<?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="2.1100"
                        yFract="0.2500"
                        z3="9.43950018"
                        zFract="0.42481999"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a10"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a18"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a24"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a25"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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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="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a31"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a32"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="6.3300"
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                        xFract="0.7500"
                        y3="6.3300"
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                        y3="6.3300"
                        yFract="0.7500"
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                  <bond atomRefs2="a37 a72" order="S"/>
                  <bond atomRefs2="a37 a52" order="S"/>
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                  <bond atomRefs2="a39 a52" order="S"/>
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                  <bond atomRefs2="a40 a59" order="S"/>
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               <formula concise="HCu10Mg12Ni8O40Zn10">
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                  <scalar units="unit:dalton">2690.733200000007</scalar>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:lhfone">
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                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
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                     <bond atomRefs2="a41 a70" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.12211"
                           xFract="0.25143483"
                           y3="2.09635"
                           yFract="0.2483827"
                           z3="9.44447"
                           zFract="0.42504365"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.29491"
                           xFract="0.50887559"
                           y3="2.10298"
                           yFract="0.24916825"
                           z3="8.41361"
                           zFract="0.37865032"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0086"
                           xFract="0.00101896"
                           y3="2.10548"
                           yFract="0.24946445"
                           z3="4.22017"
                           zFract="0.18992664"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32876"
                           xFract="0.74985308"
                           y3="4.21469"
                           yFract="0.49937085"
                           z3="8.41792"
                           zFract="0.37884428"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1074"
                           xFract="0.24969194"
                           y3="6.33657"
                           yFract="0.75077844"
                           z3="6.33512"
                           zFract="0.28510891"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20908"
                           xFract="0.49870616"
                           y3="2.1068"
                           yFract="0.24962085"
                           z3="4.20936"
                           zFract="0.18944014"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33026"
                           xFract="0.75003081"
                           y3="0.00251"
                           yFract="0.00029739"
                           z3="4.21526"
                           zFract="0.18970567"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31912"
                           xFract="0.7487109"
                           y3="0.00343"
                           yFract="0.0004064"
                           z3="8.4147"
                           zFract="0.37869937"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00133"
                           xFract="-0.00015758"
                           y3="6.32654"
                           yFract="0.74959005"
                           z3="8.40728"
                           zFract="0.37836544"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0692"
                           xFract="-0.00819905"
                           y3="2.11233"
                           yFract="0.25027607"
                           z3="8.38376"
                           zFract="0.37730693"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20961"
                           xFract="0.49876896"
                           y3="-0.00323"
                           yFract="-0.0003827"
                           z3="6.32818"
                           zFract="0.28479658"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11979"
                           xFract="0.25115995"
                           y3="4.28394"
                           yFract="0.50757583"
                           z3="8.37961"
                           zFract="0.37712016"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00508"
                           xFract="0.0006019"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.22371"
                           zFract="0.19008596"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10617"
                           xFract="0.24954621"
                           y3="4.21142"
                           yFract="0.49898341"
                           z3="4.21936"
                           zFract="0.18989019"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33219"
                           xFract="0.75025948"
                           y3="6.32662"
                           yFract="0.74959953"
                           z3="6.3337"
                           zFract="0.285045"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32992"
                           xFract="0.74999052"
                           y3="2.11362"
                           yFract="0.25042891"
                           z3="6.34071"
                           zFract="0.28536049"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10979"
                           xFract="0.24997512"
                           y3="2.10468"
                           yFract="0.24936967"
                           z3="6.27091"
                           zFract="0.28221917"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21662"
                           xFract="0.49959953"
                           y3="6.3369"
                           yFract="0.75081754"
                           z3="4.21754"
                           zFract="0.18980828"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.0027"
                           xFract="-0.00031991"
                           y3="4.22017"
                           yFract="0.50002014"
                           z3="6.32918"
                           zFract="0.28484158"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11961"
                           xFract="0.25113863"
                           y3="-0.07026"
                           yFract="-0.00832464"
                           z3="8.44789"
                           zFract="0.38019307"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11457"
                           xFract="0.25054147"
                           y3="0.00557"
                           yFract="0.00065995"
                           z3="4.22494"
                           zFract="0.19014131"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22029"
                           xFract="0.50003436"
                           y3="6.33387"
                           yFract="0.75045853"
                           z3="8.44413"
                           zFract="0.38002385"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22422"
                           xFract="0.5005"
                           y3="4.22132"
                           yFract="0.5001564"
                           z3="6.33203"
                           zFract="0.28496985"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33013"
                           xFract="0.7500154"
                           y3="4.21983"
                           yFract="0.49997986"
                           z3="4.22767"
                           zFract="0.19026418"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00478"
                           xFract="0.00056635"
                           y3="0.00239"
                           yFract="0.00028318"
                           z3="6.3312"
                           zFract="0.28493249"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01786"
                           xFract="0.00211611"
                           y3="2.10907"
                           yFract="0.24988981"
                           z3="6.33644"
                           zFract="0.28516832"/>
                     <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="2.12474"
                           xFract="0.25174645"
                           y3="-0.01826"
                           yFract="-0.00216351"
                           z3="6.30385"
                           zFract="0.28370162"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01313"
                           xFract="-0.00155569"
                           y3="-0.00117"
                           yFract="-0.00013863"
                           z3="4.19428"
                           zFract="0.18876148"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00018"
                           xFract="0.00002133"
                           y3="0.01481"
                           yFract="0.00175474"
                           z3="8.47714"
                           zFract="0.38150945"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.10978"
                           xFract="0.24997393"
                           y3="2.14153"
                           yFract="0.25373578"
                           z3="4.20197"
                           zFract="0.18910756"/>
                     <atom elementType="O"
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                           x3="2.08375"
                           xFract="0.24688981"
                           y3="2.15246"
                           yFract="0.25503081"
                           z3="8.55049"
                           zFract="0.38481053"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.2036"
                           xFract="0.49805687"
                           y3="2.09098"
