48947"
                           zFract="0.38206436"/>
                     <atom elementType="Zn"
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                           xFract="0.75190877"
                           y3="6.36045"
                           yFract="0.75360782"
                           z3="6.33483"
                           zFract="0.28509586"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10189"
                           xFract="0.2490391"
                           y3="6.34088"
                           yFract="0.7512891"
                           z3="6.15528"
                           zFract="0.2770153"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
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                     <bond atomRefs2="a38 a48" order="S"/>
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                     <bond atomRefs2="a39 a80" order="S"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <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="2.04998"
                           xFract="0.24288863"
                           y3="6.28435"
                           yFract="0.74459123"
                           z3="9.85634"
                           zFract="0.44357966"/>
                     <atom elementType="Ni"
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                           x3="2.0995"
                           xFract="0.24875592"
                           y3="4.16353"
                           yFract="0.49330924"
                           z3="8.4736"
                           zFract="0.38135014"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01048"
                           xFract="0.00124171"
                           y3="4.21047"
                           yFract="0.49887085"
                           z3="6.39188"
                           zFract="0.28766337"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33601"
                           xFract="0.75071209"
                           y3="2.12196"
                           yFract="0.25141706"
                           z3="6.36402"
                           zFract="0.28640954"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.06638"
                           xFract="-0.00786493"
                           y3="6.33103"
                           yFract="0.75012204"
                           z3="8.44187"
                           zFract="0.37992214"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01437"
                           xFract="-0.00170261"
                           y3="2.12392"
                           yFract="0.25164929"
                           z3="8.47986"
                           zFract="0.38163186"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22186"
                           xFract="0.50022038"
                           y3="2.1442"
                           yFract="0.25405213"
                           z3="8.49102"
                           zFract="0.38213411"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35651"
                           xFract="0.753141"
                           y3="0.02535"
                           yFract="0.00300355"
                           z3="8.50651"
                           zFract="0.38283123"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3547"
                           xFract="0.75292654"
                           y3="4.22347"
                           yFract="0.50041114"
                           z3="4.28289"
                           zFract="0.19274932"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36654"
                           xFract="0.75432938"
                           y3="4.19365"
                           yFract="0.49687796"
                           z3="8.43269"
                           zFract="0.379509"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07047"
                           xFract="0.24531635"
                           y3="2.14621"
                           yFract="0.25429028"
                           z3="6.40955"
                           zFract="0.2884586"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04526"
                           xFract="-0.00536256"
                           y3="2.09625"
                           yFract="0.24837085"
                           z3="4.25663"
                           zFract="0.19156751"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19496"
                           xFract="0.49703318"
                           y3="4.19919"
                           yFract="0.49753436"
                           z3="6.39592"
                           zFract="0.28784518"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01514"
                           xFract="-0.00179384"
                           y3="0.01791"
                           yFract="0.00212204"
                           z3="6.42627"
                           zFract="0.28921107"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.36645"
                           xFract="0.75431872"
                           y3="0.06596"
                           yFract="0.00781517"
                           z3="4.2340"
                           zFract="0.19054905"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03567"
                           xFract="-0.0042263"
                           y3="6.33601"
                           yFract="0.75071209"
                           z3="4.17851"
                           zFract="0.18805176"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.26205"
                           xFract="0.50498223"
                           y3="6.34285"
                           yFract="0.75152251"
                           z3="4.18534"
                           zFract="0.18835914"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09858"
                           xFract="0.24864692"
                           y3="0.06874"
                           yFract="0.00814455"
                           z3="4.17435"
                           zFract="0.18786454"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22794"
                           xFract="0.50094076"
                           y3="0.01473"
                           yFract="0.00174526"
                           z3="6.40511"
                           zFract="0.28825878"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09099"
                           xFract="0.24774763"
                           y3="4.1711"
                           yFract="0.49420616"
                           z3="4.18032"
                           zFract="0.18813321"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.30321"
                           xFract="0.509859"
                           y3="6.30041"
                           yFract="0.74649408"
                           z3="8.46848"
                           zFract="0.38111971"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21116"
                           xFract="0.49895261"
                           y3="2.11462"
                           yFract="0.25054739"
                           z3="4.22809"
                           zFract="0.19028308"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09878"
                           xFract="0.24867062"
                           y3="0.10045"
                           yFract="0.01190166"
                           z3="8.50101"
                           zFract="0.38258371"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34657"
                           xFract="0.75196327"
                           y3="6.3612"
                           yFract="0.75369668"
                           z3="6.34029"
                           zFract="0.28534158"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10139"
                           xFract="0.24897986"
                           y3="6.34247"
                           yFract="0.75147749"
                           z3="6.15789"
                           zFract="0.27713276"/>
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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="-0.03053"
                           xFract="-0.0036173"
                           y3="2.30208"
                           yFract="0.27275829"
                           z3="6.42763"
                           zFract="0.28927228"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.03668"
                           xFract="0.2413128"
                           y3="-0.02378"
                           yFract="-0.00281754"
                           z3="6.39412"
                           zFract="0.28776418"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.0042737"
                           y3="-0.02023"
                           yFract="-0.00239692"
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                     <atom elementType="O"
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                           xFract="0.00409242"
                           y3="-0.02158"
                           yFract="-0.00255687"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24935782"
                           z3="4.39339"
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                           xFract="0.25269787"
                           y3="2.15898"
                           yFract="0.25580332"
                           z3="8.45408"
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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="0.50152251"
                           y3="2.13114"
                           yFract="0.25250474"
                           z3="6.43753"
                           zFract="0.28971782"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.75651066"
                           y3="0.00842"
                           yFract="0.00099763"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <atom elementType="O"
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                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.04021"
                           xFract="0.24173104"
                           y3="6.27872"
                           yFract="0.74392417"
                           z3="9.94774"
                           zFract="0.44769307"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09419"
                           xFract="0.24812678"
                           y3="4.14833"
                           yFract="0.49150829"
                           z3="8.5009"
                           zFract="0.38257876"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01398"
                           xFract="0.0016564"
                           y3="4.2184"
                           yFract="0.49981043"
                           z3="6.40778"
                           zFract="0.28837894"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33229"
                           xFract="0.75027133"
                           y3="2.12509"
                           yFract="0.25178791"
                           z3="6.3954"
                           zFract="0.28782178"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.06358"
                           xFract="-0.00753318"
                           y3="6.32842"
                           yFract="0.7498128"
                           z3="8.46809"
                           zFract="0.38110216"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01074"
                           xFract="-0.00127251"
                           y3="2.13217"
                           yFract="0.25262678"
                           z3="8.50061"
                           zFract="0.38256571"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22539"
                           xFract="0.50063863"
                           y3="2.14878"
                           yFract="0.25459479"
                           z3="8.5082"
                           zFract="0.38290729"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3562"
                           xFract="0.75310427"
                           y3="0.02006"
                           yFract="0.00237678"
                           z3="8.51433"
                           zFract="0.38318317"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3569"
                           xFract="0.7531872"
                           y3="4.22971"
                           yFract="0.50115047"
                           z3="4.28847"
                           zFract="0.19300045"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37417"
                           xFract="0.75523341"
                           y3="4.19568"
                           yFract="0.49711848"
                           z3="8.44635"
                           zFract="0.38012376"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.06834"
                           xFract="0.24506398"
                           y3="2.1514"
                           yFract="0.25490521"
                           z3="6.41586"
                           zFract="0.28874257"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04237"
                           xFract="-0.00502014"
                           y3="2.08893"
                           yFract="0.24750355"
                           z3="4.26724"
                           zFract="0.192045"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19505"
                           xFract="0.49704384"
                           y3="4.20249"
                           yFract="0.49792536"
                           z3="6.4056"
                           zFract="0.28828083"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01949"
                           xFract="-0.00230924"
                           y3="0.01399"
                           yFract="0.00165758"
                           z3="6.45466"
                           zFract="0.29048875"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.37198"
                           xFract="0.75497393"
                           y3="0.06695"
                           yFract="0.00793246"
                           z3="4.2482"
                           zFract="0.19118812"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03922"
                           xFract="-0.00464692"
                           y3="6.33781"
                           yFract="0.75092536"
                           z3="4.18828"
                           zFract="0.18849145"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.26688"
                           xFract="0.5055545"
                           y3="6.3497"
                           yFract="0.75233412"
                           z3="4.19437"
                           zFract="0.18876553"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09612"
                           xFract="0.24835545"
                           y3="0.07616"
                           yFract="0.0090237"
                           z3="4.18523"
                           zFract="0.18835419"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23284"
                           xFract="0.50152133"
                           y3="0.01612"
                           yFract="0.00190995"
                           z3="6.41664"
                           zFract="0.28877768"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08773"
                           xFract="0.24736137"
                           y3="4.16688"
                           yFract="0.49370616"
                           z3="4.19051"
                           zFract="0.18859181"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.28832"
                           xFract="0.50809479"
                           y3="6.29763"
                           yFract="0.74616469"
                           z3="8.48263"
                           zFract="0.38175653"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2018"
                           xFract="0.4978436"
                           y3="2.11523"
                           yFract="0.25061967"
                           z3="4.24045"
                           zFract="0.19083933"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1011"
                           xFract="0.2489455"
                           y3="0.09205"
                           yFract="0.0109064"
                           z3="8.5247"
                           zFract="0.38364986"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34747"
                           xFract="0.75206991"
                           y3="6.36204"
                           yFract="0.75379621"
                           z3="6.35083"
                           zFract="0.28581593"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09998"
                           xFract="0.2488128"
                           y3="6.34577"
                           yFract="0.75186848"
                           z3="6.16677"
                           zFract="0.2775324"/>
                     <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="-0.03129"
                           xFract="-0.00370735"
                           y3="2.29225"
                           yFract="0.2715936"
                           z3="6.43584"
                           zFract="0.28964176"/>
                     <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="2.0267"
                           xFract="0.24013033"
                           y3="-0.02766"
                           yFract="-0.00327725"
                           z3="6.42937"
                           zFract="0.28935059"/>
                     <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="-0.04138"
                           xFract="-0.00490284"
                           y3="-0.02059"
                           yFract="-0.00243957"
                           z3="4.39193"
                           zFract="0.19765662"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03892"
                           xFract="0.00461137"
                           y3="-0.02445"
                           yFract="-0.00289692"
                           z3="8.60898"
                           zFract="0.38744284"/>
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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="0.25158649"
                           y3="2.09291"
                           yFract="0.24797512"
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                           zFract="0.19874932"/>
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                           xFract="0.25303555"
                           y3="2.16801"
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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="0.50186374"
                           y3="2.13203"
                           yFract="0.25261019"
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                           zFract="0.29073897"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.25">
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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="0.24150237"
                           y3="6.27761"
                           yFract="0.74379265"
                           z3="9.9658"
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                           xFract="0.24800237"
                           y3="4.14533"
                           yFract="0.49115284"
                           z3="8.5063"
                           zFract="0.38282178"/>
                     <atom elementType="Ni"
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                           x3="0.01467"
                           xFract="0.00173815"
                           y3="4.21997"
                           yFract="0.49999645"
                           z3="6.41092"
                           zFract="0.28852025"/>
                     <atom elementType="Ni"
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                           x3="6.33155"
                           xFract="0.75018365"
                           y3="2.12571"
                           yFract="0.25186137"
                           z3="6.40161"
                           zFract="0.28810126"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="-0.06303"
                           xFract="-0.00746801"
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                           yFract="0.74975118"
                           z3="8.47327"
                           zFract="0.38133528"/>
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                           x3="-0.01002"
                           xFract="-0.0011872"
                           y3="2.1338"
                           yFract="0.25281991"
                           z3="8.50471"
                           zFract="0.38275023"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22609"
                           xFract="0.50072156"
                           y3="2.14969"
                           yFract="0.25470261"
                           z3="8.51159"
                           zFract="0.38305986"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35614"
                           xFract="0.75309716"
                           y3="0.01902"
                           yFract="0.00225355"
                           z3="8.51587"
                           zFract="0.38325248"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35733"
                           xFract="0.75323815"
                           y3="4.23095"
                           yFract="0.50129739"
                           z3="4.28957"
                           zFract="0.19304995"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37568"
                           xFract="0.75541232"
                           y3="4.19609"
                           yFract="0.49716706"
                           z3="8.44905"
                           zFract="0.38024527"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.06792"
                           xFract="0.24501422"
                           y3="2.15243"
                           yFract="0.25502725"
                           z3="6.41711"
                           zFract="0.28879883"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           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="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.0418"
                           xFract="-0.00495261"
                           y3="2.08749"
                           yFract="0.24733294"
                           z3="4.26934"
                           zFract="0.19213951"/>
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                           id="a24"
                           x3="4.19507"
                           xFract="0.49704621"
                           y3="4.20314"
                           yFract="0.49800237"
                           z3="6.40751"
                           zFract="0.28836679"/>
                     <atom elementType="Cu"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00240995"
                           y3="0.01322"
                           yFract="0.00156635"
                           z3="6.46027"
                           zFract="0.29074122"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="6.37308"
                           xFract="0.75510427"
                           y3="0.06715"
                           yFract="0.00795616"
                           z3="4.2510"
                           zFract="0.19131413"/>
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                           id="a30"
                           x3="-0.03993"
                           xFract="-0.00473104"
                           y3="6.33816"
                           yFract="0.75096682"
                           z3="4.19021"
                           zFract="0.18857831"/>
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                           x3="4.26784"
                           xFract="0.50566825"
                           y3="6.35106"
                           yFract="0.75249526"
                           z3="4.19615"
                           zFract="0.18884563"/>
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                           x3="2.09564"
                           xFract="0.24829858"
                           y3="0.07762"
                           yFract="0.00919668"
                           z3="4.18739"
                           zFract="0.1884514"/>
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                           xFract="0.50163626"
                           y3="0.01639"
                           yFract="0.00194194"
                           z3="6.41892"
                           zFract="0.28888029"/>
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                           xFract="0.24728555"
                           y3="4.16605"
                           yFract="0.49360782"
                           z3="4.19252"
                           zFract="0.18868227"/>
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                           xFract="0.50774645"
                           y3="6.29708"
                           yFract="0.74609953"
                           z3="8.48543"
                           zFract="0.38188254"/>
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                           xFract="0.49762441"
                           y3="2.11535"
                           yFract="0.25063389"
                           z3="4.2429"
                           zFract="0.19094959"/>
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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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                           xFract="0.2490"
                           y3="0.09039"
                           yFract="0.01070972"
                           z3="8.52938"
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                           xFract="0.75209123"
                           y3="6.36221"
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                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
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                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
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                     <bond atomRefs2="a39 a75" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
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                     <bond atomRefs2="a41 a63" order="S"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <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="2.03773"
                           xFract="0.2414372"
                           y3="6.27702"
                           yFract="0.74372275"
                           z3="9.98334"
                           zFract="0.44929523"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09311"
                           xFract="0.24799882"
                           y3="4.15118"
                           yFract="0.49184597"
                           z3="8.50953"
                           zFract="0.38296715"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01296"
                           xFract="0.00153555"
                           y3="4.21596"
                           yFract="0.49952133"
                           z3="6.41177"
                           zFract="0.28855851"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33234"
                           xFract="0.75027725"
                           y3="2.12492"
                           yFract="0.25176777"
                           z3="6.39888"
                           zFract="0.2879784"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.05994"
                           xFract="-0.0071019"
                           y3="6.32664"
                           yFract="0.7496019"
                           z3="8.47566"
                           zFract="0.38144284"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01201"
                           xFract="-0.00142299"
                           y3="2.13271"
                           yFract="0.25269076"
                           z3="8.50504"
                           zFract="0.38276508"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22661"
                           xFract="0.50078318"
                           y3="2.14798"
                           yFract="0.2545"
                           z3="8.51081"
                           zFract="0.38302475"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35586"
                           xFract="0.75306398"
                           y3="0.02214"
                           yFract="0.00262322"
                           z3="8.51645"
                           zFract="0.38327858"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35613"
                           xFract="0.75309597"
                           y3="4.22697"
                           yFract="0.50082583"
                           z3="4.29133"
                           zFract="0.19312916"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37498"
                           xFract="0.75532938"
                           y3="4.19477"
                           yFract="0.49701066"
                           z3="8.44858"
                           zFract="0.38022412"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.06857"
                           xFract="0.24509123"
                           y3="2.14834"
                           yFract="0.25454265"
                           z3="6.41854"
                           zFract="0.28886319"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04411"
                           xFract="-0.0052263"
                           y3="2.08766"
                           yFract="0.24735308"
                           z3="4.26808"
                           zFract="0.19208281"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19687"
                           xFract="0.49725948"
                           y3="4.20301"
                           yFract="0.49798697"
                           z3="6.40772"
                           zFract="0.28837624"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01759"
                           xFract="-0.00208412"
                           y3="0.01347"
                           yFract="0.00159597"
                           z3="6.4609"
                           zFract="0.29076958"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.37238"
                           xFract="0.75502133"
                           y3="0.06818"
                           yFract="0.0080782"
                           z3="4.25182"
                           zFract="0.19135104"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03848"
                           xFract="-0.00455924"
                           y3="6.33928"
                           yFract="0.75109953"
                           z3="4.1888"
                           zFract="0.18851485"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.26544"
                           xFract="0.50538389"
                           y3="6.35144"
                           yFract="0.75254028"
                           z3="4.19613"
                           zFract="0.18884473"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09459"
                           xFract="0.24817417"
                           y3="0.07349"
                           yFract="0.00870735"
                           z3="4.18752"
                           zFract="0.18845725"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23342"
                           xFract="0.50159005"
                           y3="0.0163"
                           yFract="0.00193128"
                           z3="6.42089"
                           zFract="0.28896895"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08703"
                           xFract="0.24727844"
                           y3="4.16706"
                           yFract="0.49372749"
                           z3="4.19039"
                           zFract="0.18858641"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.28436"
                           xFract="0.50762559"
                           y3="6.29878"
                           yFract="0.74630095"
                           z3="8.48912"
                           zFract="0.3820486"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.20445"
                           xFract="0.49815758"
                           y3="2.11494"
                           yFract="0.25058531"
                           z3="4.24155"
                           zFract="0.19088884"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10187"
                           xFract="0.24903673"
                           y3="0.09081"
                           yFract="0.01075948"
                           z3="8.53003"
                           zFract="0.38388974"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34657"
                           xFract="0.75196327"
                           y3="6.36221"
                           yFract="0.75381635"
                           z3="6.35359"
                           zFract="0.28594014"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09918"
                           xFract="0.24871801"
                           y3="6.34619"
                           yFract="0.75191825"
                           z3="6.1699"
                           zFract="0.27767327"/>
                     <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="-0.0306"
                           xFract="-0.00362559"
                           y3="2.29157"
                           yFract="0.27151303"
                           z3="6.44028"
                           zFract="0.28984158"/>
                     <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="2.02712"
                           xFract="0.24018009"
                           y3="-0.02711"
                           yFract="-0.00321209"
                           z3="6.43598"
                           zFract="0.28964806"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.0048673"
                           y3="-0.02129"
                           yFract="-0.00252251"
                           z3="4.39866"
                           zFract="0.1979595"/>
                     <atom elementType="O"
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                           xFract="0.00453436"
                           y3="-0.02459"
                           yFract="-0.00291351"
                           z3="8.61264"
                           zFract="0.38760756"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25169076"
                           y3="2.09375"
                           yFract="0.24807464"
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                           zFract="0.19894149"/>
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                           xFract="0.25313033"
                           y3="2.1651"
                           yFract="0.25652844"
                           z3="8.47714"
                           zFract="0.38150945"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.23458"
                           xFract="0.50172749"
                           y3="2.13222"
                           yFract="0.2526327"
                           z3="6.46402"
                           zFract="0.29090999"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.75747986"
                           y3="0.01427"
                           yFract="0.00169076"
                           z3="6.49117"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50783294"
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                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.03837"