                           yFract="0.24774645"
                           z3="6.32972"
                           zFract="0.28486589"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.31035"
                           xFract="0.7476718"
                           y3="-0.00068"
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                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a27 a50" 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 a65" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.13059"
                           xFract="0.25243957"
                           y3="2.08592"
                           yFract="0.24714692"
                           z3="9.50188"
                           zFract="0.42762736"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.32748"
                           xFract="0.5127346"
                           y3="2.10008"
                           yFract="0.24882464"
                           z3="8.40057"
                           zFract="0.37806346"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01156"
                           xFract="0.00136967"
                           y3="2.10397"
                           yFract="0.24928555"
                           z3="4.21968"
                           zFract="0.18990459"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32928"
                           xFract="0.74991469"
                           y3="4.21364"
                           yFract="0.49924645"
                           z3="8.40932"
                           zFract="0.37845725"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10771"
                           xFract="0.24972867"
                           y3="6.33979"
                           yFract="0.75115995"
                           z3="6.33674"
                           zFract="0.28518182"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.2051"
                           xFract="0.4982346"
                           y3="2.10486"
                           yFract="0.249391"
                           z3="4.20384"
                           zFract="0.18919172"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32915"
                           xFract="0.74989929"
                           y3="0.00324"
                           yFract="0.00038389"
                           z3="4.21293"
                           zFract="0.18960081"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31413"
                           xFract="0.74811967"
                           y3="0.00352"
                           yFract="0.00041706"
                           z3="8.4028"
                           zFract="0.37816382"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00252"
                           xFract="-0.00029858"
                           y3="6.3248"
                           yFract="0.74938389"
                           z3="8.39257"
                           zFract="0.37770342"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.09772"
                           xFract="-0.0115782"
                           y3="2.1144"
                           yFract="0.25052133"
                           z3="8.35859"
                           zFract="0.37617417"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20443"
                           xFract="0.49815521"
                           y3="-0.00526"
                           yFract="-0.00062322"
                           z3="6.32703"
                           zFract="0.28474482"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12385"
                           xFract="0.251641"
                           y3="4.31021"
                           yFract="0.51068839"
                           z3="8.35219"
                           zFract="0.37588614"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00762"
                           xFract="0.00090284"
                           y3="6.33021"
                           yFract="0.75002488"
                           z3="4.2251"
                           zFract="0.19014851"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10543"
                           xFract="0.24945853"
                           y3="4.20927"
                           yFract="0.49872867"
                           z3="4.21915"
                           zFract="0.18988074"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33212"
                           xFract="0.75025118"
                           y3="6.32553"
                           yFract="0.74947038"
                           z3="6.33571"
                           zFract="0.28513546"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32884"
                           xFract="0.74986256"
                           y3="2.11475"
                           yFract="0.2505628"
                           z3="6.34441"
                           zFract="0.285527"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11041"
                           xFract="0.25004858"
                           y3="2.1017"
                           yFract="0.24901659"
                           z3="6.24583"
                           zFract="0.28109046"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2140"
                           xFract="0.4992891"
                           y3="6.34103"
                           yFract="0.75130687"
                           z3="4.21619"
                           zFract="0.18974752"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.0037"
                           xFract="-0.00043839"
                           y3="4.22019"
                           yFract="0.50002251"
                           z3="6.3298"
                           zFract="0.28486949"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12357"
                           xFract="0.25160782"
                           y3="-0.10022"
                           yFract="-0.01187441"
                           z3="8.45222"
                           zFract="0.38038794"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11845"
                           xFract="0.25100118"
                           y3="0.00617"
                           yFract="0.00073104"
                           z3="4.22684"
                           zFract="0.19022682"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22159"
                           xFract="0.50018839"
                           y3="6.33511"
                           yFract="0.75060545"
                           z3="8.44576"
                           zFract="0.38009721"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22586"
                           xFract="0.50069431"
                           y3="4.22256"
                           yFract="0.50030332"
                           z3="6.33308"
                           zFract="0.2850171"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32966"
                           xFract="0.74995972"
                           y3="4.2198"
                           yFract="0.4999763"
                           z3="4.23127"
                           zFract="0.19042619"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00689"
                           xFract="0.00081635"
                           y3="0.00348"
                           yFract="0.00041232"
                           z3="6.3330"
                           zFract="0.2850135"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.02712"
                           xFract="0.00321327"
                           y3="2.10745"
                           yFract="0.24969787"
                           z3="6.33764"
                           zFract="0.28522232"/>
                     <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="2.13083"
                           xFract="0.25246801"
                           y3="-0.0277"
                           yFract="-0.00328199"
                           z3="6.2900"
                           zFract="0.28307831"/>
                     <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="-0.02027"
                           xFract="-0.00240166"
                           y3="-0.00186"
                           yFract="-0.00022038"
                           z3="4.18076"
                           zFract="0.18815302"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00206"
                           xFract="-0.00024408"
                           y3="0.02125"
                           yFract="0.00251777"
                           z3="8.49424"
                           zFract="0.38227903"/>
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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="0.2498436"
                           y3="2.15514"
                           yFract="0.25534834"
                           z3="4.19126"
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                     <atom elementType="O"
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                           xFract="0.24519076"
                           y3="2.17831"
                           yFract="0.2580936"
                           z3="8.55156"
                           zFract="0.38485869"/>
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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="0.49702014"
                           y3="2.08166"
                           yFract="0.24664218"
                           z3="6.33035"
                           zFract="0.28489424"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="-0.00116"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50288389"
                           y3="0.0549"
                           yFract="0.00650474"
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                           xFract="0.49911493"
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                           yFract="0.00309479"
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                           zFract="0.38041584"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32785"
                           xFract="0.74974526"
                           y3="2.09442"
                           yFract="0.24815403"
                           z3="4.21938"
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                           xFract="0.74966588"
                           y3="2.11464"
                           yFract="0.25054976"
                           z3="8.48307"
                           zFract="0.38177633"/>
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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="0.00536848"
                           y3="6.33218"
                           yFract="0.75025829"