                           xFract="0.24151303"
                           y3="6.27701"
                           yFract="0.74372156"
                           z3="9.97947"
                           zFract="0.44912106"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09304"
                           xFract="0.24799052"
                           y3="4.15337"
                           yFract="0.49210545"
                           z3="8.51112"
                           zFract="0.3830387"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01254"
                           xFract="0.00148578"
                           y3="4.21487"
                           yFract="0.49939218"
                           z3="6.41236"
                           zFract="0.28858506"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33265"
                           xFract="0.75031398"
                           y3="2.12454"
                           yFract="0.25172275"
                           z3="6.39796"
                           zFract="0.28793699"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.05874"
                           xFract="-0.00695972"
                           y3="6.32599"
                           yFract="0.74952488"
                           z3="8.47701"
                           zFract="0.3815036"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01289"
                           xFract="-0.00152725"
                           y3="2.13224"
                           yFract="0.25263507"
                           z3="8.50549"
                           zFract="0.38278533"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22688"
                           xFract="0.50081517"
                           y3="2.14718"
                           yFract="0.25440521"
                           z3="8.51058"
                           zFract="0.3830144"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35575"
                           xFract="0.75305095"
                           y3="0.02352"
                           yFract="0.00278673"
                           z3="8.51678"
                           zFract="0.38329343"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35556"
                           xFract="0.75302844"
                           y3="4.22546"
                           yFract="0.50064692"
                           z3="4.29227"
                           zFract="0.19317147"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37466"
                           xFract="0.75529147"
                           y3="4.19422"
                           yFract="0.4969455"
                           z3="8.4485"
                           zFract="0.38022052"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.06894"
                           xFract="0.24513507"
                           y3="2.14655"
                           yFract="0.25433057"
                           z3="6.41925"
                           zFract="0.28889514"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04499"
                           xFract="-0.00533057"
                           y3="2.08765"
                           yFract="0.2473519"
                           z3="4.26758"
                           zFract="0.19206031"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19766"
                           xFract="0.49735308"
                           y3="4.20304"
                           yFract="0.49799052"
                           z3="6.40791"
                           zFract="0.28838479"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01642"
                           xFract="-0.0019455"
                           y3="0.01349"
                           yFract="0.00159834"
                           z3="6.4615"
                           zFract="0.29079658"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.37209"
                           xFract="0.75498697"
                           y3="0.06852"
                           yFract="0.00811848"
                           z3="4.25238"
                           zFract="0.19137624"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03799"
                           xFract="-0.00450118"
                           y3="6.3398"
                           yFract="0.75116114"
                           z3="4.18834"
                           zFract="0.18849415"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.26448"
                           xFract="0.50527014"
                           y3="6.35169"
                           yFract="0.75256991"
                           z3="4.19627"
                           zFract="0.18885104"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09409"
                           xFract="0.24811493"
                           y3="0.07188"
                           yFract="0.00851659"
                           z3="4.1878"
                           zFract="0.18846985"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23327"
                           xFract="0.50157227"
                           y3="0.01624"
                           yFract="0.00192417"
                           z3="6.42189"
                           zFract="0.28901395"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.0870"
                           xFract="0.24727488"
                           y3="4.16738"
                           yFract="0.4937654"
                           z3="4.18962"
                           zFract="0.18855176"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.28399"
                           xFract="0.50758175"
                           y3="6.29951"
                           yFract="0.74638744"
                           z3="8.49087"
                           zFract="0.38212736"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.20625"
                           xFract="0.49837085"
                           y3="2.11472"
                           yFract="0.25055924"
                           z3="4.24104"
                           zFract="0.19086589"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10199"
                           xFract="0.24905095"
                           y3="0.09111"
                           yFract="0.01079502"
                           z3="8.53058"
                           zFract="0.38391449"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34611"
                           xFract="0.75190877"
                           y3="6.36222"
                           yFract="0.75381754"
                           z3="6.3541"
                           zFract="0.2859631"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09887"
                           xFract="0.24868128"
                           y3="6.34599"
                           yFract="0.75189455"
                           z3="6.1710"
                           zFract="0.27772277"/>
                     <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="-0.03023"
                           xFract="-0.00358175"
                           y3="2.29176"
                           yFract="0.27153555"
                           z3="6.44177"
                           zFract="0.28990864"/>
                     <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="2.02823"
                           xFract="0.24031161"
                           y3="-0.02644"
                           yFract="-0.0031327"
                           z3="6.43618"
                           zFract="0.28965707"/>
                     <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="-0.04045"
                           xFract="-0.00479265"
                           y3="-0.02148"
                           yFract="-0.00254502"
                           z3="4.39893"
                           zFract="0.19797165"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03758"
                           xFract="0.00445261"
                           y3="-0.02449"
                           yFract="-0.00290166"
                           z3="8.61309"
                           zFract="0.38762781"/>
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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="0.25176777"
                           y3="2.09494"
                           yFract="0.24821564"
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                           zFract="0.19894509"/>
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                           xFract="0.253141"
                           y3="2.16331"
                           yFract="0.25631635"
                           z3="8.47896"
                           zFract="0.38159136"/>
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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="0.501641"
                           y3="2.13223"
                           yFract="0.25263389"
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                           zFract="0.29090774"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.30">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.24169905"
                           y3="6.27664"
                           yFract="0.74367773"
                           z3="9.97826"
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                           x3="2.09283"
                           xFract="0.24796564"
                           y3="4.16338"
                           yFract="0.49329147"
                           z3="8.5178"
                           zFract="0.38333933"/>
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                           xFract="0.00121564"
                           y3="4.20922"
                           yFract="0.49872275"
                           z3="6.41464"
                           zFract="0.28868767"/>
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                           x3="6.33405"
                           xFract="0.75047986"
                           y3="2.12294"
                           yFract="0.25153318"
                           z3="6.39357"
                           zFract="0.28773942"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="-0.0533"
                           xFract="-0.00631517"
                           y3="6.32331"
                           yFract="0.74920735"
                           z3="8.48246"
                           zFract="0.38174887"/>
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                           x3="-0.0167"
                           xFract="-0.00197867"
                           y3="2.1302"
                           yFract="0.25239336"
                           z3="8.50701"
                           zFract="0.38285374"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22798"
                           xFract="0.5009455"
                           y3="2.14377"
                           yFract="0.25400118"
                           z3="8.50945"
                           zFract="0.38296355"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35525"
                           xFract="0.75299171"
                           y3="0.02953"
                           yFract="0.00349882"
                           z3="8.5181"
                           zFract="0.38335284"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35314"
                           xFract="0.75274171"
                           y3="4.21859"
                           yFract="0.49983294"
                           z3="4.29612"
                           zFract="0.19334473"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37328"
                           xFract="0.75512796"
                           y3="4.19179"
                           yFract="0.49665758"
                           z3="8.44799"
                           zFract="0.38019757"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07042"
                           xFract="0.24531043"
                           y3="2.13874"
                           yFract="0.25340521"
                           z3="6.42224"
                           zFract="0.2890297"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.04901"
                           xFract="-0.00580687"
                           y3="2.08775"
                           yFract="0.24736374"
                           z3="4.26533"
                           zFract="0.19195905"/>
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                           id="a24"
                           x3="4.20109"
                           xFract="0.49775948"
                           y3="4.20306"
                           yFract="0.49799289"
                           z3="6.40861"
                           zFract="0.28841629"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00133886"
                           y3="0.0137"
                           yFract="0.00162322"
                           z3="6.46368"
                           zFract="0.29089469"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="6.3708"
                           xFract="0.75483412"
                           y3="0.07015"
                           yFract="0.00831161"
                           z3="4.25456"
                           zFract="0.19147435"/>
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                           id="a30"
                           x3="-0.03565"
                           xFract="-0.00422393"
                           y3="6.34204"
                           yFract="0.75142654"
                           z3="4.18613"
                           zFract="0.18839469"/>
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                           x3="4.26017"
                           xFract="0.50475948"
                           y3="6.35264"
                           yFract="0.75268246"
                           z3="4.1967"
                           zFract="0.18887039"/>
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                           x3="2.09198"
                           xFract="0.24786493"
                           y3="0.06459"
                           yFract="0.00765284"
                           z3="4.18873"
                           zFract="0.1885117"/>
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                           xFract="0.50149171"
                           y3="0.01601"
                           yFract="0.00189692"
                           z3="6.42604"
                           zFract="0.28920072"/>
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                           xFract="0.24725948"
                           y3="4.16894"
                           yFract="0.49395024"
                           z3="4.18605"
                           zFract="0.18839109"/>
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                           xFract="0.50737796"
                           y3="6.3027"
                           yFract="0.7467654"
                           z3="8.49831"
                           zFract="0.3824622"/>
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                           xFract="0.49932583"
                           y3="2.11384"
                           yFract="0.25045498"
                           z3="4.23874"
                           zFract="0.19076238"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.09227"
                           yFract="0.01093246"
                           z3="8.53258"
                           zFract="0.3840045"/>
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                           xFract="0.75167062"
                           y3="6.36226"
                           yFract="0.75382227"
                           z3="6.35605"
                           zFract="0.28605086"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
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                     <bond atomRefs2="a41 a70" order="S"/>
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                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.0408"
                           xFract="0.24180095"
                           y3="6.27643"
                           yFract="0.74365284"
                           z3="9.9776"
                           zFract="0.4490369"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09272"
                           xFract="0.24795261"
                           y3="4.1689"
                           yFract="0.4939455"
                           z3="8.52147"
                           zFract="0.3835045"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0090"
                           xFract="0.00106635"
                           y3="4.20611"
                           yFract="0.49835427"
                           z3="6.4159"
                           zFract="0.28874437"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33482"
                           xFract="0.75057109"
                           y3="2.12206"
                           yFract="0.25142891"
                           z3="6.39116"
                           zFract="0.28763096"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.05031"
                           xFract="-0.0059609"
                           y3="6.32183"
                           yFract="0.74903199"
                           z3="8.48547"
                           zFract="0.38188434"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0188"
                           xFract="-0.00222749"
                           y3="2.12908"
                           yFract="0.25226066"
                           z3="8.50785"
                           zFract="0.38289154"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22858"
                           xFract="0.50101659"
                           y3="2.1419"
                           yFract="0.25377962"
                           z3="8.50883"
                           zFract="0.38293564"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35497"
                           xFract="0.75295853"
                           y3="0.03284"
                           yFract="0.003891"
                           z3="8.51882"
                           zFract="0.38338524"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35181"
                           xFract="0.75258412"
                           y3="4.21481"
                           yFract="0.49938507"
                           z3="4.29824"
                           zFract="0.19344014"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37252"
                           xFract="0.75503791"
                           y3="4.19045"
                           yFract="0.49649882"
                           z3="8.44771"
                           zFract="0.38018497"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07123"
                           xFract="0.2454064"
                           y3="2.13445"
                           yFract="0.25289692"
                           z3="6.42388"
                           zFract="0.28910351"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.05122"
                           xFract="-0.00606872"
                           y3="2.0878"
                           yFract="0.24736967"
                           z3="4.26409"
                           zFract="0.19190324"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20297"
                           xFract="0.49798223"
                           y3="4.20307"
                           yFract="0.49799408"
                           z3="6.4090"
                           zFract="0.28843384"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00849"
                           xFract="-0.00100592"
                           y3="0.01381"
                           yFract="0.00163626"
                           z3="6.46488"
                           zFract="0.29094869"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.37009"
                           xFract="0.75475"
                           y3="0.07105"
                           yFract="0.00841825"
                           z3="4.25576"
                           zFract="0.19152835"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03437"
                           xFract="-0.00407227"
                           y3="6.34327"
                           yFract="0.75157227"
                           z3="4.18491"
                           zFract="0.18833978"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2578"
                           xFract="0.50447867"
                           y3="6.35317"
                           yFract="0.75274526"
                           z3="4.19693"
                           zFract="0.18888074"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09082"
                           xFract="0.24772749"
                           y3="0.06058"
                           yFract="0.00717773"
                           z3="4.18923"
                           zFract="0.1885342"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23222"
                           xFract="0.50144787"
                           y3="0.01588"
                           yFract="0.00188152"
                           z3="6.42833"
                           zFract="0.28930378"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.0868"
                           xFract="0.24725118"
                           y3="4.1698"
                           yFract="0.49405213"
                           z3="4.18409"
                           zFract="0.18830288"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.28132"
                           xFract="0.5072654"
                           y3="6.30446"
                           yFract="0.74697393"
                           z3="8.50241"
                           zFract="0.38264671"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21875"
                           xFract="0.4998519"
                           y3="2.11335"
                           yFract="0.25039692"
                           z3="4.23747"
                           zFract="0.19070522"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10281"
                           xFract="0.2491481"
                           y3="0.09291"
                           yFract="0.01100829"
                           z3="8.53369"
                           zFract="0.38405446"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3430"
                           xFract="0.75154028"
                           y3="6.36228"
                           yFract="0.75382464"
                           z3="6.35711"
                           zFract="0.28609856"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09694"
                           xFract="0.24845261"
                           y3="6.34484"
                           yFract="0.75175829"
                           z3="6.1774"
                           zFract="0.2780108"/>
                     <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="-0.02775"
                           xFract="-0.00328791"
                           y3="2.29378"
                           yFract="0.27177488"
                           z3="6.45131"
                           zFract="0.29033798"/>
                     <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="2.03562"
                           xFract="0.2411872"
                           y3="-0.02209"
                           yFract="-0.0026173"
                           z3="6.4368"
                           zFract="0.28968497"/>
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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="-0.00429976"
                           y3="-0.02297"
                           yFract="-0.00272156"
                           z3="4.39993"
                           zFract="0.19801665"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0330"
                           xFract="0.00390995"
                           y3="-0.02362"
                           yFract="-0.00279858"
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                           zFract="0.38774347"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.10335"
                           yFract="0.24921209"
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                           y3="2.15067"
                           yFract="0.25481872"
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                           zFract="0.38210081"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="4.2289"
                           xFract="0.5010545"
                           y3="2.13229"
                           yFract="0.252641"
                           z3="6.46309"
                           zFract="0.29086814"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75645853"
                           y3="0.01886"
                           yFract="0.0022346"
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                           zFract="0.29207156"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50712678"
                           y3="0.00509"
                           yFract="0.00060308"
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                           xFract="0.49669431"
                           y3="-0.03796"
                           yFract="-0.00449763"
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                           zFract="0.38571062"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.04392"
                           xFract="0.24217062"
                           y3="6.27679"
                           yFract="0.7436955"
                           z3="9.97867"
                           zFract="0.44908506"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09218"
                           xFract="0.24788863"
                           y3="4.16501"
                           yFract="0.4934846"
                           z3="8.52547"
                           zFract="0.38368452"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0161"
                           xFract="0.00190758"
                           y3="4.22334"
                           yFract="0.50039573"
                           z3="6.42083"
                           zFract="0.28896625"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33512"
                           xFract="0.75060664"
                           y3="2.11897"
                           yFract="0.2510628"
                           z3="6.39234"
                           zFract="0.28768407"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.05441"
                           xFract="-0.00644668"
                           y3="6.31854"
                           yFract="0.74864218"
                           z3="8.49369"
                           zFract="0.38225428"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.02013"
                           xFract="-0.00238507"
                           y3="2.12737"
                           yFract="0.25205806"
                           z3="8.51221"
                           zFract="0.38308776"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22847"
                           xFract="0.50100355"
                           y3="2.13975"
                           yFract="0.25352488"
                           z3="8.50822"
                           zFract="0.38290819"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35548"
                           xFract="0.75301896"
                           y3="0.03651"
                           yFract="0.00432583"
                           z3="8.52044"
                           zFract="0.38345815"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34951"
                           xFract="0.75231161"
                           y3="4.21938"
                           yFract="0.49992654"
                           z3="4.30363"
                           zFract="0.19368272"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36893"
                           xFract="0.75461256"
                           y3="4.19028"
                           yFract="0.49647867"
                           z3="8.44918"
                           zFract="0.38025113"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07499"
                           xFract="0.2458519"
                           y3="2.13038"
                           yFract="0.25241469"
                           z3="6.4277"
                           zFract="0.28927543"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04912"
                           xFract="-0.00581991"
                           y3="2.08693"
                           yFract="0.24726659"
                           z3="4.26311"
                           zFract="0.19185914"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20395"
                           xFract="0.49809834"
                           y3="4.20496"
                           yFract="0.49821801"
                           z3="6.41058"
                           zFract="0.28850495"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00756"
                           xFract="-0.00089573"
                           y3="0.01215"
                           yFract="0.00143957"
                           z3="6.46951"
                           zFract="0.29115707"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3691"
                           xFract="0.7546327"
                           y3="0.06716"
                           yFract="0.00795735"
                           z3="4.26002"
                           zFract="0.19172007"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03713"
                           xFract="-0.00439929"
                           y3="6.34457"
                           yFract="0.7517263"
                           z3="4.18663"
                           zFract="0.18841719"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.25831"
                           xFract="0.5045391"
                           y3="6.35405"
                           yFract="0.75284953"
                           z3="4.19954"
                           zFract="0.1889982"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08972"
                           xFract="0.24759716"
                           y3="0.06273"
                           yFract="0.00743246"
                           z3="4.19281"
                           zFract="0.18869532"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23173"
                           xFract="0.50138981"
                           y3="0.01522"
                           yFract="0.00180332"
                           z3="6.43098"
                           zFract="0.28942304"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08727"
                           xFract="0.24730687"
                           y3="4.16743"
                           yFract="0.49377133"
                           z3="4.18588"
                           zFract="0.18838344"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.28411"
                           xFract="0.50759597"
                           y3="6.30561"
                           yFract="0.74711019"
                           z3="8.50885"
                           zFract="0.38293654"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21732"
                           xFract="0.49968246"
                           y3="2.11153"
                           yFract="0.25018128"
                           z3="4.23661"
                           zFract="0.19066652"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10107"
                           xFract="0.24894194"
                           y3="0.09575"
                           yFract="0.01134479"
                           z3="8.54031"
                           zFract="0.38435239"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34275"
                           xFract="0.75151066"
                           y3="6.36285"
                           yFract="0.75389218"
                           z3="6.36305"
                           zFract="0.28636589"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09416"
                           xFract="0.24812322"
                           y3="6.33999"
                           yFract="0.75118365"
                           z3="6.19514"
                           zFract="0.27880918"/>
                     <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="-0.02652"
                           xFract="-0.00314218"
                           y3="2.28472"
                           yFract="0.27070142"
                           z3="6.4607"
                           zFract="0.29076058"/>
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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"
                           id="a45"
                           x3="2.04477"
                           xFract="0.24227133"
                           y3="-0.0185"
                           yFract="-0.00219194"
                           z3="6.44108"
                           zFract="0.28987759"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.03179"
                           xFract="-0.00376659"
                           y3="-0.02212"
                           yFract="-0.00262085"
                           z3="4.40409"
                           zFract="0.19820387"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.0035545"
                           y3="-0.02477"
                           yFract="-0.00293483"
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                           zFract="0.38786814"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24920498"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.35">
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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="0.24220853"
                           y3="6.27679"
                           yFract="0.7436955"
                           z3="9.98161"
                           zFract="0.44921737"/>
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                           xFract="0.24788389"
                           y3="4.16418"
                           yFract="0.49338626"
                           z3="8.52618"
                           zFract="0.38371647"/>
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                           xFract="0.00196682"
                           y3="4.22453"
                           yFract="0.50053673"
                           z3="6.42165"
                           zFract="0.28900315"/>
                     <atom elementType="Ni"
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                           x3="6.33523"
                           xFract="0.75061967"
                           y3="2.11865"
                           yFract="0.25102488"
                           z3="6.3927"
                           zFract="0.28770027"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.05517"
                           xFract="-0.00653673"
                           y3="6.31813"
                           yFract="0.7485936"
                           z3="8.49514"
                           zFract="0.38231953"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.02024"
                           xFract="-0.0023981"
                           y3="2.1272"
                           yFract="0.25203791"
                           z3="8.51289"
                           zFract="0.38311836"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22846"
                           xFract="0.50100237"
                           y3="2.13952"
                           yFract="0.25349763"
                           z3="8.50825"
                           zFract="0.38290954"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35553"