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                           zFract="0.28446715"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.13816"
                           xFract="0.25333649"
                           y3="4.24057"
                           yFract="0.5024372"
                           z3="6.33758"
                           zFract="0.28521962"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00213507"
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                           yFract="0.50084123"
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                           xFract="0.00404147"
                           y3="4.19622"
                           yFract="0.49718246"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
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                  <property dictRef="cml:molmass">
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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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                           z3="9.53306"
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                           y3="2.09858"
                           yFract="0.24864692"
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                           xFract="0.74995024"
                           y3="4.21313"
                           yFract="0.49918602"
                           z3="8.40488"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.0000"
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                           yFract="0.75135782"
                           z3="6.33755"
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                           y3="2.10384"
                           yFract="0.24927014"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.00361"
                           yFract="0.00042773"
                           z3="4.21172"
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                           y3="0.00353"
                           yFract="0.00041825"
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                           y3="6.32389"
                           yFract="0.74927607"
                           z3="8.38493"
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                           yFract="0.25065166"
                           z3="8.34553"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.32378"
                           yFract="0.51229621"
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                           y3="6.33033"
                           yFract="0.7500391"
                           z3="4.22581"
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                           y3="4.2082"
                           yFract="0.4986019"
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                           zFract="0.18987579"/>
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                           xFract="0.75024408"
                           y3="6.32498"
                           yFract="0.74940521"
                           z3="6.33676"
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                           y3="2.11532"
                           yFract="0.25063033"
                           z3="6.3463"
                           zFract="0.28561206"/>
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                           xFract="0.25008886"
                           y3="2.10014"
                           yFract="0.24883175"
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                           y3="6.3432"
                           yFract="0.75156398"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           y3="4.2202"
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                           z3="6.33014"
                           zFract="0.28488479"/>
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                           xFract="0.25184953"
                           y3="-0.11572"
                           yFract="-0.0137109"
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                           y3="0.00643"
                           yFract="0.00076185"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
                     <atom elementType="H"
                           id="a1"
                           x3="2.13749"
                           xFract="0.25325711"
                           y3="2.0777"
                           yFract="0.24617299"
                           z3="9.54205"
                           zFract="0.42943519"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.34883"
                           xFract="0.51526422"
                           y3="2.09872"
                           yFract="0.24866351"
                           z3="8.38871"
                           zFract="0.3775297"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01258"
                           xFract="0.00149052"
                           y3="2.10327"
                           yFract="0.24920261"
                           z3="4.21832"
                           zFract="0.18984338"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33152"
                           xFract="0.75018009"
                           y3="4.21491"
                           yFract="0.49939692"
                           z3="8.4054"
                           zFract="0.37828083"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10972"
                           xFract="0.24996682"
                           y3="6.34246"
                           yFract="0.7514763"
                           z3="6.33622"
                           zFract="0.28515842"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20328"
                           xFract="0.49801896"
                           y3="2.10299"
                           yFract="0.24916943"
                           z3="4.1987"
                           zFract="0.1889604"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32686"
                           xFract="0.74962796"
                           y3="0.00377"
                           yFract="0.00044668"
                           z3="4.21101"
                           zFract="0.1895144"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31064"
                           xFract="0.74770616"
                           y3="0.00127"
                           yFract="0.00015047"
                           z3="8.39352"
                           zFract="0.37774617"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00496"
                           xFract="-0.00058768"
                           y3="6.32279"
                           yFract="0.74914573"
                           z3="8.38199"
                           zFract="0.37722727"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.11397"
                           xFract="-0.01350355"
                           y3="2.11804"
                           yFract="0.25095261"
                           z3="8.34129"
                           zFract="0.37539559"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19988"
                           xFract="0.49761611"
                           y3="-0.0070"
                           yFract="-0.00082938"
                           z3="6.32529"
                           zFract="0.28466652"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12615"
                           xFract="0.25191351"
                           y3="4.3234"
                           yFract="0.51225118"
                           z3="8.33252"
                           zFract="0.3750009"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01008"
                           xFract="0.00119431"
                           y3="6.33055"
                           yFract="0.75006517"
                           z3="4.22558"
                           zFract="0.19017012"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10609"
                           xFract="0.24953673"
                           y3="4.20969"
                           yFract="0.49877844"
                           z3="4.2190"
                           zFract="0.18987399"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33082"
                           xFract="0.75009716"
                           y3="6.32535"
                           yFract="0.74944905"
                           z3="6.33783"
                           zFract="0.28523087"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32633"
                           xFract="0.74956517"
                           y3="2.11492"
                           yFract="0.25058294"
                           z3="6.34493"
                           zFract="0.28555041"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11197"
                           xFract="0.25023341"
                           y3="2.09861"
                           yFract="0.24865047"
                           z3="6.22847"
                           zFract="0.28030918"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21047"
                           xFract="0.49887085"
                           y3="6.34533"
                           yFract="0.75181635"
                           z3="4.21472"
                           zFract="0.18968137"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.00423"
                           xFract="-0.00050118"
                           y3="4.21999"
                           yFract="0.49999882"
                           z3="6.33147"
                           zFract="0.28494464"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1259"
                           xFract="0.25188389"
                           y3="-0.12077"
                           yFract="-0.01430924"
                           z3="8.4570"
                           zFract="0.38060306"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12363"
                           xFract="0.25161493"
                           y3="0.00429"
                           yFract="0.00050829"
                           z3="4.22715"
                           zFract="0.19024077"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22505"
                           xFract="0.50059834"
                           y3="6.33505"
                           yFract="0.75059834"
                           z3="8.44721"
                           zFract="0.38016247"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22657"
                           xFract="0.50077844"
                           y3="4.22383"
                           yFract="0.50045379"
                           z3="6.33388"