                           xFract="0.75302488"
                           y3="0.03694"
                           yFract="0.00437678"
                           z3="8.52081"
                           zFract="0.3834748"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34921"
                           xFract="0.75227607"
                           y3="4.22003"
                           yFract="0.50000355"
                           z3="4.3044"
                           zFract="0.19371737"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36838"
                           xFract="0.75454739"
                           y3="4.19027"
                           yFract="0.49647749"
                           z3="8.44948"
                           zFract="0.38026463"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07544"
                           xFract="0.24590521"
                           y3="2.12996"
                           yFract="0.25236493"
                           z3="6.42828"
                           zFract="0.28930153"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           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="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.04873"
                           xFract="-0.0057737"
                           y3="2.08682"
                           yFract="0.24725355"
                           z3="4.26313"
                           zFract="0.19186004"/>
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                           id="a24"
                           x3="4.20403"
                           xFract="0.49810782"
                           y3="4.20523"
                           yFract="0.49825"
                           z3="6.41083"
                           zFract="0.2885162"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00088863"
                           y3="0.01196"
                           yFract="0.00141706"
                           z3="6.47021"
                           zFract="0.29118857"/>
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                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.36899"
                           xFract="0.75461967"
                           y3="0.06655"
                           yFract="0.00788507"
                           z3="4.26061"
                           zFract="0.19174662"/>
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                           id="a30"
                           x3="-0.03747"
                           xFract="-0.00443957"
                           y3="6.34479"
                           yFract="0.75175237"
                           z3="4.18689"
                           zFract="0.18842889"/>
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                           id="a31"
                           x3="4.25834"
                           xFract="0.50454265"
                           y3="6.35418"
                           yFract="0.75286493"
                           z3="4.19995"
                           zFract="0.18901665"/>
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                           x3="2.08962"
                           xFract="0.24758531"
                           y3="0.06304"
                           yFract="0.00746919"
                           z3="4.19336"
                           zFract="0.18872007"/>
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                           xFract="0.50138033"
                           y3="0.01512"
                           yFract="0.00179147"
                           z3="6.4313"
                           zFract="0.28943744"/>
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                           xFract="0.24731635"
                           y3="4.16713"
                           yFract="0.49373578"
                           z3="4.18624"
                           zFract="0.18839964"/>
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                           xFract="0.50764455"
                           y3="6.30572"
                           yFract="0.74712322"
                           z3="8.50979"
                           zFract="0.38297885"/>
                     <atom elementType="Zn"
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                           xFract="0.49964336"
                           y3="2.11132"
                           yFract="0.2501564"
                           z3="4.23654"
                           zFract="0.19066337"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.09613"
                           yFract="0.01138981"
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                           zFract="0.38440279"/>
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                           xFract="0.75150237"
                           y3="6.36295"
                           yFract="0.75390403"
                           z3="6.36405"
                           zFract="0.28641089"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.09389"
                           xFract="0.24809123"
                           y3="6.33937"
                           yFract="0.75111019"
                           z3="6.19755"
                           zFract="0.27891764"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a34 a70" order="S"/>
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                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
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                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
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                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.04557"
                           xFract="0.24236611"
                           y3="6.27681"
                           yFract="0.74369787"
                           z3="9.99381"
                           zFract="0.44976643"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09198"
                           xFract="0.24786493"
                           y3="4.16076"
                           yFract="0.49298104"
                           z3="8.52913"
                           zFract="0.38384923"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01868"
                           xFract="0.00221327"
                           y3="4.22947"
                           yFract="0.50112204"
                           z3="6.42503"
                           zFract="0.28915527"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33571"
                           xFract="0.75067654"
                           y3="2.1173"
                           yFract="0.25086493"
                           z3="6.39416"
                           zFract="0.28776598"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.05833"
                           xFract="-0.00691114"
                           y3="6.31642"
                           yFract="0.748391"
                           z3="8.50112"
                           zFract="0.38258866"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.02071"
                           xFract="-0.00245379"
                           y3="2.12651"
                           yFract="0.25195616"
                           z3="8.51573"
                           zFract="0.38324617"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2284"
                           xFract="0.50099526"
                           y3="2.13853"
                           yFract="0.25338033"
                           z3="8.50838"
                           zFract="0.38291539"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35572"
                           xFract="0.75304739"
                           y3="0.03873"
                           yFract="0.00458886"
                           z3="8.52237"
                           zFract="0.383545"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34798"
                           xFract="0.75213033"
                           y3="4.22273"
                           yFract="0.50032346"
                           z3="4.3076"
                           zFract="0.19386139"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36609"
                           xFract="0.75427607"
                           y3="4.19019"
                           yFract="0.49646801"
                           z3="8.45071"
                           zFract="0.38031998"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07728"
                           xFract="0.24612322"
                           y3="2.12822"
                           yFract="0.25215877"
                           z3="6.43071"
                           zFract="0.28941089"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04712"
                           xFract="-0.00558294"
                           y3="2.08638"
                           yFract="0.24720142"
                           z3="4.26323"
                           zFract="0.19186454"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20435"
                           xFract="0.49814573"
                           y3="4.20636"
                           yFract="0.49838389"
                           z3="6.41186"
                           zFract="0.28856256"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00723"
                           xFract="-0.00085664"
                           y3="0.01116"
                           yFract="0.00132227"
                           z3="6.47314"
                           zFract="0.29132043"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.36851"
                           xFract="0.7545628"
                           y3="0.06401"
                           yFract="0.00758412"
                           z3="4.26306"
                           zFract="0.19185689"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03889"
                           xFract="-0.00460782"
                           y3="6.34571"
                           yFract="0.75186137"
                           z3="4.18797"
                           zFract="0.1884775"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.25847"
                           xFract="0.50455806"
                           y3="6.35474"
                           yFract="0.75293128"
                           z3="4.20167"
                           zFract="0.18909406"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08922"
                           xFract="0.24753791"
                           y3="0.06435"
                           yFract="0.00762441"
                           z3="4.19563"
                           zFract="0.18882223"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23132"
                           xFract="0.50134123"
                           y3="0.01473"
                           yFract="0.00174526"
                           z3="6.43264"
                           zFract="0.28949775"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08767"
                           xFract="0.24735427"
                           y3="4.16585"
                           yFract="0.49358412"
                           z3="4.18772"
                           zFract="0.18846625"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.28622"
                           xFract="0.50784597"
                           y3="6.30616"
                           yFract="0.74717536"
                           z3="8.51366"
                           zFract="0.38315302"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21561"
                           xFract="0.49947986"
                           y3="2.11043"
                           yFract="0.25005095"
                           z3="4.23624"
                           zFract="0.19064986"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09976"
                           xFract="0.24878673"
                           y3="0.09772"
                           yFract="0.0115782"
                           z3="8.5461"
                           zFract="0.38461296"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34237"
                           xFract="0.75146564"
                           y3="6.36337"
                           yFract="0.75395379"
                           z3="6.36822"
                           zFract="0.28659856"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09279"
                           xFract="0.2479609"
                           y3="6.33679"
                           yFract="0.7508045"
                           z3="6.20752"
                           zFract="0.27936634"/>
                     <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="-0.02499"
                           xFract="-0.0029609"
                           y3="2.28041"
                           yFract="0.27019076"
                           z3="6.46737"
                           zFract="0.29106076"/>
                     <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="2.05147"
                           xFract="0.24306517"
                           y3="-0.01677"
                           yFract="-0.00198697"
                           z3="6.44537"
                           zFract="0.29007066"/>
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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="-0.00336256"
                           y3="-0.02163"
                           yFract="-0.0025628"
                           z3="4.40789"
                           zFract="0.19837489"/>
                     <atom elementType="O"
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                           xFract="0.00332701"
                           y3="-0.02601"
                           yFract="-0.00308175"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24919668"
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                           xFract="0.25301303"
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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="0.50081635"
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                           yFract="0.25271801"
                           z3="6.46617"
                           zFract="0.29100675"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75584123"
                           y3="0.0244"
                           yFract="0.002891"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="0.00826"
                           yFract="0.00097867"
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                           y3="-0.03312"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           id="a60"
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                           xFract="0.74570379"
                           y3="2.19357"
                           yFract="0.25990166"
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                           zFract="0.19153555"/>
                     <atom elementType="O"
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                           x3="6.32312"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.04758"
                           xFract="0.24260427"
                           y3="6.27702"
                           yFract="0.74372275"
                           z3="9.99925"
                           zFract="0.45001125"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09223"
                           xFract="0.24789455"
                           y3="4.1571"
                           yFract="0.49254739"
                           z3="8.53345"
                           zFract="0.38404365"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01529"
                           xFract="0.00181161"
                           y3="4.22127"
                           yFract="0.50015047"
                           z3="6.4291"
                           zFract="0.28933843"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33685"
                           xFract="0.75081161"
                           y3="2.11733"
                           yFract="0.25086848"
                           z3="6.39653"
                           zFract="0.28787264"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.06182"
                           xFract="-0.00732464"
                           y3="6.31562"
                           yFract="0.74829621"
                           z3="8.50867"
                           zFract="0.38292844"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.02053"
                           xFract="-0.00243246"
                           y3="2.12659"
                           yFract="0.25196564"
                           z3="8.51871"
                           zFract="0.38338029"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22846"
                           xFract="0.50100237"
                           y3="2.1381"
                           yFract="0.25332938"
                           z3="8.50977"
                           zFract="0.38297795"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3554"
                           xFract="0.75300948"
                           y3="0.03981"
                           yFract="0.00471682"
                           z3="8.52534"
                           zFract="0.38367867"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34721"
                           xFract="0.7520391"
                           y3="4.22366"
                           yFract="0.50043365"
                           z3="4.31018"
                           zFract="0.1939775"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36385"
                           xFract="0.75401066"
                           y3="4.1899"
                           yFract="0.49643365"
                           z3="8.45266"
                           zFract="0.38040774"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.0779"
                           xFract="0.24619668"
                           y3="2.12778"
                           yFract="0.25210664"
                           z3="6.4333"
                           zFract="0.28952745"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04568"
                           xFract="-0.00541232"
                           y3="2.08619"
                           yFract="0.24717891"
                           z3="4.26466"
                           zFract="0.19192889"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20421"
                           xFract="0.49812915"
                           y3="4.20719"
                           yFract="0.49848223"
                           z3="6.41291"
                           zFract="0.28860981"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00695"
                           xFract="-0.00082346"
                           y3="0.01097"
                           yFract="0.00129976"
                           z3="6.4760"
                           zFract="0.29144914"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.36842"
                           xFract="0.75455213"
                           y3="0.06201"
                           yFract="0.00734716"
                           z3="4.26482"
                           zFract="0.19193609"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03885"
                           xFract="-0.00460308"
                           y3="6.34693"
                           yFract="0.75200592"
                           z3="4.18883"
                           zFract="0.1885162"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.25746"
                           xFract="0.50443839"
                           y3="6.35528"
                           yFract="0.75299526"
                           z3="4.20343"
                           zFract="0.18917327"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08924"
                           xFract="0.24754028"
                           y3="0.06423"
                           yFract="0.00761019"
                           z3="4.19776"
                           zFract="0.18891809"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23096"
                           xFract="0.50129858"
                           y3="0.01444"
                           yFract="0.0017109"
                           z3="6.43363"
                           zFract="0.2895423"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08791"
                           xFract="0.2473827"
                           y3="4.16565"
                           yFract="0.49356043"
                           z3="4.18953"
                           zFract="0.1885477"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2874"
                           xFract="0.50798578"
                           y3="6.30636"
                           yFract="0.74719905"
                           z3="8.51755"
                           zFract="0.38332808"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21446"
                           xFract="0.4993436"
                           y3="2.11022"
                           yFract="0.25002607"
                           z3="4.23625"
                           zFract="0.19065032"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09908"
                           xFract="0.24870616"
                           y3="0.09877"
                           yFract="0.01170261"
                           z3="8.55165"
                           zFract="0.38486274"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34166"
                           xFract="0.75138152"
                           y3="6.36384"
                           yFract="0.75400948"
                           z3="6.37309"
                           zFract="0.28681773"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09311"
                           xFract="0.24799882"
                           y3="6.33563"
                           yFract="0.75066706"
                           z3="6.21354"
                           zFract="0.27963726"/>
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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="-0.02273"
                           xFract="-0.00269313"
                           y3="2.28186"
                           yFract="0.27036256"
                           z3="6.47175"
                           zFract="0.29125788"/>
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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="2.05581"
                           xFract="0.24357938"
                           y3="-0.01714"
                           yFract="-0.00203081"
                           z3="6.45025"
                           zFract="0.29029028"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00305095"
                           y3="-0.02169"
                           yFract="-0.00256991"
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                           zFract="0.19855716"/>
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                           xFract="0.00320616"
                           y3="-0.02737"
                           yFract="-0.00324289"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.40">
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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="0.24296327"
                           y3="6.27735"
                           yFract="0.74376185"
                           z3="10.00742"
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                           xFract="0.24793839"
                           y3="4.1516"
                           yFract="0.49189573"
                           z3="8.53993"
                           zFract="0.38433528"/>
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                           xFract="0.00120972"
                           y3="4.20897"
                           yFract="0.49869313"
                           z3="6.4352"
                           zFract="0.28961296"/>
                     <atom elementType="Ni"
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                           x3="6.33855"
                           xFract="0.75101303"
                           y3="2.11739"
                           yFract="0.25087559"
                           z3="6.40009"
                           zFract="0.28803285"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.06705"
                           xFract="-0.00794431"
                           y3="6.31443"
                           yFract="0.74815521"
                           z3="8.51999"
                           zFract="0.38343789"/>
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                           x3="-0.02027"
                           xFract="-0.00240166"
                           y3="2.12671"
                           yFract="0.25197986"
                           z3="8.52319"
                           zFract="0.38358191"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22856"
                           xFract="0.50101422"
                           y3="2.13744"
                           yFract="0.25325118"
                           z3="8.51185"
                           zFract="0.38307156"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35491"
                           xFract="0.75295142"
                           y3="0.04142"
                           yFract="0.00490758"
                           z3="8.52981"
                           zFract="0.38387984"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34606"
                           xFract="0.75190284"
                           y3="4.22504"
                           yFract="0.50059716"
                           z3="4.31405"
                           zFract="0.19415167"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3605"
                           xFract="0.75361374"
                           y3="4.18947"
                           yFract="0.4963827"
                           z3="8.45557"
                           zFract="0.3805387"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07882"
                           xFract="0.24630569"
                           y3="2.12711"
                           yFract="0.25202725"
                           z3="6.43718"
                           zFract="0.28970207"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.04352"
                           xFract="-0.0051564"
                           y3="2.0859"
                           yFract="0.24714455"
                           z3="4.2668"
                           zFract="0.1920252"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20401"
                           xFract="0.49810545"
                           y3="4.20844"
                           yFract="0.49863033"
                           z3="6.4145"
                           zFract="0.28868137"/>
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                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
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                           xFract="-0.0007737"
                           y3="0.01069"
                           yFract="0.00126659"
                           z3="6.4803"
                           zFract="0.29164266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.36828"
                           xFract="0.75453555"
                           y3="0.0590"
                           yFract="0.00699052"
                           z3="4.26746"
                           zFract="0.19205491"/>
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                           id="a30"
                           x3="-0.0388"
                           xFract="-0.00459716"
                           y3="6.34874"
                           yFract="0.75222038"
                           z3="4.19011"
                           zFract="0.18857381"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.25594"
                           xFract="0.50425829"
                           y3="6.35609"
                           yFract="0.75309123"
                           z3="4.20607"
                           zFract="0.18929208"/>
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                           id="a32"
                           x3="2.08929"
                           xFract="0.24754621"
                           y3="0.06405"
                           yFract="0.00758886"
                           z3="4.20097"
                           zFract="0.18906256"/>
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                           xFract="0.5012346"
                           y3="0.01401"
                           yFract="0.00165995"
                           z3="6.43511"
                           zFract="0.28960891"/>
                     <atom elementType="Zn"
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                           xFract="0.24742417"
                           y3="4.16536"
                           yFract="0.49352607"
                           z3="4.19225"
                           zFract="0.18867012"/>
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                           xFract="0.50819431"
                           y3="6.30667"
                           yFract="0.74723578"
                           z3="8.52338"
                           zFract="0.38359046"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.49913981"
                           y3="2.10992"
                           yFract="0.24999052"
                           z3="4.23627"
                           zFract="0.19065122"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24858531"
                           y3="0.10036"
                           yFract="0.011891"
                           z3="8.55997"
                           zFract="0.38523717"/>
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                           xFract="0.75125711"
                           y3="6.36455"
                           yFract="0.7540936"
                           z3="6.38041"
                           zFract="0.28714716"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.0936"
                           xFract="0.24805687"
                           y3="6.33388"
                           yFract="0.75045972"
                           z3="6.22257"
                           zFract="0.28004365"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.01934"
                           xFract="-0.00229147"
                           y3="2.28403"
                           yFract="0.27061967"
                           z3="6.47831"
                           zFract="0.29155311"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.06233"
                           xFract="0.2443519"
                           y3="-0.0177"
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                     <bond atomRefs2="a18 a64" order="S"/>
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                     <bond atomRefs2="a25 a69" order="S"/>
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                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
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                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
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                     <bond atomRefs2="a28 a46" order="S"/>
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                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
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                     <bond atomRefs2="a32 a45" order="S"/>
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                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.0534"
                           xFract="0.24329384"
                           y3="6.27768"
                           yFract="0.74380095"
                           z3="10.01249"
                           zFract="0.45060711"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09287"
                           xFract="0.24797038"
                           y3="4.15019"
                           yFract="0.49172867"
                           z3="8.54616"
                           zFract="0.38461566"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00932"
                           xFract="0.00110427"
                           y3="4.20741"
                           yFract="0.49850829"
                           z3="6.44076"
                           zFract="0.28986319"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33935"
                           xFract="0.75110782"
                           y3="2.11732"
                           yFract="0.2508673"
                           z3="6.40348"
                           zFract="0.28818542"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.0697"
                           xFract="-0.00825829"
                           y3="6.31368"
                           yFract="0.74806635"
                           z3="8.52905"
                           zFract="0.38384563"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.02006"
                           xFract="-0.00237678"
                           y3="2.12677"
                           yFract="0.25198697"
                           z3="8.52758"
                           zFract="0.38377948"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22881"
                           xFract="0.50104384"
                           y3="2.13696"
                           yFract="0.25319431"
                           z3="8.51462"
                           zFract="0.38319622"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35384"
                           xFract="0.75282464"
                           y3="0.04227"
                           yFract="0.00500829"
                           z3="8.53482"
                           zFract="0.38410531"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34588"
                           xFract="0.75188152"
                           y3="4.22475"
                           yFract="0.5005628"
                           z3="4.31616"
                           zFract="0.19424662"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35804"
                           xFract="0.75332227"
                           y3="4.18917"
                           yFract="0.49634716"
                           z3="8.45927"
                           zFract="0.38070522"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07977"
                           xFract="0.24641825"
                           y3="2.1273"
                           yFract="0.25204976"
                           z3="6.44084"
                           zFract="0.28986679"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04253"
                           xFract="-0.0050391"
                           y3="2.08573"
                           yFract="0.24712441"
                           z3="4.26876"
                           zFract="0.19211341"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20327"
                           xFract="0.49801777"
                           y3="4.20922"
                           yFract="0.49872275"
                           z3="6.41602"
                           zFract="0.28874977"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00556"
                           xFract="-0.00065877"
                           y3="0.01012"
                           yFract="0.00119905"
                           z3="6.48398"
                           zFract="0.29180828"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.36859"
                           xFract="0.75457227"
                           y3="0.05786"