                           zFract="0.28505311"/>
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                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32852"
                           xFract="0.74982464"
                           y3="4.21953"
                           yFract="0.49994431"
                           z3="4.23445"
                           zFract="0.19056931"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="0.00862"
                           xFract="0.00102133"
                           y3="0.00452"
                           yFract="0.00053555"
                           z3="6.33599"
                           zFract="0.28514806"/>
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                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.00427488"
                           y3="2.10459"
                           yFract="0.249359"
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                           zFract="0.28507831"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a40 a60" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.14472"
                           xFract="0.25411374"
                           y3="2.06963"
                           yFract="0.24521682"
                           z3="9.5690"
                           zFract="0.43064806"/>
                     <atom elementType="Ni"
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                           x3="4.36228"
                           xFract="0.51685782"
                           y3="2.09914"
                           yFract="0.24871327"
                           z3="8.37354"
                           zFract="0.37684698"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0111"
                           xFract="0.00131517"
                           y3="2.10347"
                           yFract="0.2492263"
                           z3="4.21504"
                           zFract="0.18969577"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33735"
                           xFract="0.75087085"
                           y3="4.22027"
                           yFract="0.50003199"
                           z3="8.40697"
                           zFract="0.37835149"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11516"
                           xFract="0.25061137"
                           y3="6.34543"
                           yFract="0.7518282"
                           z3="6.33221"
                           zFract="0.28497795"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20394"
                           xFract="0.49809716"
                           y3="2.10044"
                           yFract="0.2488673"
                           z3="4.1919"
                           zFract="0.18865437"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32183"
                           xFract="0.74903199"
                           y3="0.00426"
                           yFract="0.00050474"
                           z3="4.20889"
                           zFract="0.18941899"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30793"
                           xFract="0.74738507"
                           y3="-0.00551"
                           yFract="-0.00065284"
                           z3="8.38428"
                           zFract="0.37733033"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0104"
                           xFract="-0.00123223"
                           y3="6.3195"
                           yFract="0.74875592"
                           z3="8.37319"
                           zFract="0.37683123"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.11853"
                           xFract="-0.01404384"
                           y3="2.12564"
                           yFract="0.25185308"
                           z3="8.32857"
                           zFract="0.37482313"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19431"
                           xFract="0.49695616"
                           y3="-0.00898"
                           yFract="-0.00106398"
                           z3="6.3219"
                           zFract="0.28451395"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12678"
                           xFract="0.25198815"
                           y3="4.32225"
                           yFract="0.51211493"
                           z3="8.31622"
                           zFract="0.37426733"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01351"
                           xFract="0.00160071"
                           y3="6.33122"
                           yFract="0.75014455"
                           z3="4.22489"
                           zFract="0.19013906"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10919"
                           xFract="0.24990403"
                           y3="4.21415"
                           yFract="0.49930687"
                           z3="4.21885"
                           zFract="0.18986724"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32709"
                           xFract="0.74965521"
                           y3="6.32649"
                           yFract="0.74958412"
                           z3="6.34105"
                           zFract="0.28537579"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32058"
                           xFract="0.74888389"
                           y3="2.11373"
                           yFract="0.25044194"
                           z3="6.34081"
                           zFract="0.28536499"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11562"
                           xFract="0.25066588"
                           y3="2.09403"
                           yFract="0.24810782"
                           z3="6.21532"
                           zFract="0.27971737"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20403"
                           xFract="0.49810782"
                           y3="6.35172"
                           yFract="0.75257346"
                           z3="4.21241"
                           zFract="0.18957741"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.00427"
                           xFract="-0.00050592"
                           y3="4.21937"
                           yFract="0.49992536"
                           z3="6.33547"
                           zFract="0.28512466"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12679"
                           xFract="0.25198934"
                           y3="-0.13591"
                           yFract="-0.01610308"
                           z3="8.4646"
                           zFract="0.38094509"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13304"
                           xFract="0.25272986"
                           y3="-0.00214"
                           yFract="-0.00025355"
                           z3="4.22517"
                           zFract="0.19015167"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2333"
                           xFract="0.50157583"
                           y3="6.33295"
                           yFract="0.75034953"
                           z3="8.44903"
                           zFract="0.38024437"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22615"
                           xFract="0.50072867"
                           y3="4.22566"
                           yFract="0.50067062"
                           z3="6.33465"
                           zFract="0.28508776"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32587"
                           xFract="0.74951066"
                           y3="4.2188"
                           yFract="0.49985782"
                           z3="4.23837"
                           zFract="0.19074572"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01053"
                           xFract="0.00124763"
                           y3="0.00595"
                           yFract="0.00070498"
                           z3="6.34209"
                           zFract="0.28542259"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.04842"
                           xFract="0.00573697"
                           y3="2.09863"
                           yFract="0.24865284"
                           z3="6.32311"
                           zFract="0.28456841"/>
                     <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="2.13498"
                           xFract="0.25295972"
                           y3="-0.0506"
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                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
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                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
                     <atom elementType="H"
                           id="a1"
                           x3="2.14993"
                           xFract="0.25473104"
                           y3="2.06383"
                           yFract="0.24452962"
                           z3="9.58837"
                           zFract="0.4315198"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.37195"
                           xFract="0.51800355"
                           y3="2.09945"
                           yFract="0.24875"
                           z3="8.36263"
                           zFract="0.37635599"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01005"
                           xFract="0.00119076"
                           y3="2.10361"
                           yFract="0.24924289"
                           z3="4.21269"
                           zFract="0.18959001"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34154"
                           xFract="0.7513673"
                           y3="4.22412"
                           yFract="0.50048815"
                           z3="8.4081"
                           zFract="0.37840234"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11906"
                           xFract="0.25107346"
                           y3="6.34757"
                           yFract="0.75208175"
                           z3="6.32933"
                           zFract="0.28484833"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20442"
                           xFract="0.49815403"
                           y3="2.09861"
                           yFract="0.24865047"
                           z3="4.18702"
                           zFract="0.18843474"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31822"
                           xFract="0.74860427"
                           y3="0.00461"
                           yFract="0.00054621"