                           yFract="0.00685545"
                           z3="4.26895"
                           zFract="0.19212196"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03774"
                           xFract="-0.00447156"
                           y3="6.34964"
                           yFract="0.75232701"
                           z3="4.19198"
                           zFract="0.18865797"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.25405"
                           xFract="0.50403436"
                           y3="6.35637"
                           yFract="0.75312441"
                           z3="4.2079"
                           zFract="0.18937444"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.0895"
                           xFract="0.24757109"
                           y3="0.06248"
                           yFract="0.00740284"
                           z3="4.20327"
                           zFract="0.18916607"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23021"
                           xFract="0.50120972"
                           y3="0.01416"
                           yFract="0.00167773"
                           z3="6.43679"
                           zFract="0.28968452"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08804"
                           xFract="0.2473981"
                           y3="4.16632"
                           yFract="0.49363981"
                           z3="4.19447"
                           zFract="0.18877003"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.28894"
                           xFract="0.50816825"
                           y3="6.30738"
                           yFract="0.74731991"
                           z3="8.52873"
                           zFract="0.38383123"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21259"
                           xFract="0.49912204"
                           y3="2.11011"
                           yFract="0.25001303"
                           z3="4.23673"
                           zFract="0.19067192"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09812"
                           xFract="0.24859242"
                           y3="0.1004"
                           yFract="0.01189573"
                           z3="8.56709"
                           zFract="0.38555761"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34079"
                           xFract="0.75127844"
                           y3="6.36518"
                           yFract="0.75416825"
                           z3="6.38608"
                           zFract="0.28740234"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09336"
                           xFract="0.24802844"
                           y3="6.33283"
                           yFract="0.75033531"
                           z3="6.22705"
                           zFract="0.28024527"/>
                     <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="-0.01745"
                           xFract="-0.00206754"
                           y3="2.28352"
                           yFract="0.27055924"
                           z3="6.48274"
                           zFract="0.29175248"/>
                     <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="2.0656"
                           xFract="0.24473934"
                           y3="-0.01846"
                           yFract="-0.0021872"
                           z3="6.46426"
                           zFract="0.29092079"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00221801"
                           y3="-0.02182"
                           yFract="-0.00258531"
                           z3="4.42362"
                           zFract="0.19908281"/>
                     <atom elementType="O"
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                           xFract="0.00293483"
                           y3="-0.03034"
                           yFract="-0.00359479"
                           z3="8.62888"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25269076"
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                           yFract="0.24954976"
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                           xFract="0.25258412"
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                           yFract="0.2554609"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.5008045"
                           y3="2.13445"
                           yFract="0.25289692"
                           z3="6.47246"
                           zFract="0.29128983"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.02266"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50417299"
                           y3="0.00839"
                           yFract="0.00099408"
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                           xFract="0.49797393"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30041"
                           xFract="0.74649408"
                           y3="2.18445"
                           yFract="0.25882109"
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                     <atom elementType="O"
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                           xFract="0.74945972"
                           y3="2.12028"
                           yFract="0.25121801"
                           z3="8.57646"
                           zFract="0.3859793"/>
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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="0.00543009"
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                           yFract="0.72981754"
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                           zFract="0.29258821"/>
                     <atom elementType="O"
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                           x3="2.1100"
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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="0.05691"
                           yFract="0.00674289"
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                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.06001"
                           xFract="0.24407701"
                           y3="6.27847"
                           yFract="0.74389455"
                           z3="10.0241"
                           zFract="0.45112961"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09345"
                           xFract="0.2480391"
                           y3="4.1507"
                           yFract="0.4917891"
                           z3="8.56143"
                           zFract="0.38530288"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01116"
                           xFract="0.00132227"
                           y3="4.21379"
                           yFract="0.49926422"
                           z3="6.45408"
                           zFract="0.29046265"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34048"
                           xFract="0.75124171"
                           y3="2.11703"
                           yFract="0.25083294"
                           z3="6.4118"
                           zFract="0.28855986"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.07366"
                           xFract="-0.00872749"
                           y3="6.31228"
                           yFract="0.74790047"
                           z3="8.54937"
                           zFract="0.38476013"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01956"
                           xFract="-0.00231754"
                           y3="2.12684"
                           yFract="0.25199526"
                           z3="8.53844"
                           zFract="0.38426823"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22954"
                           xFract="0.50113033"
                           y3="2.13592"
                           yFract="0.25307109"
                           z3="8.52222"
                           zFract="0.38353825"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35059"
                           xFract="0.75243957"
                           y3="0.04362"
                           yFract="0.00516825"
                           z3="8.54786"
                           zFract="0.38469217"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3464"
                           xFract="0.75194313"
                           y3="4.22249"
                           yFract="0.50029502"
                           z3="4.31975"
                           zFract="0.19440819"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35278"
                           xFract="0.75269905"
                           y3="4.18857"
                           yFract="0.49627607"
                           z3="8.4693"
                           zFract="0.38115662"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.08209"
                           xFract="0.24669313"
                           y3="2.12856"
                           yFract="0.25219905"
                           z3="6.44983"
                           zFract="0.29027138"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04113"
                           xFract="-0.00487322"
                           y3="2.08541"
                           yFract="0.24708649"
                           z3="4.27348"
                           zFract="0.19232583"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20092"
                           xFract="0.49773934"
                           y3="4.21073"
                           yFract="0.49890166"
                           z3="6.41984"
                           zFract="0.28892169"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00265"
                           xFract="-0.00031398"
                           y3="0.00844"
                           yFract="0.0010"
                           z3="6.49266"
                           zFract="0.29219892"/>
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                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.36981"
                           xFract="0.75471682"
                           y3="0.05688"
                           yFract="0.00673934"
                           z3="4.27156"
                           zFract="0.19223942"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03424"
                           xFract="-0.00405687"
                           y3="6.35093"
                           yFract="0.75247986"
                           z3="4.19718"
                           zFract="0.18889199"/>
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                           id="a31"
                           x3="4.24911"
                           xFract="0.50344905"
                           y3="6.35655"
                           yFract="0.75314573"
                           z3="4.2117"
                           zFract="0.18954545"/>
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                           x3="2.09021"
                           xFract="0.24765521"
                           y3="0.05741"
                           yFract="0.00680213"
                           z3="4.20812"
                           zFract="0.18938434"/>
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                           xFract="0.50119194"
                           y3="0.01508"
                           yFract="0.00178673"
                           z3="6.44123"
                           zFract="0.28988434"/>
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                           xFract="0.24726422"
                           y3="4.16982"
                           yFract="0.4940545"
                           z3="4.19945"
                           zFract="0.18899415"/>
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                           xFract="0.5078673"
                           y3="6.30959"
                           yFract="0.74758175"
                           z3="8.54163"
                           zFract="0.38441179"/>
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                           xFract="0.49925355"
                           y3="2.11103"
                           yFract="0.25012204"
                           z3="4.23832"
                           zFract="0.19074347"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.09894"
                           yFract="0.01172275"
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                           y3="6.36668"
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                           z3="6.39859"
                           zFract="0.28796535"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24788033"
                           y3="6.33094"
                           yFract="0.75011137"
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                           xFract="0.0000"
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                           yFract="0.27011493"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.45">
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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="0.24433768"
                           y3="6.27863"
                           yFract="0.74391351"
                           z3="10.03341"
                           zFract="0.4515486"/>
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                           y3="4.1514"
                           yFract="0.49187204"
                           z3="8.56707"
                           zFract="0.38555671"/>
                     <atom elementType="Ni"
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                           x3="0.01218"
                           xFract="0.00144313"
                           y3="4.2168"
                           yFract="0.49962085"
                           z3="6.45901"
                           zFract="0.29068452"/>
                     <atom elementType="Ni"
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                           x3="6.34091"
                           xFract="0.75129265"
                           y3="2.11687"
                           yFract="0.25081398"
                           z3="6.41503"
                           zFract="0.28870522"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00884479"
                           y3="6.31192"
                           yFract="0.74785782"
                           z3="8.5566"
                           zFract="0.38508551"/>
                     <atom elementType="Ni"
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                           x3="-0.01938"
                           xFract="-0.00229621"
                           y3="2.12678"
                           yFract="0.25198815"
                           z3="8.54243"
                           zFract="0.38444779"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22972"
                           xFract="0.50115166"
                           y3="2.13555"
                           yFract="0.25302725"
                           z3="8.52523"
                           zFract="0.38367372"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34933"
                           xFract="0.75229028"
                           y3="0.04399"
                           yFract="0.00521209"
                           z3="8.55285"
                           zFract="0.38491674"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34684"
                           xFract="0.75199526"
                           y3="4.2218"
                           yFract="0.50021327"
                           z3="4.32106"
                           zFract="0.19446715"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35093"
                           xFract="0.75247986"
                           y3="4.18844"
                           yFract="0.49626066"
                           z3="8.47319"
                           zFract="0.38133168"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.08286"
                           xFract="0.24678436"
                           y3="2.12903"
                           yFract="0.25225474"
                           z3="6.45341"
                           zFract="0.29043249"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.04061"
                           xFract="-0.00481161"
                           y3="2.08529"
                           yFract="0.24707227"
                           z3="4.27531"
                           zFract="0.19240819"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20003"
                           xFract="0.49763389"
                           y3="4.21126"
                           yFract="0.49896445"
                           z3="6.42146"
                           zFract="0.2889946"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="-0.00158"
                           xFract="-0.0001872"
                           y3="0.00781"
                           yFract="0.00092536"
                           z3="6.49614"
                           zFract="0.29235554"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.37038"
                           xFract="0.75478436"
                           y3="0.05682"
                           yFract="0.00673223"
                           z3="4.27244"
                           zFract="0.19227903"/>
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                           id="a30"
                           x3="-0.0332"
                           xFract="-0.00393365"
                           y3="6.35117"
                           yFract="0.75250829"
                           z3="4.19913"
                           zFract="0.18897975"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.24758"
                           xFract="0.50326777"
                           y3="6.35645"
                           yFract="0.75313389"
                           z3="4.21312"
                           zFract="0.18960936"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09051"
                           xFract="0.24769076"
                           y3="0.05587"
                           yFract="0.00661967"
                           z3="4.20987"
                           zFract="0.1894631"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23011"
                           xFract="0.50119787"
                           y3="0.01542"
                           yFract="0.00182701"
                           z3="6.44306"
                           zFract="0.2899667"/>
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                           x3="2.0864"
                           xFract="0.24720379"
                           y3="4.17097"
                           yFract="0.49419076"
                           z3="4.20118"
                           zFract="0.18907201"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.28513"
                           xFract="0.50771682"
                           y3="6.31054"
                           yFract="0.74769431"
                           z3="8.54645"
                           zFract="0.38462871"/>
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                           x3="4.21409"
                           xFract="0.49929976"
                           y3="2.11133"
                           yFract="0.25015758"
                           z3="4.23907"
                           zFract="0.19077723"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24881635"
                           y3="0.09804"
                           yFract="0.01161611"
                           z3="8.58977"
                           zFract="0.38657831"/>
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                           x3="6.34313"
                           xFract="0.75155569"
                           y3="6.36721"
                           yFract="0.75440877"
                           z3="6.4030"
                           zFract="0.28816382"/>
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                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09165"
                           xFract="0.24782583"
                           y3="6.33047"
                           yFract="0.75005569"
                           z3="6.2365"
                           zFract="0.28067057"/>
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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="-0.0135"
                           xFract="-0.00159953"
                           y3="2.27851"
                           yFract="0.26996564"
                           z3="6.49506"
                           zFract="0.29230693"/>
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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="0.24548934"
                           y3="-0.02139"
                           yFract="-0.00253436"
                           z3="6.48616"
                           zFract="0.29190639"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="-0.00261493"
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                           zFract="0.19992259"/>
                     <atom elementType="O"
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                           xFract="0.00275237"
                           y3="-0.03187"
                           yFract="-0.00377607"
                           z3="8.63801"
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                     <bond atomRefs2="a22 a54" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.06793"
                           xFract="0.2450154"
                           y3="6.27919"
                           yFract="0.74397986"
                           z3="10.05527"
                           zFract="0.4525324"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.0941"
                           xFract="0.24811611"
                           y3="4.15327"
                           yFract="0.4920936"
                           z3="8.5811"
                           zFract="0.38618812"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01451"
                           xFract="0.00171919"
                           y3="4.22345"
                           yFract="0.50040877"
                           z3="6.47136"
                           zFract="0.29124032"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34215"
                           xFract="0.75143957"
                           y3="2.1164"
                           yFract="0.25075829"
                           z3="6.42336"
                           zFract="0.28908011"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.07679"
                           xFract="-0.00909834"
                           y3="6.31129"
                           yFract="0.74778318"
                           z3="8.57449"
                           zFract="0.38589064"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01894"
                           xFract="-0.00224408"
                           y3="2.12653"
                           yFract="0.25195853"
                           z3="8.55238"
                           zFract="0.38489559"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2300"
                           xFract="0.50118483"
                           y3="2.13465"
                           yFract="0.25292062"
                           z3="8.53303"
                           zFract="0.38402475"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34615"
                           xFract="0.75191351"
                           y3="0.04476"
                           yFract="0.00530332"
                           z3="8.56557"
                           zFract="0.3854892"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34824"
                           xFract="0.75216114"
                           y3="4.22058"
                           yFract="0.50006872"
                           z3="4.32458"
                           zFract="0.19462556"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34633"
                           xFract="0.75193483"
                           y3="4.1883"
                           yFract="0.49624408"
                           z3="8.48312"
                           zFract="0.38177858"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.08456"
                           xFract="0.24698578"
                           y3="2.13012"
                           yFract="0.25238389"
                           z3="6.46286"
                           zFract="0.29085779"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03915"
                           xFract="-0.00463863"
                           y3="2.08498"
                           yFract="0.24703555"
                           z3="4.28013"
                           zFract="0.19262511"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19787"
                           xFract="0.49737796"
                           y3="4.21257"
                           yFract="0.49911967"
                           z3="6.42594"
                           zFract="0.28919622"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0010"
                           xFract="0.00011848"
                           y3="0.00629"
                           yFract="0.00074526"
                           z3="6.50545"
                           zFract="0.29277453"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.37196"
                           xFract="0.75497156"
                           y3="0.05693"
                           yFract="0.00674526"
                           z3="4.27467"
                           zFract="0.19237939"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03123"
                           xFract="-0.00370024"
                           y3="6.35148"
                           yFract="0.75254502"
                           z3="4.20396"
                           zFract="0.18919712"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.24441"
                           xFract="0.50289218"
                           y3="6.35598"
                           yFract="0.7530782"
                           z3="4.21682"
                           zFract="0.18977588"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09128"
                           xFract="0.24778199"
                           y3="0.05284"
                           yFract="0.00626066"
                           z3="4.21429"
                           zFract="0.18966202"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23038"
                           xFract="0.50122986"
                           y3="0.01617"
                           yFract="0.00191588"
                           z3="6.44797"
                           zFract="0.29018767"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08503"
                           xFract="0.24704147"
                           y3="4.17333"
                           yFract="0.49447038"
                           z3="4.20532"
                           zFract="0.18925833"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2818"
                           xFract="0.50732227"
                           y3="6.31308"
                           yFract="0.74799526"
                           z3="8.55858"
                           zFract="0.38517462"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21476"
                           xFract="0.49937915"
                           y3="2.1119"
                           yFract="0.25022512"
                           z3="4.24121"
                           zFract="0.19087354"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10177"
                           xFract="0.24902488"
                           y3="0.09554"
                           yFract="0.01131991"
                           z3="8.60502"
                           zFract="0.38726463"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34478"
                           xFract="0.75175118"
                           y3="6.36852"
                           yFract="0.75456398"
                           z3="6.41389"
                           zFract="0.28865392"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09068"
                           xFract="0.2477109"
                           y3="6.32972"
                           yFract="0.74996682"
                           z3="6.24349"
                           zFract="0.28098515"/>
                     <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="-0.01208"
                           xFract="-0.00143128"
                           y3="2.27614"
                           yFract="0.26968483"
                           z3="6.50355"
                           zFract="0.29268902"/>
                     <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="2.07503"
                           xFract="0.24585664"
                           y3="-0.02358"
                           yFract="-0.00279384"
                           z3="6.50082"
                           zFract="0.29256616"/>
                     <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="-0.00309"
                           xFract="-0.00036611"
                           y3="-0.02267"
                           yFract="-0.00268602"
                           z3="4.45547"
                           zFract="0.2005162"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02217"
                           xFract="0.00262678"
                           y3="-0.03251"
                           yFract="-0.0038519"
                           z3="8.64443"
                           zFract="0.38903825"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25115758"
                           y3="2.11507"
                           yFract="0.25060071"
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                           yFract="0.25425118"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.13687"
                           yFract="0.25318365"
                           z3="6.48497"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           y3="0.01753"
                           yFract="0.00207701"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00066943"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.74770498"
                           y3="2.17467"
                           yFract="0.25766232"
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                           x3="6.32502"
                           xFract="0.74940995"
                           y3="2.12372"
                           yFract="0.25162559"
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                           zFract="0.38697615"/>
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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="0.00523934"
                           y3="6.15774"
                           yFract="0.72959005"
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                           zFract="0.29441404"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="1.96462"
                           xFract="0.23277488"
                           y3="4.24202"
                           yFract="0.502609"
                           z3="6.53146"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00141943"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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               <molecule id="calculation.position.48">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.1100"
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                           xFract="0.0000"
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                           yFract="0.50012322"
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                           y3="4.18864"
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                           z3="8.48955"
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                           xFract="0.0000"
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                           z3="0.0000"
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                           y3="4.2200"
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                           yFract="0.0000"
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                           y3="4.21334"
                           yFract="0.4992109"
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                           yFract="0.00065047"
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                           yFract="0.0000"
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                           y3="0.05768"
                           yFract="0.00683412"
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                           zFract="0.19244194"/>
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                           y3="6.35104"
                           yFract="0.75249289"
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                     <bond atomRefs2="a39 a80" order="S"/>
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <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="2.09585"
                           xFract="0.24832346"
                           y3="6.28449"
                           yFract="0.74460782"
                           z3="10.12335"
                           zFract="0.45559631"/>
                     <atom elementType="Ni"
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                           x3="2.09569"
                           xFract="0.2483045"
                           y3="4.16326"
                           yFract="0.49327725"
                           z3="8.63881"
                           zFract="0.38878533"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02032"
                           xFract="0.00240758"
                           y3="4.23672"
                           yFract="0.50198104"
                           z3="6.52386"
                           zFract="0.29360306"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.35022"
                           xFract="0.75239573"
                           y3="2.11337"
                           yFract="0.25039929"
                           z3="6.46294"
                           zFract="0.29086139"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.08009"
                           xFract="-0.00948934"
                           y3="6.31301"
                           yFract="0.74798697"
                           z3="8.64655"
                           zFract="0.38913366"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01693"
                           xFract="-0.00200592"
                           y3="2.1237"
                           yFract="0.25162322"
                           z3="8.5938"
                           zFract="0.38675968"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2280"
                           xFract="0.50094787"
                           y3="2.13132"
                           yFract="0.25252607"
                           z3="8.57061"
                           zFract="0.38571602"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3325"
                           xFract="0.75029621"
                           y3="0.04523"
                           yFract="0.005359"
                           z3="8.6229"
                           zFract="0.38806931"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35948"
                           xFract="0.75349289"
                           y3="4.22378"
                           yFract="0.50044787"
                           z3="4.34345"
                           zFract="0.1954748"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32763"
                           xFract="0.74971919"
                           y3="4.19071"
                           yFract="0.49652962"
                           z3="8.52809"
                           zFract="0.38380243"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.08802"
                           xFract="0.24739573"
                           y3="2.1328"
                           yFract="0.25270142"
                           z3="6.51115"
                           zFract="0.29303105"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03008"
                           xFract="-0.00356398"
                           y3="2.08333"
                           yFract="0.24684005"
                           z3="4.30432"
                           zFract="0.19371377"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18984"
                           xFract="0.49642654"
                           y3="4.21801"
                           yFract="0.49976422"
                           z3="6.45192"
                           zFract="0.29036544"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01004"
                           xFract="0.00118957"
                           y3="0.00071"
                           yFract="0.00008412"
                           z3="6.55487"
                           zFract="0.29499865"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3813"
                           xFract="0.7560782"
                           y3="0.06213"
                           yFract="0.00736137"
                           z3="4.2844"
                           zFract="0.19281728"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03323"
                           xFract="-0.0039372"
                           y3="6.34834"
                           yFract="0.75217299"
                           z3="4.2233"
                           zFract="0.19006751"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.24199"
                           xFract="0.50260545"
                           y3="6.35045"
                           yFract="0.75242299"
                           z3="4.23493"
                           zFract="0.19059091"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09502"
                           xFract="0.24822512"
                           y3="0.05382"
                           yFract="0.00637678"
                           z3="4.23389"
                           zFract="0.1905441"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23384"
                           xFract="0.50163981"
                           y3="0.01764"
                           yFract="0.00209005"
                           z3="6.47407"
                           zFract="0.29136229"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07798"
                           xFract="0.24620616"
                           y3="4.17467"
                           yFract="0.49462915"
                           z3="4.2201"
                           zFract="0.18992349"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.26523"
                           xFract="0.505359"
                           y3="6.32663"
                           yFract="0.74960071"
                           z3="8.61065"
                           zFract="0.387518"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21249"
                           xFract="0.49911019"
                           y3="2.11143"
                           yFract="0.25016943"
                           z3="4.25476"
                           zFract="0.19148335"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11141"
                           xFract="0.25016706"
                           y3="0.08032"
                           yFract="0.00951659"
                           z3="8.66904"
                           zFract="0.39014581"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35037"
                           xFract="0.75241351"
                           y3="6.37372"
                           yFract="0.75518009"
                           z3="6.4573"
                           zFract="0.29060756"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08957"
                           xFract="0.24757938"
                           y3="6.33347"
                           yFract="0.75041114"
                           z3="6.28299"
                           zFract="0.28276283"/>
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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="-0.0150"
                           xFract="-0.00177725"
                           y3="2.27971"
                           yFract="0.27010782"
                           z3="6.54309"
                           zFract="0.2944685"/>
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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="2.08177"
                           xFract="0.24665521"
                           y3="-0.03464"
                           yFract="-0.00410427"
                           z3="6.56233"
                           zFract="0.29533438"/>
                     <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="0.02448"
                           xFract="0.00290047"
                           y3="-0.02925"
                           yFract="-0.00346564"
                           z3="4.51713"
                           zFract="0.20329118"/>
                     <atom elementType="O"
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                           xFract="0.00195853"
                           y3="-0.03353"
                           yFract="-0.00397275"
                           z3="8.67462"
                           zFract="0.39039694"/>
                     <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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                           x3="2.09951"
                           xFract="0.24875711"
                           y3="2.12402"
                           yFract="0.25166114"
                           z3="4.49012"
                           zFract="0.20207561"/>
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                           x3="2.11787"
                           xFract="0.25093246"
                           y3="2.13684"
                           yFract="0.25318009"
                           z3="8.61789"
                           zFract="0.38784383"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.23771"
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                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.09283"
                           xFract="0.24796564"
                           y3="6.2841"
                           yFract="0.74456161"
                           z3="10.12226"
                           zFract="0.45554725"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.0952"
                           xFract="0.24824645"
                           y3="4.16029"
                           yFract="0.49292536"
                           z3="8.63114"
                           zFract="0.38844014"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01696"
                           xFract="0.00200948"
                           y3="4.22806"
                           yFract="0.50095498"
                           z3="6.51764"
                           zFract="0.29332313"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34968"
                           xFract="0.75233175"
                           y3="2.11393"
                           yFract="0.25046564"
                           z3="6.45912"
                           zFract="0.29068947"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.08002"
                           xFract="-0.00948104"
                           y3="6.31321"
                           yFract="0.74801066"
                           z3="8.63697"
                           zFract="0.38870252"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01724"
                           xFract="-0.00204265"
                           y3="2.12366"
                           yFract="0.25161848"
                           z3="8.58927"
                           zFract="0.38655581"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22726"
                           xFract="0.50086019"
                           y3="2.13216"
                           yFract="0.25262559"
                           z3="8.56679"
                           zFract="0.3855441"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33471"
                           xFract="0.75055806"
                           y3="0.04463"
                           yFract="0.00528791"
                           z3="8.61633"
                           zFract="0.38777363"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35803"
                           xFract="0.75332109"
                           y3="4.22442"
                           yFract="0.5005237"
                           z3="4.34291"
                           zFract="0.1954505"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33047"
                           xFract="0.75005569"
                           y3="4.19125"
                           yFract="0.4965936"
                           z3="8.52273"
                           zFract="0.38356121"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.08637"
                           xFract="0.24720024"
                           y3="2.13187"
                           yFract="0.25259123"
                           z3="6.5068"
                           zFract="0.29283528"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0305"
                           xFract="-0.00361374"
                           y3="2.08317"
                           yFract="0.24682109"
                           z3="4.30244"
                           zFract="0.19362916"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19147"
                           xFract="0.49661967"
                           y3="4.21693"
                           yFract="0.49963626"
                           z3="6.45091"
                           zFract="0.29031998"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00776"
                           xFract="0.00091943"
                           y3="0.00149"
                           yFract="0.00017654"
                           z3="6.55139"
                           zFract="0.29484203"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.38086"
                           xFract="0.75602607"
                           y3="0.06226"
                           yFract="0.00737678"
                           z3="4.28365"
                           zFract="0.19278353"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03384"
                           xFract="-0.00400948"
                           y3="6.34904"
                           yFract="0.75225592"
                           z3="4.22013"
                           zFract="0.18992484"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.24409"
                           xFract="0.50285427"
                           y3="6.35115"
                           yFract="0.75250592"
                           z3="4.23309"
                           zFract="0.1905081"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09401"
                           xFract="0.24810545"
                           y3="0.05595"
                           yFract="0.00662915"
                           z3="4.23144"
                           zFract="0.19043384"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23392"
                           xFract="0.50164929"
                           y3="0.01703"
                           yFract="0.00201777"
                           z3="6.47173"
                           zFract="0.29125698"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07888"
                           xFract="0.2463128"
                           y3="4.17256"
                           yFract="0.49437915"
                           z3="4.21777"
                           zFract="0.18981863"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.26855"
                           xFract="0.50575237"
                           y3="6.32458"
                           yFract="0.74935782"
                           z3="8.60398"
                           zFract="0.38721782"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21125"
                           xFract="0.49896327"
                           y3="2.11088"
                           yFract="0.25010427"
                           z3="4.25429"
                           zFract="0.1914622"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10992"
                           xFract="0.24999052"
                           y3="0.08286"
                           yFract="0.00981754"
                           z3="8.66092"
                           zFract="0.38978038"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34917"
                           xFract="0.75227133"
                           y3="6.37307"
                           yFract="0.75510308"
                           z3="6.45274"
                           zFract="0.29040234"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09032"
                           xFract="0.24766825"
                           y3="6.3346"
                           yFract="0.75054502"
                           z3="6.2789"
                           zFract="0.28257876"/>
                     <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="-0.01589"
                           xFract="-0.0018827"
                           y3="2.28303"
                           yFract="0.27050118"
                           z3="6.54032"
                           zFract="0.29434383"/>
                     <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="2.08069"
                           xFract="0.24652725"
                           y3="-0.03321"
                           yFract="-0.00393483"
                           z3="6.55576"
                           zFract="0.2950387"/>
                     <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="0.02159"
                           xFract="0.00255806"
                           y3="-0.02975"
                           yFract="-0.00352488"
                           z3="4.51239"
                           zFract="0.20307786"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01698"
                           xFract="0.00201185"
                           y3="-0.03331"
                           yFract="-0.00394668"
                           z3="8.67273"
                           zFract="0.39031188"/>
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                           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="2.10348"
                           xFract="0.24922749"
                           y3="2.12247"
                           yFract="0.25147749"
                           z3="4.48554"
                           zFract="0.20186949"/>
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                           xFract="0.25107583"
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                           yFract="0.25364336"
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                           zFract="0.38758821"/>
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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="0.50195498"
                           y3="2.14165"
                           yFract="0.25375"
                           z3="6.50904"
                           zFract="0.29293609"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.50378791"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               </molecule>
               <molecule id="calculation.position.53">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.24857464"
                           y3="6.28528"
                           yFract="0.74470142"
                           z3="10.14202"
                           zFract="0.45643654"/>
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                           y3="4.15995"
                           yFract="0.49288507"
                           z3="8.64009"
                           zFract="0.38884293"/>
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                           xFract="0.00176185"
                           y3="4.22215"
                           yFract="0.50025474"
                           z3="6.52667"
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                     <atom elementType="Ni"
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                           x3="6.35156"
                           xFract="0.7525545"
                           y3="2.11364"
                           yFract="0.25043128"
                           z3="6.46693"
                           zFract="0.29104095"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           y3="6.31397"
                           yFract="0.74810071"
                           z3="8.64816"
                           zFract="0.38920612"/>
                     <atom elementType="Ni"
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                           x3="-0.01699"
                           xFract="-0.00201303"
                           y3="2.12273"
                           yFract="0.25150829"
                           z3="8.59683"
                           zFract="0.38689604"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22578"
                           xFract="0.50068483"
                           y3="2.1321"
                           yFract="0.25261848"
                           z3="8.57399"
                           zFract="0.38586814"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33304"
                           xFract="0.75036019"
                           y3="0.0441"
                           yFract="0.00522512"
                           z3="8.62644"
                           zFract="0.38822862"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35983"
                           xFract="0.75353436"
                           y3="4.22614"
                           yFract="0.50072749"
                           z3="4.34811"
                           zFract="0.19568452"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32797"
                           xFract="0.74975948"
                           y3="4.19262"
                           yFract="0.49675592"
                           z3="8.53042"
                           zFract="0.38390729"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.08554"
                           xFract="0.2471019"
                           y3="2.13162"
                           yFract="0.25256161"
                           z3="6.51669"
                           zFract="0.29328038"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.02819"
                           xFract="-0.00334005"
                           y3="2.08247"
                           yFract="0.24673815"
                           z3="4.30775"
                           zFract="0.19386814"/>
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                           id="a24"
                           x3="4.19087"
                           xFract="0.49654858"
                           y3="4.21736"
                           yFract="0.4996872"
                           z3="6.45777"
                           zFract="0.29062871"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
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                           xFract="0.00093839"
                           y3="0.00067"
                           yFract="0.00007938"
                           z3="6.56264"
                           zFract="0.29534833"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.38325"
                           xFract="0.75630924"
                           y3="0.06401"
                           yFract="0.00758412"
                           z3="4.2858"
                           zFract="0.19288029"/>
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                           id="a30"
                           x3="-0.03516"
                           xFract="-0.00416588"
                           y3="6.34887"
                           yFract="0.75223578"
                           z3="4.22244"
                           zFract="0.1900288"/>
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                           xFract="0.50305332"
                           y3="6.35025"
                           yFract="0.75239929"
                           z3="4.23657"
                           zFract="0.19066472"/>
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                           xFract="0.24810427"
                           y3="0.05872"
                           yFract="0.00695735"
                           z3="4.23467"
                           zFract="0.19057921"/>
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                           xFract="0.50178791"
                           y3="0.01678"
                           yFract="0.00198815"
                           z3="6.47709"
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                           y3="4.17053"
                           yFract="0.49413863"
                           z3="4.21964"
                           zFract="0.18990279"/>
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                           xFract="0.50559953"
                           y3="6.32639"
                           yFract="0.74957227"
                           z3="8.61236"
                           zFract="0.38759496"/>
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                           xFract="0.49870972"
                           y3="2.11009"
                           yFract="0.25001066"
                           z3="4.25793"
                           zFract="0.19162601"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0811"
                           yFract="0.009609"
                           z3="8.67132"
                           zFract="0.39024842"/>
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                           xFract="0.75231043"
                           y3="6.37392"
                           yFract="0.75520379"
                           z3="6.46087"
                           zFract="0.29076823"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24772986"
                           y3="6.33706"
                           yFract="0.75083649"
                           z3="6.28639"
                           zFract="0.28291584"/>
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                     <bond atomRefs2="a18 a77" order="S"/>
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                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.1029"
                           xFract="0.24915877"
                           y3="6.28723"
                           yFract="0.74493246"
                           z3="10.15221"
                           zFract="0.45689514"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09453"
                           xFract="0.24816706"
                           y3="4.15852"
                           yFract="0.49271564"
                           z3="8.64699"
                           zFract="0.38915347"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01273"
                           xFract="0.00150829"
                           y3="4.21684"
                           yFract="0.49962559"
                           z3="6.53476"
                           zFract="0.29409361"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3527"
                           xFract="0.75268957"
                           y3="2.11337"
                           yFract="0.25039929"
                           z3="6.4740"
                           zFract="0.29135914"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.08188"
                           xFract="-0.00970142"
                           y3="6.31414"
                           yFract="0.74812085"
                           z3="8.65632"
                           zFract="0.38957336"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01727"
                           xFract="-0.00204621"
                           y3="2.12176"
                           yFract="0.25139336"
                           z3="8.60405"
                           zFract="0.38722097"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22391"
                           xFract="0.50046327"
                           y3="2.13249"
                           yFract="0.25266469"
                           z3="8.58066"
                           zFract="0.38616832"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33212"
                           xFract="0.75025118"
                           y3="0.04338"
                           yFract="0.00513981"
                           z3="8.63529"
                           zFract="0.38862691"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36068"
                           xFract="0.75363507"
                           y3="4.22766"
                           yFract="0.50090758"
                           z3="4.35382"
                           zFract="0.19594149"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32667"
                           xFract="0.74960545"
                           y3="4.19428"
                           yFract="0.49695261"
                           z3="8.53705"
                           zFract="0.38420567"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.08405"
                           xFract="0.24692536"
                           y3="2.1310"
                           yFract="0.25248815"
                           z3="6.52566"
                           zFract="0.29368407"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02609"
                           xFract="-0.00309123"
                           y3="2.08129"
                           yFract="0.24659834"
                           z3="4.31278"
                           zFract="0.19409451"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19081"
                           xFract="0.49654147"
                           y3="4.21717"
                           yFract="0.49966469"
                           z3="6.4654"
                           zFract="0.2909721"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00711"
                           xFract="0.00084242"
                           y3="-0.0003"
                           yFract="-0.00003555"
                           z3="6.57393"
                           zFract="0.29585644"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.38591"
                           xFract="0.75662441"
                           y3="0.06605"
                           yFract="0.00782583"
                           z3="4.2879"
                           zFract="0.1929748"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03588"
                           xFract="-0.00425118"
                           y3="6.34938"
                           yFract="0.75229621"
                           z3="4.2237"
                           zFract="0.19008551"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.24798"
                           xFract="0.50331517"
                           y3="6.34996"
                           yFract="0.75236493"
                           z3="4.23951"
                           zFract="0.19079703"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09315"
                           xFract="0.24800355"
                           y3="0.06204"
                           yFract="0.00735071"
                           z3="4.2369"
                           zFract="0.19067957"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23643"
                           xFract="0.50194668"
                           y3="0.01643"
                           yFract="0.00194668"
                           z3="6.48218"
                           zFract="0.29172727"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07685"
                           xFract="0.24607227"
                           y3="4.16796"
                           yFract="0.49383412"
                           z3="4.22076"
                           zFract="0.1899532"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.26755"
                           xFract="0.50563389"
                           y3="6.32716"
                           yFract="0.74966351"
                           z3="8.6189"
                           zFract="0.38788929"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.20644"
                           xFract="0.49839336"
                           y3="2.1091"
                           yFract="0.24989336"
                           z3="4.26209"
                           zFract="0.19181323"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11183"
                           xFract="0.25021682"
                           y3="0.08079"
                           yFract="0.00957227"
                           z3="8.67962"
                           zFract="0.39062196"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34983"
                           xFract="0.75234953"
                           y3="6.37468"
                           yFract="0.75529384"
                           z3="6.46818"
                           zFract="0.29109721"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09107"
                           xFract="0.24775711"
                           y3="6.33991"
                           yFract="0.75117417"
                           z3="6.2918"
                           zFract="0.28315932"/>
                     <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="-0.02024"
                           xFract="-0.0023981"
                           y3="2.29315"
                           yFract="0.27170024"
                           z3="6.55855"
                           zFract="0.29516427"/>
                     <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="2.08202"
                           xFract="0.24668483"
                           y3="-0.03562"
                           yFract="-0.00422038"
                           z3="6.57786"
                           zFract="0.2960333"/>
                     <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="0.03134"
                           xFract="0.00371327"
                           y3="-0.03537"
                           yFract="-0.00419076"
                           z3="4.53998"
                           zFract="0.20431953"/>
                     <atom elementType="O"
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                           x3="0.01469"
                           xFract="0.00174052"
                           y3="-0.03306"
                           yFract="-0.00391706"
                           z3="8.68778"
                           zFract="0.3909892"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.12438"
                           yFract="0.25170379"
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                           xFract="0.25089218"
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                           yFract="0.25423578"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50210782"
                           y3="2.14391"
                           yFract="0.25401777"
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                           zFract="0.29352115"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.7533673"
                           y3="0.01286"
                           yFract="0.0015237"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49717773"
                           y3="0.00872"
                           yFract="0.00103318"
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                           xFract="0.4986173"
                           y3="-0.00229"
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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="6.32194"
                           xFract="0.74904502"
                           y3="2.14536"
                           yFract="0.25418957"
                           z3="4.2992"
                           zFract="0.19348335"/>
                     <atom elementType="O"
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                           x3="6.31925"
                           xFract="0.7487263"
                           y3="2.12822"
                           yFract="0.25215877"
                           z3="8.64758"
                           zFract="0.38918002"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00586019"
                           y3="6.14915"
                           yFract="0.72857227"
                           z3="6.62253"
                           zFract="0.29804365"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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               <molecule id="calculation.position.56">
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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="0.0000"
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                           y3="4.19458"
                           yFract="0.49698815"
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                           z3="0.0000"
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                           y3="0.06643"
                           yFract="0.00787085"
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                           zFract="0.19299235"/>
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                           yFract="0.75230806"
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                           yFract="0.752359"
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                     <bond atomRefs2="a36 a77" order="S"/>
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                     <bond atomRefs2="a37 a59" order="S"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="2.10466"
                           xFract="0.2493673"
                           y3="6.28792"
                           yFract="0.74501422"
                           z3="10.15582"
                           zFract="0.45705761"/>
                     <atom elementType="Ni"
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                           x3="2.09432"
                           xFract="0.24814218"
                           y3="4.15801"
                           yFract="0.49265521"
                           z3="8.64944"
                           zFract="0.38926373"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01197"
                           xFract="0.00141825"
                           y3="4.21496"
                           yFract="0.49940284"
                           z3="6.53764"
                           zFract="0.29422322"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3531"
                           xFract="0.75273697"
                           y3="2.11327"
                           yFract="0.25038744"
                           z3="6.47652"
                           zFract="0.29147255"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.0822"
                           xFract="-0.00973934"
                           y3="6.3142"
                           yFract="0.74812796"
                           z3="8.65922"
                           zFract="0.38970387"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01737"