                           z3="4.20736"
                           zFract="0.18935014"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30598"
                           xFract="0.74715403"
                           y3="-0.01038"
                           yFract="-0.00122986"
                           z3="8.37764"
                           zFract="0.3770315"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.01431"
                           xFract="-0.0016955"
                           y3="6.31713"
                           yFract="0.74847512"
                           z3="8.36686"
                           zFract="0.37654635"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.12181"
                           xFract="-0.01443246"
                           y3="2.13111"
                           yFract="0.25250118"
                           z3="8.31943"
                           zFract="0.37441179"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19031"
                           xFract="0.49648223"
                           y3="-0.01041"
                           yFract="-0.00123341"
                           z3="6.31946"
                           zFract="0.28440414"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12723"
                           xFract="0.25204147"
                           y3="4.32143"
                           yFract="0.51201777"
                           z3="8.30451"
                           zFract="0.37374032"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01598"
                           xFract="0.00189336"
                           y3="6.33171"
                           yFract="0.75020261"
                           z3="4.22439"
                           zFract="0.19011656"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11141"
                           xFract="0.25016706"
                           y3="4.21736"
                           yFract="0.4996872"
                           z3="4.21875"
                           zFract="0.18986274"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32442"
                           xFract="0.74933886"
                           y3="6.3273"
                           yFract="0.74968009"
                           z3="6.34335"
                           zFract="0.2854793"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31645"
                           xFract="0.74839455"
                           y3="2.11288"
                           yFract="0.25034123"
                           z3="6.33785"
                           zFract="0.28523177"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11825"
                           xFract="0.25097749"
                           y3="2.09073"
                           yFract="0.24771682"
                           z3="6.20586"
                           zFract="0.27929163"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.1994"
                           xFract="0.49755924"
                           y3="6.35631"
                           yFract="0.7531173"
                           z3="4.21075"
                           zFract="0.1895027"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.0043"
                           xFract="-0.00050948"
                           y3="4.21892"
                           yFract="0.49987204"
                           z3="6.33834"
                           zFract="0.28525383"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12743"
                           xFract="0.25206517"
                           y3="-0.1468"
                           yFract="-0.01739336"
                           z3="8.47006"
                           zFract="0.38119082"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1398"
                           xFract="0.25353081"
                           y3="-0.00676"
                           yFract="-0.00080095"
                           z3="4.22374"
                           zFract="0.19008731"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23924"
                           xFract="0.50227962"
                           y3="6.33143"
                           yFract="0.75016943"
                           z3="8.45035"
                           zFract="0.38030378"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22585"
                           xFract="0.50069313"
                           y3="4.22698"
                           yFract="0.50082701"
                           z3="6.3352"
                           zFract="0.28511251"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32397"
                           xFract="0.74928555"
                           y3="4.21827"
                           yFract="0.49979502"
                           z3="4.24118"
                           zFract="0.19087219"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01191"
                           xFract="0.00141114"
                           y3="0.00697"
                           yFract="0.00082583"
                           z3="6.34648"
                           zFract="0.28562016"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0573"
                           xFract="0.0067891"
                           y3="2.09435"
                           yFract="0.24814573"
                           z3="6.31497"
                           zFract="0.28420207"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13552"
                           xFract="0.2530237"
                           y3="-0.06028"
                           yFract="-0.00714218"
                           z3="6.24267"
                           zFract="0.28094824"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00475"
                           y3="-0.00304"
                           yFract="-0.00036019"
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                           zFract="0.18620972"/>
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                           xFract="-0.00248934"
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                           yFract="0.00328436"
                           z3="8.52518"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           yFract="0.25860782"
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                           yFract="0.2500"
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                           yFract="0.24376422"
                           z3="6.33634"
                           zFract="0.28516382"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.01162796"
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                           zFract="0.18997525"/>
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                           yFract="0.00508057"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           x3="6.3381"
                           xFract="0.75095972"
                           y3="2.09092"
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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 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.16608"
                           xFract="0.25664455"
                           y3="2.04693"
                           yFract="0.24252725"
                           z3="9.66834"
                           zFract="0.43511881"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.34924"
                           xFract="0.5153128"
                           y3="2.10642"
                           yFract="0.24957583"
                           z3="8.35059"
                           zFract="0.37581413"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00373"
                           xFract="0.00044194"
                           y3="2.09832"
                           yFract="0.24861611"
                           z3="4.19769"
                           zFract="0.18891494"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.35287"
                           xFract="0.75270972"
                           y3="4.23371"
                           yFract="0.50162441"
                           z3="8.43479"
                           zFract="0.37960351"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11947"
                           xFract="0.25112204"
                           y3="6.34761"
                           yFract="0.75208649"
                           z3="6.32127"
                           zFract="0.2844856"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20919"
                           xFract="0.49871919"
                           y3="2.09886"
                           yFract="0.24868009"
                           z3="4.17837"
                           zFract="0.18804545"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32127"
                           xFract="0.74896564"
                           y3="0.00238"
                           yFract="0.00028199"
                           z3="4.20394"
                           zFract="0.18919622"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31031"
                           xFract="0.74766706"
                           y3="-0.02074"
                           yFract="-0.00245735"
                           z3="8.38115"
                           zFract="0.37718947"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02255"
                           xFract="-0.0026718"
                           y3="6.31463"
                           yFract="0.74817891"
                           z3="8.37088"
                           zFract="0.37672727"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.08742"
                           xFract="-0.01035782"
                           y3="2.14174"
                           yFract="0.25376066"
                           z3="8.33429"
                           zFract="0.37508056"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18621"
                           xFract="0.49599645"
                           y3="-0.00967"
                           yFract="-0.00114573"
                           z3="6.31558"
                           zFract="0.28422952"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1259"
                           xFract="0.25188389"
                           y3="4.27126"
                           yFract="0.50607346"
                           z3="8.31768"
                           zFract="0.37433303"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01603"
                           xFract="0.00189929"
                           y3="6.3424"
                           yFract="0.75146919"
                           z3="4.21706"
                           zFract="0.18978668"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11957"