                           xFract="-0.00205806"
                           y3="2.12141"
                           yFract="0.2513519"
                           z3="8.60661"
                           zFract="0.38733618"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22324"
                           xFract="0.50038389"
                           y3="2.13264"
                           yFract="0.25268246"
                           z3="8.58303"
                           zFract="0.38627498"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33179"
                           xFract="0.75021209"
                           y3="0.04313"
                           yFract="0.00511019"
                           z3="8.63843"
                           zFract="0.38876823"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36098"
                           xFract="0.75367062"
                           y3="4.2282"
                           yFract="0.50097156"
                           z3="4.35585"
                           zFract="0.19603285"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32621"
                           xFract="0.74955095"
                           y3="4.19487"
                           yFract="0.49702251"
                           z3="8.53941"
                           zFract="0.38431188"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.08352"
                           xFract="0.24686256"
                           y3="2.13078"
                           yFract="0.25246209"
                           z3="6.52884"
                           zFract="0.29382718"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02535"
                           xFract="-0.00300355"
                           y3="2.08087"
                           yFract="0.24654858"
                           z3="4.31456"
                           zFract="0.19417462"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19079"
                           xFract="0.4965391"
                           y3="4.2171"
                           yFract="0.4996564"
                           z3="6.46811"
                           zFract="0.29109406"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00682"
                           xFract="0.00080806"
                           y3="-0.00064"
                           yFract="-0.00007583"
                           z3="6.57795"
                           zFract="0.29603735"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.38686"
                           xFract="0.75673697"
                           y3="0.06678"
                           yFract="0.00791232"
                           z3="4.28865"
                           zFract="0.19300855"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03613"
                           xFract="-0.00428081"
                           y3="6.34957"
                           yFract="0.75231872"
                           z3="4.22415"
                           zFract="0.19010576"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.24876"
                           xFract="0.50340758"
                           y3="6.34986"
                           yFract="0.75235308"
                           z3="4.24056"
                           zFract="0.19084428"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09285"
                           xFract="0.24796801"
                           y3="0.06322"
                           yFract="0.00749052"
                           z3="4.23769"
                           zFract="0.19071512"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2369"
                           xFract="0.50200237"
                           y3="0.01631"
                           yFract="0.00193246"
                           z3="6.48399"
                           zFract="0.29180873"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07653"
                           xFract="0.24603436"
                           y3="4.16705"
                           yFract="0.4937263"
                           z3="4.22116"
                           zFract="0.1899712"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.26765"
                           xFract="0.50564573"
                           y3="6.32743"
                           yFract="0.7496955"
                           z3="8.62122"
                           zFract="0.3879937"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2055"
                           xFract="0.49828199"
                           y3="2.10875"
                           yFract="0.2498519"
                           z3="4.26357"
                           zFract="0.19187984"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11206"
                           xFract="0.25024408"
                           y3="0.08068"
                           yFract="0.00955924"
                           z3="8.68257"
                           zFract="0.39075473"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34994"
                           xFract="0.75236256"
                           y3="6.37494"
                           yFract="0.75532464"
                           z3="6.47078"
                           zFract="0.29121422"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09115"
                           xFract="0.24776659"
                           y3="6.34092"
                           yFract="0.75129384"
                           z3="6.29372"
                           zFract="0.28324572"/>
                     <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="-0.02109"
                           xFract="-0.00249882"
                           y3="2.29499"
                           yFract="0.27191825"
                           z3="6.56182"
                           zFract="0.29531143"/>
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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="2.08219"
                           xFract="0.24670498"
                           y3="-0.03585"
                           yFract="-0.00424763"
                           z3="6.58166"
                           zFract="0.29620432"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.03296"
                           xFract="0.00390521"
                           y3="-0.03644"
                           yFract="-0.00431754"
                           z3="4.54496"
                           zFract="0.20454365"/>
                     <atom elementType="O"
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                           xFract="0.0016955"
                           y3="-0.03296"
                           yFract="-0.00390521"
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                           zFract="0.39111611"/>
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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="2.10176"
                           xFract="0.2490237"
                           y3="2.12471"
                           yFract="0.25174289"
                           z3="4.50483"
                           zFract="0.20273762"/>
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                           x3="2.11733"
                           xFract="0.25086848"
                           y3="2.14691"
                           yFract="0.25437322"
                           z3="8.6284"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.23793"
                           xFract="0.50212441"
                           y3="2.14431"
                           yFract="0.25406517"
                           z3="6.52448"
                           zFract="0.29363096"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.1148"
                           xFract="0.25056872"
                           y3="6.29237"
                           yFract="0.74554147"
                           z3="10.19978"
                           zFract="0.459036"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09027"
                           xFract="0.24766232"
                           y3="4.15459"
                           yFract="0.49225"
                           z3="8.66359"
                           zFract="0.38990054"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01306"
                           xFract="0.00154739"
                           y3="4.21984"
                           yFract="0.49998104"
                           z3="6.55641"
                           zFract="0.29506796"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.35141"
                           xFract="0.75253673"
                           y3="2.11191"
                           yFract="0.2502263"
                           z3="6.49197"
                           zFract="0.29216787"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.08283"
                           xFract="-0.00981398"
                           y3="6.31115"
                           yFract="0.74776659"
                           z3="8.67104"
                           zFract="0.39023582"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.02081"
                           xFract="-0.00246564"
                           y3="2.1198"
                           yFract="0.25116114"
                           z3="8.62509"
                           zFract="0.38816787"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21851"
                           xFract="0.49982346"
                           y3="2.13474"
                           yFract="0.25293128"
                           z3="8.59875"
                           zFract="0.38698245"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33127"
                           xFract="0.75015047"
                           y3="0.04163"
                           yFract="0.00493246"
                           z3="8.65801"
                           zFract="0.38964941"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35893"
                           xFract="0.75342773"
                           y3="4.22913"
                           yFract="0.50108175"
                           z3="4.37088"
                           zFract="0.19670927"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32741"
                           xFract="0.74969313"
                           y3="4.19863"
                           yFract="0.49746801"
                           z3="8.55421"
                           zFract="0.38497795"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07862"
                           xFract="0.24628199"
                           y3="2.12874"
                           yFract="0.25222038"
                           z3="6.54694"
                           zFract="0.29464176"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02216"
                           xFract="-0.00262559"
                           y3="2.07574"
                           yFract="0.24594076"
                           z3="4.32557"
                           zFract="0.19467012"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19147"
                           xFract="0.49661967"
                           y3="4.21451"
                           yFract="0.49934953"
                           z3="6.48959"
                           zFract="0.29206076"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00284"
                           xFract="0.00033649"
                           y3="-0.00444"
                           yFract="-0.00052607"
                           z3="6.6062"
                           zFract="0.29730873"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.39439"
                           xFract="0.75762915"
                           y3="0.07217"
                           yFract="0.00855095"
                           z3="4.29325"
                           zFract="0.19321557"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03325"
                           xFract="-0.00393957"
                           y3="6.35359"
                           yFract="0.75279502"
                           z3="4.22398"
                           zFract="0.19009811"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2535"
                           xFract="0.50396919"
                           y3="6.35237"
                           yFract="0.75265047"
                           z3="4.24544"
                           zFract="0.19106391"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.0874"
                           xFract="0.24732227"
                           y3="0.07044"
                           yFract="0.00834597"
                           z3="4.23922"
                           zFract="0.19078398"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24023"
                           xFract="0.50239692"
                           y3="0.01594"
                           yFract="0.00188863"
                           z3="6.49605"
                           zFract="0.29235149"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07494"
                           xFract="0.24584597"
                           y3="4.16165"
                           yFract="0.49308649"
                           z3="4.22187"
                           zFract="0.19000315"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.27127"
                           xFract="0.50607464"
                           y3="6.32549"
                           yFract="0.74946564"
                           z3="8.63321"
                           zFract="0.3885333"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19894"
                           xFract="0.49750474"
                           y3="2.10617"
                           yFract="0.24954621"
                           z3="4.27532"
                           zFract="0.19240864"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11198"
                           xFract="0.2502346"
                           y3="0.08408"
                           yFract="0.00996209"
                           z3="8.69783"
                           zFract="0.39144149"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35192"
                           xFract="0.75259716"
                           y3="6.37678"
                           yFract="0.75554265"
                           z3="6.48583"
                           zFract="0.29189154"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08896"
                           xFract="0.24750711"
                           y3="6.34712"
                           yFract="0.75202844"
                           z3="6.29701"
                           zFract="0.28339379"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.02822"
                           xFract="-0.0033436"
                           y3="2.30117"
                           yFract="0.27265047"
                           z3="6.58554"
                           zFract="0.29637894"/>
                     <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="2.08196"
                           xFract="0.24667773"
                           y3="-0.03269"
                           yFract="-0.00387322"
                           z3="6.60773"
                           zFract="0.29737759"/>
                     <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="0.04245"
                           xFract="0.00502962"
                           y3="-0.04333"
                           yFract="-0.00513389"
                           z3="4.58362"
                           zFract="0.20628353"/>
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                           id="a48"
                           x3="0.01262"
                           xFract="0.00149526"
                           y3="-0.03063"
                           yFract="-0.00362915"
                           z3="8.71396"
                           zFract="0.39216742"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24948104"
                           y3="2.12848"
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                           yFract="0.2500"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.61">
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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="0.25079028"
                           y3="6.29377"
                           yFract="0.74570735"
                           z3="10.20503"
                           zFract="0.45927228"/>
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                           xFract="0.24749526"
                           y3="4.15716"
                           yFract="0.4925545"
                           z3="8.66903"
                           zFract="0.39014536"/>
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                           xFract="0.00181635"
                           y3="4.22475"
                           yFract="0.5005628"
                           z3="6.56064"
                           zFract="0.29525833"/>
                     <atom elementType="Ni"
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                           x3="6.34924"
                           xFract="0.75227962"
                           y3="2.11189"
                           yFract="0.25022393"
                           z3="6.49546"
                           zFract="0.29232493"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.08118"
                           xFract="-0.00961848"
                           y3="6.30912"
                           yFract="0.74752607"
                           z3="8.6740"
                           zFract="0.39036904"/>
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                           x3="-0.02277"
                           xFract="-0.00269787"
                           y3="2.1202"
                           yFract="0.25120853"
                           z3="8.63033"
                           zFract="0.38840369"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21829"
                           xFract="0.49979739"
                           y3="2.13509"
                           yFract="0.25297275"
                           z3="8.60336"
                           zFract="0.38718992"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33082"
                           xFract="0.75009716"
                           y3="0.04169"
                           yFract="0.00493957"
                           z3="8.66353"
                           zFract="0.38989784"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35766"
                           xFract="0.75327725"
                           y3="4.22753"
                           yFract="0.50089218"
                           z3="4.37433"
                           zFract="0.19686454"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32918"
                           xFract="0.74990284"
                           y3="4.1984"
                           yFract="0.49744076"
                           z3="8.55874"
                           zFract="0.38518182"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.0770"
                           xFract="0.24609005"
                           y3="2.12849"
                           yFract="0.25219076"
                           z3="6.55011"
                           zFract="0.29478443"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00271564"
                           y3="2.07373"
                           yFract="0.24570261"
                           z3="4.32786"
                           zFract="0.19477318"/>
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                           id="a24"
                           x3="4.19116"
                           xFract="0.49658294"
                           y3="4.21377"
                           yFract="0.49926185"
                           z3="6.49528"
                           zFract="0.29231683"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
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                           xFract="0.00034242"
                           y3="-0.00554"
                           yFract="-0.0006564"
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                           zFract="0.29764761"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="6.39652"
                           xFract="0.75788152"
                           y3="0.07271"
                           yFract="0.00861493"
                           z3="4.29366"
                           zFract="0.19323402"/>
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                           id="a30"
                           x3="-0.03116"
                           xFract="-0.00369194"
                           y3="6.35507"
                           yFract="0.75297038"
                           z3="4.22267"
                           zFract="0.19003915"/>
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                           x3="4.25358"
                           xFract="0.50397867"
                           y3="6.3545"
                           yFract="0.75290284"
                           z3="4.24573"
                           zFract="0.19107696"/>
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                           x3="2.08542"
                           xFract="0.24708768"
                           y3="0.07096"
                           yFract="0.00840758"
                           z3="4.23821"
                           zFract="0.19073852"/>
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                           xFract="0.50240521"
                           y3="0.0161"
                           yFract="0.00190758"
                           z3="6.49965"
                           zFract="0.2925135"/>
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                           y3="4.16197"
                           yFract="0.49312441"
                           z3="4.22164"
                           zFract="0.1899928"/>
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                           y3="6.3242"
                           yFract="0.7493128"
                           z3="8.63626"
                           zFract="0.38867057"/>
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                           xFract="0.49750948"
                           y3="2.10582"
                           yFract="0.24950474"
                           z3="4.27813"
                           zFract="0.1925351"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.08499"
                           yFract="0.01006991"
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                           zFract="0.39159991"/>
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                           xFract="0.75265284"
                           y3="6.37723"
                           yFract="0.75559597"
                           z3="6.48762"
                           zFract="0.2919721"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2474064"
                           y3="6.34773"
                           yFract="0.75210071"
                           z3="6.29418"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00345024"
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                           yFract="0.27254976"
                           z3="6.59166"
                           zFract="0.29665437"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24649289"
                           y3="-0.03104"
                           yFract="-0.00367773"
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                           zFract="0.29767462"/>
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                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a54" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.11794"
                           xFract="0.25094076"
                           y3="6.2949"
                           yFract="0.74584123"
                           z3="10.2162"
                           zFract="0.45977498"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.08743"
                           xFract="0.24732583"
                           y3="4.16148"
                           yFract="0.49306635"
                           z3="8.67571"
                           zFract="0.39044599"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01739"
                           xFract="0.00206043"
                           y3="4.22876"
                           yFract="0.50103791"
                           z3="6.56457"
                           zFract="0.29543519"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34654"
                           xFract="0.75195972"
                           y3="2.11214"
                           yFract="0.25025355"
                           z3="6.49886"
                           zFract="0.29247795"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.07855"
                           xFract="-0.00930687"
                           y3="6.30675"
                           yFract="0.74724526"
                           z3="8.67749"
                           zFract="0.3905261"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.02502"
                           xFract="-0.00296445"
                           y3="2.1212"
                           yFract="0.25132701"
                           z3="8.63576"
                           zFract="0.38864806"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21845"
                           xFract="0.49981635"
                           y3="2.13536"
                           yFract="0.25300474"
                           z3="8.60853"
                           zFract="0.38742259"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33018"
                           xFract="0.75002133"
                           y3="0.04179"
                           yFract="0.00495142"
                           z3="8.66927"
                           zFract="0.39015617"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35632"
                           xFract="0.75311848"
                           y3="4.22519"
                           yFract="0.50061493"
                           z3="4.37769"
                           zFract="0.19701575"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33172"
                           xFract="0.75020379"
                           y3="4.19772"
                           yFract="0.49736019"
                           z3="8.56384"
                           zFract="0.38541134"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07505"
                           xFract="0.245859"
                           y3="2.1285"
                           yFract="0.25219194"
                           z3="6.55291"
                           zFract="0.29491044"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02444"
                           xFract="-0.00289573"
                           y3="2.07143"
                           yFract="0.24543009"
                           z3="4.33004"
                           zFract="0.19487129"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19051"
                           xFract="0.49650592"
                           y3="4.21314"
                           yFract="0.4991872"
                           z3="6.50106"
                           zFract="0.29257696"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00363"
                           xFract="0.00043009"
                           y3="-0.00653"
                           yFract="-0.0007737"
                           z3="6.62193"
                           zFract="0.29801665"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.39873"
                           xFract="0.75814336"
                           y3="0.07256"
                           yFract="0.00859716"
                           z3="4.29356"
                           zFract="0.19322952"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.02891"
                           xFract="-0.00342536"
                           y3="6.35666"
                           yFract="0.75315877"
                           z3="4.22065"
                           zFract="0.18994824"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.25329"
                           xFract="0.50394431"
                           y3="6.35743"
                           yFract="0.75325"
                           z3="4.24555"
                           zFract="0.19106886"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08327"
                           xFract="0.24683294"
                           y3="0.07121"
                           yFract="0.0084372"
                           z3="4.23652"
                           zFract="0.19066247"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23976"
                           xFract="0.50234123"
                           y3="0.01627"
                           yFract="0.00192773"
                           z3="6.50383"
                           zFract="0.29270162"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07451"
                           xFract="0.24579502"
                           y3="4.16305"
                           yFract="0.49325237"
                           z3="4.22124"
                           zFract="0.1899748"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.26998"
                           xFract="0.5059218"
                           y3="6.32253"
                           yFract="0.74911493"
                           z3="8.6395"
                           zFract="0.38881638"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19986"
                           xFract="0.49761374"
                           y3="2.10557"
                           yFract="0.24947512"
                           z3="4.28076"
                           zFract="0.19265347"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11233"
                           xFract="0.25027607"
                           y3="0.08568"
                           yFract="0.01015166"
                           z3="8.70507"
                           zFract="0.39176733"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35264"
                           xFract="0.75268246"
                           y3="6.37764"
                           yFract="0.75564455"
                           z3="6.48827"
                           zFract="0.29200135"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08742"
                           xFract="0.24732464"
                           y3="6.34803"
                           yFract="0.75213626"
                           z3="6.28987"
                           zFract="0.28307246"/>
                     <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="-0.02955"
                           xFract="-0.00350118"
                           y3="2.2992"
                           yFract="0.27241706"
                           z3="6.59781"
                           zFract="0.29693114"/>
                     <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="2.07796"
                           xFract="0.24620379"
                           y3="-0.02954"
                           yFract="-0.0035"
                           z3="6.62092"
                           zFract="0.2979712"/>
                     <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="0.04567"
                           xFract="0.00541114"
                           y3="-0.04503"
                           yFract="-0.00533531"
                           z3="4.60715"
                           zFract="0.20734248"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01233"
                           xFract="0.0014609"
                           y3="-0.0275"
                           yFract="-0.00325829"
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                           zFract="0.39279253"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.2528827"
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                           z3="8.64773"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.23150118"
                           y3="4.25635"
                           yFract="0.50430687"
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                           yFract="0.5000"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <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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                           xFract="0.25097867"
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                           yFract="0.49323104"
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                           y3="4.22985"
                           yFract="0.50116706"
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                     <atom elementType="Ni"
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                           y3="2.11224"
                           yFract="0.2502654"
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                           yFract="0.5000"
                           z3="0.0000"
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                           yFract="0.2513673"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.49982583"
                           y3="2.13543"
                           yFract="0.25301303"
                           z3="8.61007"
                           zFract="0.3874919"/>
                     <atom elementType="Mg"
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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="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                     <atom elementType="Mg"
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                           xFract="0.5000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.04183"
                           yFract="0.00495616"
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                           xFract="0.75307109"
                           y3="4.22445"
                           yFract="0.50052725"
                           z3="4.37866"
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                           xFract="0.75029858"
                           y3="4.19748"
                           yFract="0.49733175"
                           z3="8.56536"
                           zFract="0.38547975"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="2.12852"
                           yFract="0.25219431"
                           z3="6.55369"
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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="0.7500"
                           z3="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.24534834"
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                           y3="4.21297"
                           yFract="0.49916706"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75821919"
                           y3="0.07246"
                           yFract="0.00858531"
                           z3="4.29349"
                           zFract="0.19322637"/>
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                           xFract="-0.00334597"
                           y3="6.35713"
                           yFract="0.75321445"
                           z3="4.22001"
                           zFract="0.18991944"/>
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                           y3="6.35834"
                           yFract="0.75335782"
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                           zFract="0.19106481"/>
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                           y3="0.07126"
                           yFract="0.00844313"
                           z3="4.23597"