                           xFract="0.25113389"
                           y3="4.22262"
                           yFract="0.50031043"
                           z3="4.21463"
                           zFract="0.18967732"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31757"
                           xFract="0.74852725"
                           y3="6.33209"
                           yFract="0.75024763"
                           z3="6.34622"
                           zFract="0.28560846"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30483"
                           xFract="0.74701777"
                           y3="2.10753"
                           yFract="0.24970735"
                           z3="6.32565"
                           zFract="0.28468272"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12402"
                           xFract="0.25166114"
                           y3="2.07848"
                           yFract="0.2462654"
                           z3="6.20515"
                           zFract="0.27925968"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19038"
                           xFract="0.49649052"
                           y3="6.36477"
                           yFract="0.75411967"
                           z3="4.20761"
                           zFract="0.18936139"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.00986"
                           xFract="-0.00116825"
                           y3="4.21784"
                           yFract="0.49974408"
                           z3="6.34039"
                           zFract="0.28534608"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12219"
                           xFract="0.25144431"
                           y3="-0.14057"
                           yFract="-0.01665521"
                           z3="8.48624"
                           zFract="0.38191899"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.14773"
                           xFract="0.25447038"
                           y3="-0.02182"
                           yFract="-0.00258531"
                           z3="4.20251"
                           zFract="0.18913186"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25523"
                           xFract="0.50417417"
                           y3="6.32104"
                           yFract="0.74893839"
                           z3="8.45903"
                           zFract="0.38069442"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22464"
                           xFract="0.50054976"
                           y3="4.22848"
                           yFract="0.50100474"
                           z3="6.33664"
                           zFract="0.28517732"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3170"
                           xFract="0.74845972"
                           y3="4.21981"
                           yFract="0.49997749"
                           z3="4.24853"
                           zFract="0.19120297"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01137"
                           xFract="0.00134716"
                           y3="0.00806"
                           yFract="0.00095498"
                           z3="6.35164"
                           zFract="0.28585239"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.08794"
                           xFract="0.01041943"
                           y3="2.08124"
                           yFract="0.24659242"
                           z3="6.2919"
                           zFract="0.28316382"/>
                     <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="2.12751"
                           xFract="0.25207464"
                           y3="-0.0831"
                           yFract="-0.00984597"
                           z3="6.21308"
                           zFract="0.27961656"/>
                     <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="-0.03745"
                           xFract="-0.0044372"
                           y3="-0.00021"
                           yFract="-0.00002488"
                           z3="4.14178"
                           zFract="0.18639874"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.03209"
                           xFract="-0.00380213"
                           y3="0.02058"
                           yFract="0.00243839"
                           z3="8.52199"
                           zFract="0.3835279"/>
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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="0.24717654"
                           y3="2.18565"
                           yFract="0.25896327"
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                           xFract="0.24024171"
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                           yFract="0.26966588"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           y3="2.05129"
                           yFract="0.24304384"
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                           zFract="0.28521062"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               </molecule>
               <molecule id="calculation.position.13">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.25688152"
                           y3="2.04622"
                           yFract="0.24244313"
                           z3="9.67436"
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                           x3="4.34368"
                           xFract="0.51465403"
                           y3="2.10799"
                           yFract="0.24976185"
                           z3="8.34945"
                           zFract="0.37576283"/>
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                           x3="0.00281"
                           xFract="0.00033294"
                           y3="2.09708"
                           yFract="0.24846919"
                           z3="4.19424"
                           zFract="0.18875968"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.35479"
                           xFract="0.7529372"
                           y3="4.23459"
                           yFract="0.50172867"
                           z3="8.44127"
                           zFract="0.37989514"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11843"
                           xFract="0.25099882"
                           y3="6.34712"
                           yFract="0.75202844"
                           z3="6.32052"
                           zFract="0.28445185"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20994"
                           xFract="0.49880806"
                           y3="2.09919"
                           yFract="0.24871919"
                           z3="4.1768"
                           zFract="0.1879748"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32282"
                           xFract="0.74914929"
                           y3="0.00168"
                           yFract="0.00019905"
                           z3="4.20358"
                           zFract="0.18918002"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31154"
                           xFract="0.7478128"
                           y3="-0.0214"
                           yFract="-0.00253555"
                           z3="8.3832"
                           zFract="0.37728173"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02319"
                           xFract="-0.00274763"
                           y3="6.31472"
                           yFract="0.74818957"
                           z3="8.37256"
                           zFract="0.37680288"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.07941"
                           xFract="-0.00940877"
                           y3="2.14311"
                           yFract="0.25392299"
                           z3="8.33873"
                           zFract="0.37528038"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18542"
                           xFract="0.49590284"
                           y3="-0.00955"
                           yFract="-0.00113152"
                           z3="6.3152"
                           zFract="0.28421242"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12573"
                           xFract="0.25186374"
                           y3="4.26231"
                           yFract="0.50501303"
                           z3="8.32185"
                           zFract="0.3745207"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01556"
                           xFract="0.0018436"
                           y3="6.34482"
                           yFract="0.75175592"
                           z3="4.21558"
                           zFract="0.18972007"/>
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                           id="a21"
                           x3="2.12091"
                           xFract="0.25129265"
                           y3="4.22251"
                           yFract="0.50029739"
                           z3="4.21307"
                           zFract="0.18960711"/>
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                           id="a22"
                           x3="6.31624"
                           xFract="0.74836967"
                           y3="6.33309"
                           yFract="0.75036611"
                           z3="6.34671"
                           zFract="0.28563051"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30282"
                           xFract="0.74677962"
                           y3="2.10638"
                           yFract="0.24957109"
                           z3="6.3241"
                           zFract="0.28461296"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1245"
                           xFract="0.25171801"
                           y3="2.07498"
                           yFract="0.24585071"
                           z3="6.20508"
                           zFract="0.27925653"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.18898"
                           xFract="0.49632464"
                           y3="6.36624"
                           yFract="0.75429384"
                           z3="4.20727"
                           zFract="0.18934608"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.01213"
                           xFract="-0.0014372"
                           y3="4.21775"
                           yFract="0.49973341"
                           z3="6.3398"
                           zFract="0.28531953"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12076"
                           xFract="0.25127488"
                           y3="-0.13773"
                           yFract="-0.01631872"
                           z3="8.48983"
                           zFract="0.38208056"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.14852"
                           xFract="0.25456398"
                           y3="-0.02481"
                           yFract="-0.00293957"
                           z3="4.19678"
                           zFract="0.18887399"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.25753"
                           xFract="0.50444668"
                           y3="6.31851"
                           yFract="0.74863863"
                           z3="8.46124"
                           zFract="0.38079388"/>
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                           x3="4.22454"
                           xFract="0.50053791"
                           y3="4.22896"
                           yFract="0.50106161"
                           z3="6.33695"
                           zFract="0.28519127"/>
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                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="6.31574"
                           xFract="0.74831043"
                           y3="4.22072"
                           yFract="0.50008531"
                           z3="4.25015"
                           zFract="0.19127588"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.00128555"
                           y3="0.00834"
                           yFract="0.00098815"
                           z3="6.35241"
                           zFract="0.28588704"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
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                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
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                     <bond atomRefs2="a38 a47" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
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                     <bond atomRefs2="a41 a72" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.17358"
                           xFract="0.25753318"
                           y3="2.04427"
                           yFract="0.24221209"
                           z3="9.69086"
                           zFract="0.43613231"/>
                     <atom elementType="Ni"
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                           x3="4.32847"
                           xFract="0.5128519"
                           y3="2.11231"
                           yFract="0.2502737"
                           z3="8.34633"
                           zFract="0.37562241"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00028"
                           xFract="0.00003318"
                           y3="2.09367"
                           yFract="0.24806517"
                           z3="4.18478"
                           zFract="0.18833393"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.36006"
                           xFract="0.75356161"
                           y3="4.2370"
                           yFract="0.50201422"
                           z3="8.45905"
                           zFract="0.38069532"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11555"
                           xFract="0.25065758"
                           y3="6.34576"
                           yFract="0.7518673"
                           z3="6.31849"
                           zFract="0.28436049"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.21199"
                           xFract="0.49905095"
                           y3="2.10009"
                           yFract="0.24882583"
                           z3="4.17252"
                           zFract="0.18778218"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32706"
                           xFract="0.74965166"
                           y3="-0.00024"
                           yFract="-0.00002844"
                           z3="4.2026"
                           zFract="0.18913591"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31492"
                           xFract="0.74821327"
                           y3="-0.02322"
                           yFract="-0.00275118"
                           z3="8.38882"
                           zFract="0.37753465"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02495"
                           xFract="-0.00295616"
                           y3="6.31497"
                           yFract="0.74821919"
                           z3="8.37715"
                           zFract="0.37700945"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.05746"
                           xFract="-0.00680806"
                           y3="2.14687"
                           yFract="0.25436848"
                           z3="8.35088"
                           zFract="0.37582718"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18326"
                           xFract="0.49564692"
                           y3="-0.00921"
                           yFract="-0.00109123"
                           z3="6.31416"
                           zFract="0.28416562"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12528"
                           xFract="0.25181043"
                           y3="4.23776"
                           yFract="0.50210427"
                           z3="8.33328"
                           zFract="0.3750351"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01427"
                           xFract="0.00169076"
                           y3="6.35146"
                           yFract="0.75254265"
                           z3="4.21153"
                           zFract="0.1895378"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.12459"
                           xFract="0.25172867"
                           y3="4.22221"
                           yFract="0.50026185"
                           z3="4.20877"
                           zFract="0.18941359"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31258"
                           xFract="0.74793602"
                           y3="6.33583"
                           yFract="0.75069076"
                           z3="6.34805"
                           zFract="0.28569082"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29731"
                           xFract="0.74612678"
                           y3="2.10325"
                           yFract="0.24920024"
                           z3="6.31985"
                           zFract="0.28442169"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12581"
                           xFract="0.25187322"
                           y3="2.06539"
                           yFract="0.24471445"
                           z3="6.20489"
                           zFract="0.27924797"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.18513"
                           xFract="0.49586848"
                           y3="6.37028"
                           yFract="0.75477251"
                           z3="4.20633"
                           zFract="0.18930378"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.01835"
                           xFract="-0.00217417"
                           y3="4.2175"
                           yFract="0.49970379"
                           z3="6.3382"
                           zFract="0.28524752"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11685"
                           xFract="0.25081161"
                           y3="-0.12993"
                           yFract="-0.01539455"
                           z3="8.49965"
                           zFract="0.3825225"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.15067"
                           xFract="0.25481872"
                           y3="-0.03301"
                           yFract="-0.00391114"
                           z3="4.18108"
                           zFract="0.18816742"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26384"
                           xFract="0.50519431"
                           y3="6.31158"
                           yFract="0.74781754"
                           z3="8.46729"
                           zFract="0.38106616"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22425"
                           xFract="0.50050355"
                           y3="4.23027"
                           yFract="0.50121682"
                           z3="6.33779"
                           zFract="0.28522907"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31228"
                           xFract="0.74790047"
                           y3="4.22321"
                           yFract="0.50038033"
                           z3="4.25458"
                           zFract="0.19147525"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00942"
                           xFract="0.00111611"
                           y3="0.00911"
                           yFract="0.00107938"
                           z3="6.35451"
                           zFract="0.28598155"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.11948"
                           xFract="0.0141564"
                           y3="2.07114"
                           yFract="0.24539573"
                           z3="6.27871"
                           zFract="0.28257021"/>
                     <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="2.1209"
                           xFract="0.25129147"
                           y3="-0.10164"
                           yFract="-0.01204265"
                           z3="6.18947"
                           zFract="0.27855401"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.00226"
                           yFract="0.00026777"
                           z3="4.1511"
                           zFract="0.18681818"/>
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                           xFract="-0.00435071"
                           y3="0.01378"
                           yFract="0.0016327"
                           z3="8.51533"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24632583"
                           y3="2.18486"
                           yFract="0.25886967"
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                           zFract="0.18379433"/>
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                           xFract="0.23946445"
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                           yFract="0.27074645"
                           z3="8.7826"
                           zFract="0.39525653"/>