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                           y3="0.01632"
                           yFract="0.00193365"
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                           yFract="0.49329621"
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                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
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                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="2.11726"
                           xFract="0.25086019"
                           y3="6.29617"
                           yFract="0.74599171"
                           z3="10.22286"
                           zFract="0.46007471"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.08642"
                           xFract="0.24720616"
                           y3="4.16847"
                           yFract="0.49389455"
                           z3="8.68555"
                           zFract="0.39088884"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01463"
                           xFract="0.00173341"
                           y3="4.2219"
                           yFract="0.50022512"
                           z3="6.56645"
                           zFract="0.2955198"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34362"
                           xFract="0.75161374"
                           y3="2.11329"
                           yFract="0.25038981"
                           z3="6.50246"
                           zFract="0.29263996"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.07437"
                           xFract="-0.00881161"
                           y3="6.30516"
                           yFract="0.74705687"
                           z3="8.68275"
                           zFract="0.39076283"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.02693"
                           xFract="-0.00319076"
                           y3="2.12409"
                           yFract="0.25166943"
                           z3="8.64146"
                           zFract="0.38890459"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21862"
                           xFract="0.49983649"
                           y3="2.13545"
                           yFract="0.2530154"
                           z3="8.61585"
                           zFract="0.38775203"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32925"
                           xFract="0.74991114"
                           y3="0.04091"
                           yFract="0.00484716"
                           z3="8.67429"
                           zFract="0.39038209"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35637"
                           xFract="0.75312441"
                           y3="4.22229"
                           yFract="0.50027133"
                           z3="4.38115"
                           zFract="0.19717147"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33631"
                           xFract="0.75074763"
                           y3="4.19716"
                           yFract="0.49729384"
                           z3="8.57068"
                           zFract="0.38571917"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07214"
                           xFract="0.24551422"
                           y3="2.12982"
                           yFract="0.25234834"
                           z3="6.55594"
                           zFract="0.2950468"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02755"
                           xFract="-0.00326422"
                           y3="2.06848"
                           yFract="0.24508057"
                           z3="4.33233"
                           zFract="0.19497435"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18868"
                           xFract="0.4962891"
                           y3="4.21356"
                           yFract="0.49923697"
                           z3="6.50665"
                           zFract="0.29282853"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00625"
                           xFract="0.00074052"
                           y3="-0.00675"
                           yFract="-0.00079976"
                           z3="6.63313"
                           zFract="0.2985207"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.40114"
                           xFract="0.75842891"
                           y3="0.06996"
                           yFract="0.0082891"
                           z3="4.29201"
                           zFract="0.19315977"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.0286"
                           xFract="-0.00338863"
                           y3="6.35812"
                           yFract="0.75333175"
                           z3="4.2170"
                           zFract="0.18978398"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.25339"
                           xFract="0.50395616"
                           y3="6.36219"
                           yFract="0.75381398"
                           z3="4.24439"
                           zFract="0.19101665"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08125"
                           xFract="0.2465936"
                           y3="0.0731"
                           yFract="0.00866114"
                           z3="4.23351"
                           zFract="0.190527"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23701"
                           xFract="0.5020154"
                           y3="0.01594"
                           yFract="0.00188863"
                           z3="6.51082"
                           zFract="0.2930162"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07522"
                           xFract="0.24587915"
                           y3="4.16507"
                           yFract="0.49349171"
                           z3="4.22103"
                           zFract="0.18996535"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.26844"
                           xFract="0.50573934"
                           y3="6.3201"
                           yFract="0.74882701"
                           z3="8.64278"
                           zFract="0.388964"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.20253"
                           xFract="0.49793009"
                           y3="2.1053"
                           yFract="0.24944313"
                           z3="4.28267"
                           zFract="0.19273942"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11267"
                           xFract="0.25031635"
                           y3="0.08555"
                           yFract="0.01013626"
                           z3="8.70988"
                           zFract="0.3919838"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35165"
                           xFract="0.75256517"
                           y3="6.37793"
                           yFract="0.75567891"
                           z3="6.48578"
                           zFract="0.29188929"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08833"
                           xFract="0.24743246"
                           y3="6.34812"
                           yFract="0.75214692"
                           z3="6.28406"
                           zFract="0.28281098"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.02898"
                           xFract="-0.00343365"
                           y3="2.30068"
                           yFract="0.27259242"
                           z3="6.60379"
                           zFract="0.29720027"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.07326"
                           xFract="0.24564692"
                           y3="-0.03036"
                           yFract="-0.00359716"
                           z3="6.6262"
                           zFract="0.29820882"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00554502"
                           y3="-0.04447"
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                           zFract="0.2079793"/>
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                           xFract="0.00143246"
                           y3="-0.02504"
                           yFract="-0.00296682"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.2533282"
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                           xFract="0.25090521"
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                           yFract="0.25510308"
                           z3="8.65182"
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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="0.5019609"
                           y3="2.1521"
                           yFract="0.25498815"
                           z3="6.56687"
                           zFract="0.2955387"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.75414929"
                           y3="0.01231"
                           yFract="0.00145853"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49427725"
                           y3="0.01319"
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                           xFract="0.49834834"
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                           yFract="-0.00131635"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
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                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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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                           id="a1"
                           x3="2.11622"
                           xFract="0.25073697"
                           y3="6.29636"
                           yFract="0.74601422"
                           z3="10.22704"
                           zFract="0.46026283"/>
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                           x3="2.08625"
                           xFract="0.24718602"
                           y3="4.16992"
                           yFract="0.49406635"
                           z3="8.68806"
                           zFract="0.3910018"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01416"
                           xFract="0.00167773"
                           y3="4.22122"
                           yFract="0.50014455"
                           z3="6.56642"
                           zFract="0.29551845"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34284"
                           xFract="0.75152133"
                           y3="2.11344"
                           yFract="0.25040758"
                           z3="6.50352"
                           zFract="0.29268767"/>
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                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="-0.07318"
                           xFract="-0.00867062"
                           y3="6.30528"
                           yFract="0.74707109"
                           z3="8.68385"
                           zFract="0.39081233"/>
                     <atom elementType="Ni"
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                           x3="-0.02693"
                           xFract="-0.00319076"
                           y3="2.12539"
                           yFract="0.25182346"
                           z3="8.64313"
                           zFract="0.38897975"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21849"
                           xFract="0.49982109"
                           y3="2.13576"
                           yFract="0.25305213"
                           z3="8.61826"
                           zFract="0.38786049"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.32925"
                           xFract="0.74991114"
                           y3="0.04003"
                           yFract="0.00474289"
                           z3="8.67468"
                           zFract="0.39039964"/>
                     <atom elementType="Mg"
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                           xFract="0.75318957"
                           y3="4.2220"
                           yFract="0.50023697"
                           z3="4.38207"
                           zFract="0.19721287"/>
                     <atom elementType="Mg"
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                           x3="6.33798"
                           xFract="0.7509455"
                           y3="4.19759"
                           yFract="0.49734479"
                           z3="8.57276"
                           zFract="0.38581278"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07159"
                           xFract="0.24544905"
                           y3="2.13084"
                           yFract="0.25246919"
                           z3="6.55691"
                           zFract="0.29509046"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.02855"
                           xFract="-0.0033827"
                           y3="2.06753"
                           yFract="0.24496801"
                           z3="4.33292"
                           zFract="0.1950009"/>
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                           id="a24"
                           x3="4.18775"
                           xFract="0.49617891"
                           y3="4.21398"
                           yFract="0.49928673"
                           z3="6.50781"
                           zFract="0.29288074"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00084005"
                           y3="-0.00684"
                           yFract="-0.00081043"
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                           zFract="0.29869262"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.40191"
                           xFract="0.75852014"
                           y3="0.06883"
                           yFract="0.00815521"
                           z3="4.29124"
                           zFract="0.19312511"/>
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                           x3="-0.02927"
                           xFract="-0.00346801"
                           y3="6.35854"
                           yFract="0.75338152"
                           z3="4.2162"
                           zFract="0.18974797"/>
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                           xFract="0.50399526"
                           y3="6.3637"
                           yFract="0.75399289"
                           z3="4.24381"
                           zFract="0.19099055"/>
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                           y3="0.07462"
                           yFract="0.00884123"
                           z3="4.23251"
                           zFract="0.190482"/>
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                           xFract="0.50185308"
                           y3="0.01577"
                           yFract="0.00186848"
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                           y3="4.16563"
                           yFract="0.49355806"
                           z3="4.22125"
                           zFract="0.18997525"/>
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                           y3="6.31916"
                           yFract="0.74871564"
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                           xFract="0.5000"
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                           z3="0.0000"
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                           y3="0.0000"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
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               <molecule id="calculation.position.69">
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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="2.11497"
                           xFract="0.25058886"
                           y3="6.29653"
                           yFract="0.74603436"
                           z3="10.22689"
                           zFract="0.46025608"/>
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                           x3="2.08613"
                           xFract="0.2471718"
                           y3="4.16996"
                           yFract="0.49407109"
                           z3="8.68895"
                           zFract="0.39104185"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01491"
                           xFract="0.00176659"
                           y3="4.2236"
                           yFract="0.50042654"
                           z3="6.56623"
                           zFract="0.2955099"/>
                     <atom elementType="Ni"
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                           x3="6.34241"
                           xFract="0.75147038"
                           y3="2.11322"
                           yFract="0.25038152"
                           z3="6.50434"
                           zFract="0.29272457"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.07256"
                           xFract="-0.00859716"
                           y3="6.30581"
                           yFract="0.74713389"
                           z3="8.68387"
                           zFract="0.39081323"/>
                     <atom elementType="Ni"
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                           x3="-0.0265"
                           xFract="-0.00313981"
                           y3="2.12652"
                           yFract="0.25195735"
                           z3="8.64434"
                           zFract="0.3890342"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21834"
                           xFract="0.49980332"
                           y3="2.13627"
                           yFract="0.25311256"
                           z3="8.61998"
                           zFract="0.38793789"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3296"
                           xFract="0.74995261"
                           y3="0.03894"
                           yFract="0.00461374"
                           z3="8.67404"
                           zFract="0.39037084"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35757"
                           xFract="0.75326659"
                           y3="4.22234"
                           yFract="0.50027725"
                           z3="4.38267"
                           zFract="0.19723987"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33922"
                           xFract="0.75109242"
                           y3="4.19837"
                           yFract="0.4974372"
                           z3="8.57398"
                           zFract="0.38586769"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07161"
                           xFract="0.24545142"
                           y3="2.13196"
                           yFract="0.2526019"
                           z3="6.55754"
                           zFract="0.29511881"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02918"
                           xFract="-0.00345735"
                           y3="2.06683"
                           yFract="0.24488507"
                           z3="4.33326"
                           zFract="0.1950162"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18696"
                           xFract="0.49608531"
                           y3="4.21437"
                           yFract="0.49933294"
                           z3="6.50823"
                           zFract="0.29289964"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0074"
                           xFract="0.00087678"
                           y3="-0.00705"
                           yFract="-0.00083531"
                           z3="6.63971"
                           zFract="0.29881683"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.40256"
                           xFract="0.75859716"
                           y3="0.06819"
                           yFract="0.00807938"
                           z3="4.29061"
                           zFract="0.19309676"/>
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                           id="a30"
                           x3="-0.03001"
                           xFract="-0.00355569"
                           y3="6.35898"
                           yFract="0.75343365"
                           z3="4.21613"
                           zFract="0.18974482"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.25408"
                           xFract="0.50403791"
                           y3="6.36468"
                           yFract="0.754109"
                           z3="4.24333"
                           zFract="0.19096895"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08048"
                           xFract="0.24650237"
                           y3="0.07629"
                           yFract="0.0090391"
                           z3="4.23191"
                           zFract="0.190455"/>
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                           id="a33"
                           x3="4.23447"
                           xFract="0.50171445"
                           y3="0.01565"
                           yFract="0.00185427"
                           z3="6.51613"
                           zFract="0.29325518"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07638"
                           xFract="0.24601659"
                           y3="4.16593"
                           yFract="0.4935936"
                           z3="4.22157"
                           zFract="0.18998965"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.26954"
                           xFract="0.50586967"
                           y3="6.31832"
                           yFract="0.74861611"
                           z3="8.64309"
                           zFract="0.38897795"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.20369"
                           xFract="0.49806754"
                           y3="2.10488"
                           yFract="0.24939336"
                           z3="4.28327"
                           zFract="0.19276643"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25025355"
                           y3="0.08525"
                           yFract="0.01010071"
                           z3="8.71235"
                           zFract="0.39209496"/>
                     <atom elementType="Zn"
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                           x3="6.35154"
                           xFract="0.75255213"
                           y3="6.3782"
                           yFract="0.7557109"
                           z3="6.4835"
                           zFract="0.29178668"/>
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                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a41"
                           x3="2.08833"
                           xFract="0.24743246"
                           y3="6.34795"
                           yFract="0.75212678"
                           z3="6.28252"
                           zFract="0.28274167"/>
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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="-0.02907"
                           xFract="-0.00344431"
                           y3="2.30017"
                           yFract="0.27253199"
                           z3="6.60626"
                           zFract="0.29731143"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07069"
                           xFract="0.24534242"
                           y3="-0.03216"
                           yFract="-0.00381043"
                           z3="6.62852"
                           zFract="0.29831323"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00558768"
                           y3="-0.04306"
                           yFract="-0.0051019"
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                           zFract="0.20828218"/>
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                           xFract="0.00145616"
                           y3="-0.02361"
                           yFract="-0.00279739"
                           z3="8.73952"
                           zFract="0.39331773"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25337559"
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                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.11294"
                           xFract="0.25034834"
                           y3="6.2968"
                           yFract="0.74606635"
                           z3="10.22664"
                           zFract="0.46024482"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.08593"
                           xFract="0.2471481"
                           y3="4.17003"
                           yFract="0.49407938"
                           z3="8.6904"
                           zFract="0.39110711"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01614"
                           xFract="0.00191232"
                           y3="4.22748"
                           yFract="0.50088626"
                           z3="6.56592"
                           zFract="0.29549595"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34171"
                           xFract="0.75138744"
                           y3="2.11286"
                           yFract="0.25033886"
                           z3="6.50569"
                           zFract="0.29278533"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.07154"
                           xFract="-0.0084763"
                           y3="6.30668"
                           yFract="0.74723697"
                           z3="8.68391"
                           zFract="0.39081503"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.02581"
                           xFract="-0.00305806"
                           y3="2.12836"
                           yFract="0.25217536"
                           z3="8.64632"
                           zFract="0.38912331"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21809"
                           xFract="0.4997737"
                           y3="2.13711"
                           yFract="0.25321209"
                           z3="8.62279"
                           zFract="0.38806436"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33017"
                           xFract="0.75002014"
                           y3="0.03718"
                           yFract="0.00440521"
                           z3="8.6730"
                           zFract="0.39032403"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35861"
                           xFract="0.75338981"
                           y3="4.22288"
                           yFract="0.50034123"
                           z3="4.38365"
                           zFract="0.19728398"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34126"
                           xFract="0.75133412"
                           y3="4.19964"
                           yFract="0.49758768"
                           z3="8.57598"
                           zFract="0.3859577"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07164"
                           xFract="0.24545498"
                           y3="2.13378"
                           yFract="0.25281754"
                           z3="6.55859"
                           zFract="0.29516607"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0302"
                           xFract="-0.0035782"
                           y3="2.06569"
                           yFract="0.24475"
                           z3="4.33382"
                           zFract="0.1950414"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18566"
                           xFract="0.49593128"
                           y3="4.2150"
                           yFract="0.49940758"
                           z3="6.50893"
                           zFract="0.29293114"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00791"
                           xFract="0.0009372"
                           y3="-0.00738"
                           yFract="-0.00087441"
                           z3="6.64421"
                           zFract="0.29901935"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.40362"
                           xFract="0.75872275"
                           y3="0.06716"
                           yFract="0.00795735"
                           z3="4.28958"
                           zFract="0.19305041"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03122"
                           xFract="-0.00369905"
                           y3="6.35969"
                           yFract="0.75351777"
                           z3="4.21602"
                           zFract="0.18973987"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.25468"
                           xFract="0.504109"
                           y3="6.36628"
                           yFract="0.75429858"
                           z3="4.24255"
                           zFract="0.19093384"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.0800"
                           xFract="0.2464455"
                           y3="0.07901"
                           yFract="0.00936137"
                           z3="4.23094"
                           zFract="0.19041134"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23255"
                           xFract="0.50148697"
                           y3="0.01547"
                           yFract="0.00183294"
                           z3="6.52014"
                           zFract="0.29343564"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07736"
                           xFract="0.2461327"
                           y3="4.16642"
                           yFract="0.49365166"
                           z3="4.22211"
                           zFract="0.19001395"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.27102"
                           xFract="0.50604502"
                           y3="6.31695"
                           yFract="0.74845379"
                           z3="8.64279"
                           zFract="0.38896445"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.20428"
                           xFract="0.49813744"
                           y3="2.1045"
                           yFract="0.24934834"
                           z3="4.28363"
                           zFract="0.19278263"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11151"
                           xFract="0.25017891"
                           y3="0.08513"
                           yFract="0.01008649"
                           z3="8.71389"
                           zFract="0.39216427"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35172"
                           xFract="0.75257346"
                           y3="6.37845"
                           yFract="0.75574052"
                           z3="6.48192"
                           zFract="0.29171557"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.0880"
                           xFract="0.24739336"
                           y3="6.34781"
                           yFract="0.75211019"
                           z3="6.28198"
                           zFract="0.28271737"/>
                     <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="-0.02933"
                           xFract="-0.00347512"
                           y3="2.2992"
                           yFract="0.27241706"
                           z3="6.60781"
                           zFract="0.29738119"/>
                     <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="2.0691"
                           xFract="0.24515403"
                           y3="-0.03358"
                           yFract="-0.00397867"
                           z3="6.63024"
                           zFract="0.29839064"/>
                     <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="0.04736"
                           xFract="0.00561137"
                           y3="-0.04184"
                           yFract="-0.00495735"
                           z3="4.63246"
                           zFract="0.20848155"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01256"
                           xFract="0.00148815"
                           y3="-0.02263"
                           yFract="-0.00268128"
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                           zFract="0.39344779"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24956635"
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                           yFract="0.25334953"
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                           yFract="0.25555332"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.15664"
                           yFract="0.25552607"
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
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               <molecule id="calculation.position.72">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.25037796"
                           y3="6.29676"
                           yFract="0.74606161"
                           z3="10.22667"
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                           xFract="0.24715047"
                           y3="4.17002"
                           yFract="0.4940782"
                           z3="8.69022"
                           zFract="0.39109901"/>
                     <atom elementType="Ni"
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                           x3="0.01599"
                           xFract="0.00189455"
                           y3="4.22699"
                           yFract="0.5008282"
                           z3="6.56596"
                           zFract="0.29549775"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3418"
                           xFract="0.7513981"
                           y3="2.1129"
                           yFract="0.2503436"
                           z3="6.50552"
                           zFract="0.29277768"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.07167"
                           xFract="-0.00849171"
                           y3="6.30657"
                           yFract="0.74722393"
                           z3="8.6839"
                           zFract="0.39081458"/>
                     <atom elementType="Ni"
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                           x3="-0.0259"
                           xFract="-0.00306872"
                           y3="2.12813"
                           yFract="0.2521481"
                           z3="8.64607"
                           zFract="0.38911206"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21812"
                           xFract="0.49977725"
                           y3="2.13701"
                           yFract="0.25320024"
                           z3="8.62243"
                           zFract="0.38804815"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3301"
                           xFract="0.75001185"
                           y3="0.0374"
                           yFract="0.00443128"
                           z3="8.67313"
                           zFract="0.39032988"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35848"
                           xFract="0.75337441"
                           y3="4.22281"
                           yFract="0.50033294"
                           z3="4.38353"
                           zFract="0.19727858"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3410"
                           xFract="0.75130332"
                           y3="4.19948"
                           yFract="0.49756872"
                           z3="8.57573"
                           zFract="0.38594644"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07164"
                           xFract="0.24545498"
                           y3="2.13355"
                           yFract="0.25279028"
                           z3="6.55846"
                           zFract="0.29516022"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
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                           xFract="-0.0035628"
                           y3="2.06583"
                           yFract="0.24476659"
                           z3="4.33375"
                           zFract="0.19503825"/>
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                           id="a24"
                           x3="4.18583"
                           xFract="0.49595142"
                           y3="4.21492"
                           yFract="0.4993981"
                           z3="6.50884"
                           zFract="0.29292709"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00093009"
                           y3="-0.00733"
                           yFract="-0.00086848"
                           z3="6.64364"
                           zFract="0.2989937"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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                           x3="6.40349"
                           xFract="0.75870735"
                           y3="0.06729"
                           yFract="0.00797275"
                           z3="4.28971"
                           zFract="0.19305626"/>
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                           id="a30"
                           x3="-0.03106"
                           xFract="-0.00368009"
                           y3="6.3596"
                           yFract="0.75350711"
                           z3="4.21604"
                           zFract="0.18974077"/>
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                           xFract="0.50410071"
                           y3="6.36608"
                           yFract="0.75427488"
                           z3="4.24265"
                           zFract="0.19093834"/>
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                           x3="2.08006"
                           xFract="0.24645261"
                           y3="0.07867"
                           yFract="0.00932109"
                           z3="4.23106"
                           zFract="0.19041674"/>
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                           xFract="0.5015154"
                           y3="0.01549"
                           yFract="0.00183531"
                           z3="6.51963"
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                           y3="4.16636"
                           yFract="0.49364455"
                           z3="4.22204"
                           zFract="0.1900108"/>
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                           xFract="0.50602251"
                           y3="6.31712"
                           yFract="0.74847393"
                           z3="8.64283"
                           zFract="0.38896625"/>
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                           xFract="0.49812796"
                           y3="2.10455"
                           yFract="0.24935427"
                           z3="4.28358"
                           zFract="0.19278038"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.08514"
                           yFract="0.01008768"
                           z3="8.71369"
                           zFract="0.39215527"/>
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                           xFract="0.75257109"
                           y3="6.37842"
                           yFract="0.75573697"
                           z3="6.48212"
                           zFract="0.29172457"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2473981"
                           y3="6.34783"
                           yFract="0.75211256"
                           z3="6.28205"
                           zFract="0.28272052"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
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                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
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                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
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                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
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                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11197"
                           xFract="0.25023341"
                           y3="6.29656"
                           yFract="0.74603791"
                           z3="10.22793"
                           zFract="0.46030288"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.08604"
                           xFract="0.24716114"
                           y3="4.16941"
                           yFract="0.49400592"
                           z3="8.69011"
                           zFract="0.39109406"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01595"
                           xFract="0.00188981"
                           y3="4.22696"
                           yFract="0.50082464"
                           z3="6.5659"
                           zFract="0.29549505"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34197"
                           xFract="0.75141825"
                           y3="2.11281"
                           yFract="0.25033294"
                           z3="6.50619"
                           zFract="0.29280783"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.07134"
                           xFract="-0.00845261"
                           y3="6.30714"
                           yFract="0.74729147"
                           z3="8.68323"
                           zFract="0.39078443"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.02567"
                           xFract="-0.00304147"
                           y3="2.12876"
                           yFract="0.25222275"
                           z3="8.64661"
                           zFract="0.38913636"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2183"
                           xFract="0.49979858"
                           y3="2.13771"
                           yFract="0.25328318"
                           z3="8.62324"
                           zFract="0.38808461"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33064"
                           xFract="0.75007583"
                           y3="0.03705"
                           yFract="0.00438981"
                           z3="8.6722"
                           zFract="0.39028803"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35855"
                           xFract="0.7533827"
                           y3="4.22314"
                           yFract="0.50037204"
                           z3="4.38385"
                           zFract="0.19729298"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34147"
                           xFract="0.751359"
                           y3="4.19965"
                           yFract="0.49758886"
                           z3="8.5754"
                           zFract="0.38593159"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07181"
                           xFract="0.24547512"
                           y3="2.13417"
                           yFract="0.25286374"
                           z3="6.55833"
                           zFract="0.29515437"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03048"
                           xFract="-0.00361137"
                           y3="2.06555"
                           yFract="0.24473341"
                           z3="4.3340"
                           zFract="0.1950495"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18583"
                           xFract="0.49595142"
                           y3="4.21492"
                           yFract="0.4993981"
                           z3="6.5085"
                           zFract="0.29291179"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00759"
                           xFract="0.00089929"
                           y3="-0.00723"
                           yFract="-0.00085664"
                           z3="6.64425"
                           zFract="0.29902115"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.40398"
                           xFract="0.7587654"
                           y3="0.06787"
                           yFract="0.00804147"
                           z3="4.28941"
                           zFract="0.19304275"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="-0.03101"
                           xFract="-0.00367417"
                           y3="6.36028"
                           yFract="0.75358768"
                           z3="4.21642"
                           zFract="0.18975788"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.25449"
                           xFract="0.50408649"
                           y3="6.36655"
                           yFract="0.75433057"
                           z3="4.2425"
                           zFract="0.19093159"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07991"
                           xFract="0.24643483"
                           y3="0.07925"
                           yFract="0.00938981"
                           z3="4.23104"
                           zFract="0.19041584"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23228"
                           xFract="0.50145498"
                           y3="0.01552"
                           yFract="0.00183886"
                           z3="6.52085"
                           zFract="0.2934676"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07753"
                           xFract="0.24615284"
                           y3="4.16647"
                           yFract="0.49365758"
                           z3="4.22213"
                           zFract="0.19001485"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.27164"
                           xFract="0.50611848"
                           y3="6.3165"
                           yFract="0.74840047"
                           z3="8.64214"
                           zFract="0.38893519"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2043"
                           xFract="0.49813981"
                           y3="2.10439"
                           yFract="0.24933531"
                           z3="4.28374"
                           zFract="0.19278758"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11124"
                           xFract="0.25014692"
                           y3="0.08545"
                           yFract="0.01012441"
                           z3="8.71384"
                           zFract="0.39216202"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35178"
                           xFract="0.75258057"
                           y3="6.37862"
                           yFract="0.75576066"
                           z3="6.48166"
                           zFract="0.29170387"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08793"
                           xFract="0.24738507"
                           y3="6.34804"
                           yFract="0.75213744"
                           z3="6.28164"
                           zFract="0.28270207"/>
                     <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="-0.02919"
                           xFract="-0.00345853"
                           y3="2.29994"
                           yFract="0.27250474"
                           z3="6.60801"
                           zFract="0.29739019"/>
                     <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="2.06933"
                           xFract="0.24518128"
                           y3="-0.03368"
                           yFract="-0.00399052"
                           z3="6.63107"
                           zFract="0.29842799"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00560782"
                           y3="-0.04196"
                           yFract="-0.00497156"
                           z3="4.63295"
                           zFract="0.2085036"/>
                     <atom elementType="O"
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                           xFract="0.00152488"
                           y3="-0.02271"
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                           zFract="0.39347795"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.25557464"
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                           y3="0.0000"
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                           yFract="0.0000"
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                           xFract="0.74829621"
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                           yFract="0.25208649"
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                           xFract="0.00559479"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           x3="1.95412"
                           xFract="0.23153081"
                           y3="4.2620"
                           yFract="0.5049763"
                           z3="6.64357"
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
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               <molecule id="calculation.position.75">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a77" order="S"/>
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                     <bond atomRefs2="a37 a59" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
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                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <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="2.10831"
                           xFract="0.24979976"
                           y3="6.29601"
                           yFract="0.74597275"
                           z3="10.22557"
                           zFract="0.46019667"/>
                     <atom elementType="Ni"
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                           x3="2.08637"
                           xFract="0.24720024"
                           y3="4.16781"
                           yFract="0.49381635"
                           z3="8.68973"
                           zFract="0.39107696"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01556"
                           xFract="0.0018436"
                           y3="4.2259"
                           yFract="0.50069905"
                           z3="6.56586"
                           zFract="0.29549325"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34253"
                           xFract="0.7514846"
                           y3="2.11271"
                           yFract="0.25032109"
                           z3="6.50804"
                           zFract="0.29289109"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.07045"
                           xFract="-0.00834716"
                           y3="6.30869"
                           yFract="0.74747512"
                           z3="8.6811"
                           zFract="0.39068857"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.02515"
                           xFract="-0.00297986"
                           y3="2.13038"
                           yFract="0.25241469"
                           z3="8.64802"
                           zFract="0.38919982"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2190"
                           xFract="0.49988152"
                           y3="2.13966"
                           yFract="0.25351422"
                           z3="8.62516"
                           zFract="0.38817102"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3322"
                           xFract="0.75026066"
                           y3="0.03637"
                           yFract="0.00430924"
                           z3="8.66962"
                           zFract="0.39017192"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35852"
                           xFract="0.75337915"
                           y3="4.2240"
                           yFract="0.50047393"
                           z3="4.38463"
                           zFract="0.19732808"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34273"
                           xFract="0.75150829"
                           y3="4.19989"
                           yFract="0.4976173"
                           z3="8.57395"
                           zFract="0.38586634"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07231"
                           xFract="0.24553436"
                           y3="2.1357"
                           yFract="0.25304502"
                           z3="6.55788"
                           zFract="0.29513411"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03161"
                           xFract="-0.00374526"
                           y3="2.06504"
                           yFract="0.24467299"
                           z3="4.33475"
                           zFract="0.19508326"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18614"
                           xFract="0.49598815"
                           y3="4.21481"
                           yFract="0.49938507"
                           z3="6.50729"
                           zFract="0.29285734"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00692"
                           xFract="0.00081991"
                           y3="-0.00674"
                           yFract="-0.00079858"
                           z3="6.64554"
                           zFract="0.29907921"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.4053"
                           xFract="0.7589218"
                           y3="0.06989"
                           yFract="0.00828081"
                           z3="4.28856"
                           zFract="0.1930045"/>
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                           id="a30"
                           x3="-0.03066"
                           xFract="-0.0036327"
                           y3="6.36229"
                           yFract="0.75382583"
                           z3="4.21761"
                           zFract="0.18981143"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.25401"
                           xFract="0.50402962"
                           y3="6.36799"
                           yFract="0.75450118"
                           z3="4.24218"
                           zFract="0.19091719"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07959"
                           xFract="0.24639692"
                           y3="0.08056"
                           yFract="0.00954502"
                           z3="4.23116"
                           zFract="0.19042124"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23092"
                           xFract="0.50129384"
                           y3="0.01565"
                           yFract="0.00185427"
                           z3="6.5241"
                           zFract="0.29361386"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.0782"
                           xFract="0.24623223"
                           y3="4.16681"
                           yFract="0.49369787"
                           z3="4.22218"
                           zFract="0.1900171"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.27366"
                           xFract="0.50635782"
                           y3="6.31477"
                           yFract="0.7481955"
                           z3="8.64004"
                           zFract="0.38884068"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.20454"
                           xFract="0.49816825"
                           y3="2.10395"
                           yFract="0.24928318"
                           z3="4.28414"
                           zFract="0.19280558"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11032"
                           xFract="0.25003791"
                           y3="0.08649"
                           yFract="0.01024763"
                           z3="8.71409"
                           zFract="0.39217327"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35194"
                           xFract="0.75259953"
                           y3="6.3793"
                           yFract="0.75584123"
                           z3="6.48027"
                           zFract="0.29164131"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08765"
                           xFract="0.2473519"
                           y3="6.34879"
                           yFract="0.7522263"
                           z3="6.28034"
                           zFract="0.28264356"/>
                     <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="-0.02873"
                           xFract="-0.00340403"
                           y3="2.30217"
                           yFract="0.27276896"
                           z3="6.60921"
                           zFract="0.29744419"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.0694"
                           xFract="0.24518957"
                           y3="-0.03423"
                           yFract="-0.00405569"
                           z3="6.63434"
                           zFract="0.29857516"/>
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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="0.00561374"
                           y3="-0.04179"
                           yFract="-0.00495142"
                           z3="4.63605"
                           zFract="0.20864311"/>
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                           xFract="0.00164218"
                           y3="-0.0226"
                           yFract="-0.00267773"
                           z3="8.74614"
                           zFract="0.39361566"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24957109"
                           y3="2.13806"
                           yFract="0.25332464"
                           z3="4.5377"
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                           xFract="0.25137678"
                           y3="2.15916"
                           yFract="0.25582464"
                           z3="8.66011"
                           zFract="0.38974392"/>
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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="0.50154384"
                           y3="2.15923"
                           yFract="0.25583294"
                           z3="6.57715"
                           zFract="0.29600135"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75463152"
                           y3="0.01733"
                           yFract="0.00205332"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.1673"
                           xFract="0.49375592"
                           y3="0.01665"
                           yFract="0.00197275"
                           z3="4.43494"
                           zFract="0.19959226"/>
                     <atom elementType="O"
                           id="a58"
                           x3="4.20464"
                           xFract="0.49818009"
                           y3="-0.01913"
                           yFract="-0.00226659"
                           z3="8.73187"
                           zFract="0.39297345"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31912"
                           xFract="0.7487109"
                           y3="2.13669"
                           yFract="0.25316232"
                           z3="4.31719"
                           zFract="0.19429298"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.31545"
                           xFract="0.74827607"
                           y3="2.12643"
                           yFract="0.25194668"
                           z3="8.68695"
                           zFract="0.39095185"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.04693"
                           xFract="0.00556043"
                           y3="6.14097"
                           yFract="0.72760308"
                           z3="6.6500"
                           zFract="0.29927993"/>
                     <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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                           id="a65"
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                           xFract="0.23144668"
                           y3="4.2619"
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                           z3="6.64704"
                           zFract="0.29914671"/>
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                           zFract="0.0000"/>
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                           x3="-0.02328"
                           xFract="-0.00275829"
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                           yFract="0.50562085"
                           z3="4.27142"
                           zFract="0.19223312"/>
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                           xFract="0.00296919"
                           y3="4.24181"
                           yFract="0.50258412"
                           z3="8.78688"
                           zFract="0.39544914"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.11275"
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                           y3="6.32106"
                           yFract="0.74894076"
                           z3="4.22978"
                           zFract="0.19035914"/>
                     <atom elementType="O"
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                           x3="2.12401"
                           xFract="0.25165995"
                           y3="6.32854"
                           yFract="0.74982701"
                           z3="9.2497"
                           zFract="0.41627813"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
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                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a73"
                           x3="4.1588"
                           xFract="0.49274882"
                           y3="6.28872"
                           yFract="0.745109"
                           z3="6.53657"
                           zFract="0.29417507"/>
                     <atom elementType="O"
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                           x3="6.3300"
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                           y3="4.2200"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="4.22818"
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                           z3="6.49897"
                           zFract="0.2924829"/>
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                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           yFract="0.5004064"
                           z3="4.29201"
                           zFract="0.19315977"/>
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                           y3="4.23615"
                           yFract="0.50191351"
                           z3="8.67358"
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                           y3="6.3300"
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                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           y3="6.34382"
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                     <atom elementType="O"
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                     <bond atomRefs2="a17 a49" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a66" order="S"/>
                     <bond atomRefs2="a18 a77" order="S"/>
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                     <bond atomRefs2="a18 a52" order="S"/>
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                     <bond atomRefs2="a19 a50" order="S"/>
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                     <bond atomRefs2="a19 a65" order="S"/>
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                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
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                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a69" order="S"/>
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                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a54" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
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                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu8Mg12Ni8O40Zn12">
                     <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">-0.000 0.003 0.008 -0.000 0.006 0.009 0.009 -0.000 0.009 0.001 0.001 0.001 -0.000 -0.001 0.000 0.001 0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.002 0.007 0.002 0.002 0.000 -0.002 0.000 -0.002 0.001 -0.004 0.000 0.014 0.001 -0.000 0.004 0.007 0.003 -0.001 -0.001 0.010 -0.001 -0.003 -0.000 0.003 0.006 -0.002 0.002 0.014 -0.000 0.011 0.007 0.002 0.002 0.002 0.005 0.002 0.011 0.012 0.006 0.007 -0.002 0.006 0.001 0.006 0.017 -0.002 0.001 0.008 0.007 0.002 0.009 0.005 0.001 0.002 0.011 0.007 0.006 0.006</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.001 0.014 -0.003 -0.002 0.006 0.022 0.024 -0.001 0.018 0.001 0.001 0.002 -0.000 -0.000 0.002 0.001 0.000 0.002 0.001 -0.002 -0.000 0.000 -0.000 -0.002 0.006 0.001 0.001 0.001 -0.001 0.002 -0.001 0.002 -0.002 0.001 0.013 0.004 0.000 0.005 0.008 0.004 -0.000 -0.023 0.191 0.024 -0.049 -0.010 -0.023 0.042 -0.062 0.049 0.160 -0.007 0.196 0.152 0.001 0.043 0.061 0.056 0.027 0.151 0.170 0.080 0.113 -0.052 0.109 -0.019 0.112 0.284 -0.040 0.016 0.051 0.096 0.045 0.152 0.059 -0.016 0.055 0.166 0.102 0.088 0.082</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.472 0.784 1.532 1.219 1.456 1.422 1.517 1.474 -0.000 0.000 0.001 -0.000 -0.000 0.001 0.000 0.000 0.001 0.001 -0.001 -0.000 0.477 0.442 0.332 -0.406 -0.429 -0.531 0.233 0.429 0.009 0.003 0.004 0.001 0.006 0.009 0.012 0.001 0.006 0.009 0.003 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.001 1.490 0.789 1.529 1.231 1.486 1.456 1.516 1.500 0.002 0.002 0.004 -0.001 -0.001 0.003 0.002 0.001 0.003 0.002 -0.003 -0.000 0.477 0.440 0.327 -0.393 -0.426 -0.528 0.234 0.426 0.011 0.001 0.007 -0.005 0.007 0.035 0.017 0.001 0.015 0.024 0.010 0.002 -0.024 0.201 0.023 -0.051 -0.010 -0.020 0.048 -0.064 0.052 0.174 -0.007 0.207 0.158 0.004 0.045 0.062 0.061 0.029 0.161 0.182 0.086 0.120 -0.054 0.115 -0.018 0.118 0.301 -0.042 0.016 0.059 0.103 0.046 0.161 0.064 -0.016 0.057 0.177 0.109 0.093 0.088</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.256</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.761</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.490</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.508</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-424.22311280</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-424.21496492</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-424.21903886</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6302</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2451971E-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="2.10831"
                        xFract="0.24979976"
                        y3="6.29601"
                        yFract="0.74597275"
                        z3="10.22557"
                        zFract="0.46019667"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.08637"
                        xFract="0.24720024"
                        y3="4.16781"
                        yFract="0.49381635"
                        z3="8.68973"
                        zFract="0.39107696"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.01556"
                        xFract="0.0018436"
                        y3="4.2259"
                        yFract="0.50069905"
                        z3="6.56586"
                        zFract="0.29549325"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.34253"
                        xFract="0.7514846"
                        y3="2.11271"
                        yFract="0.25032109"
                        z3="6.50804"
                        zFract="0.29289109"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="-0.07045"
                        xFract="-0.00834716"
                        y3="6.30869"
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                  <bond atomRefs2="a19 a53" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a56" order="S"/>
                  <bond atomRefs2="a21 a62" order="S"/>
                  <bond atomRefs2="a21 a69" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a73" order="S"/>
                  <bond atomRefs2="a24 a78" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a69" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a25 a66" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a76" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a60" order="S"/>
                  <bond atomRefs2="a30 a70" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a31 a77" order="S"/>
                  <bond atomRefs2="a31 a72" order="S"/>
                  <bond atomRefs2="a31 a80" order="S"/>
                  <bond atomRefs2="a31 a70" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a70" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a34 a67" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a77" order="S"/>
                  <bond atomRefs2="a35 a71" order="S"/>
                  <bond atomRefs2="a35 a73" order="S"/>
                  <bond atomRefs2="a35 a78" order="S"/>
                  <bond atomRefs2="a35 a81" order="S"/>
                  <bond atomRefs2="a36 a60" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a77" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a37 a52" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a37 a59" order="S"/>
                  <bond atomRefs2="a37 a76" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a58" order="S"/>
                  <bond atomRefs2="a39 a80" order="S"/>
                  <bond atomRefs2="a39 a81" order="S"/>
                  <bond atomRefs2="a39 a75" order="S"/>
                  <bond atomRefs2="a39 a73" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a54" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a41 a70" order="S"/>
                  <bond atomRefs2="a41 a63" order="S"/>
                  <bond atomRefs2="a41 a65" order="S"/>
                  <bond atomRefs2="a41 a73" order="S"/>
               </bondArray>
               <formula concise="HCu8Mg12Ni8O40Zn12">
                  <atomArray count="1 8 12 8 40 12" elementType="H Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2694.459200000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