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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="0.48567891"
                           y3="2.04992"
                           yFract="0.24288152"
                           z3="6.33611"
                           zFract="0.28515347"/>
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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="0.7448436"
                           y3="-0.01454"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50611493"
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                           yFract="0.01279147"
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                           xFract="0.49949408"
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                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.17241"
                           xFract="0.25739455"
                           y3="2.04466"
                           yFract="0.24225829"
                           z3="9.68979"
                           zFract="0.43608416"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.3354"
                           xFract="0.51367299"
                           y3="2.11042"
                           yFract="0.25004976"
                           z3="8.3492"
                           zFract="0.37575158"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00221"
                           xFract="0.00026185"
                           y3="2.09501"
                           yFract="0.24822393"
                           z3="4.18868"
                           zFract="0.18850945"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.35689"
                           xFract="0.75318602"
                           y3="4.23397"
                           yFract="0.50165521"
                           z3="8.45292"
                           zFract="0.38041944"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11535"
                           xFract="0.25063389"
                           y3="6.34529"
                           yFract="0.75181161"
                           z3="6.32037"
                           zFract="0.28444509"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.21048"
                           xFract="0.49887204"
                           y3="2.10001"
                           yFract="0.24881635"
                           z3="4.1747"
                           zFract="0.18788029"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32648"
                           xFract="0.74958294"
                           y3="0.00032"
                           yFract="0.00003791"
                           z3="4.20367"
                           zFract="0.18918407"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31362"
                           xFract="0.74805924"
                           y3="-0.01973"
                           yFract="-0.00233768"
                           z3="8.38808"
                           zFract="0.37750135"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02271"
                           xFract="-0.00269076"
                           y3="6.31603"
                           yFract="0.74834479"
                           z3="8.37587"
                           zFract="0.37695185"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.06577"
                           xFract="-0.00779265"
                           y3="2.14399"
                           yFract="0.25402725"
                           z3="8.34707"
                           zFract="0.37565572"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18391"
                           xFract="0.49572393"
                           y3="-0.00947"
                           yFract="-0.00112204"
                           z3="6.31529"
                           zFract="0.28421647"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12593"
                           xFract="0.25188744"
                           y3="4.25054"
                           yFract="0.50361848"
                           z3="8.32977"
                           zFract="0.37487714"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01403"
                           xFract="0.00166232"
                           y3="6.34884"
                           yFract="0.75223223"
                           z3="4.21348"
                           zFract="0.18962556"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.12248"
                           xFract="0.25147867"
                           y3="4.21983"
                           yFract="0.49997986"
                           z3="4.20948"
                           zFract="0.18944554"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31404"
                           xFract="0.748109"
                           y3="6.33473"
                           yFract="0.75056043"
                           z3="6.34776"
                           zFract="0.28567777"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30014"
                           xFract="0.74646209"
                           y3="2.10452"
                           yFract="0.24935071"
                           z3="6.32409"
                           zFract="0.28461251"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1241"
                           xFract="0.25167062"
                           y3="2.0674"
                           yFract="0.24495261"
                           z3="6.20437"
                           zFract="0.27922457"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.18756"
                           xFract="0.4961564"
                           y3="6.36852"
                           yFract="0.75456398"
                           z3="4.2071"
                           zFract="0.18933843"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.01795"
                           xFract="-0.00212678"
                           y3="4.21776"
                           yFract="0.4997346"
                           z3="6.33695"
                           zFract="0.28519127"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11809"
                           xFract="0.25095853"
                           y3="-0.1312"
                           yFract="-0.01554502"
                           z3="8.49616"
                           zFract="0.38236544"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1487"
                           xFract="0.25458531"
                           y3="-0.02916"
                           yFract="-0.00345498"
                           z3="4.18542"
                           zFract="0.18836274"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25982"
                           xFract="0.50471801"
                           y3="6.31395"
                           yFract="0.74809834"
                           z3="8.46532"
                           zFract="0.3809775"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2246"
                           xFract="0.50054502"
                           y3="4.22991"
                           yFract="0.50117417"
                           z3="6.33751"
                           zFract="0.28521647"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31398"
                           xFract="0.7481019"
                           y3="4.22304"
                           yFract="0.50036019"
                           z3="4.25317"
                           zFract="0.19141179"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00923"
                           xFract="0.0010936"
                           y3="0.00923"
                           yFract="0.0010936"
                           z3="6.35331"
                           zFract="0.28592754"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.11494"
                           xFract="0.01361848"
                           y3="2.07393"
                           yFract="0.2457263"
                           z3="6.28519"
                           zFract="0.28286184"/>
                     <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="2.12315"
                           xFract="0.25155806"
                           y3="-0.09594"
                           yFract="-0.0113673"
                           z3="6.19523"
                           zFract="0.27881323"/>
                     <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="-0.03243"
                           xFract="-0.00384242"
                           y3="0.00139"
                           yFract="0.00016469"
                           z3="4.14991"
                           zFract="0.18676463"/>
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                           id="a48"
                           x3="-0.03346"
                           xFract="-0.00396445"
                           y3="0.01521"
                           yFract="0.00180213"
                           z3="8.51628"
                           zFract="0.38327093"/>
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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="0.24665403"
                           y3="2.18398"
                           yFract="0.2587654"
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                           zFract="0.18414491"/>
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                           xFract="0.23950118"
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                           yFract="0.27022749"
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                           zFract="0.39438074"/>
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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="0.48621801"
                           y3="2.05152"
                           yFract="0.24307109"
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                           zFract="0.28514896"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a37 a52" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               <molecule id="calculation.position.18">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.25775711"
                           y3="2.0435"
                           yFract="0.24212085"
                           z3="9.70634"
                           zFract="0.43682898"/>
                     <atom elementType="Ni"
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                           x3="4.33797"
                           xFract="0.51397749"
                           y3="2.10993"
                           yFract="0.24999171"
                           z3="8.35408"
                           zFract="0.3759712"/>
                     <atom elementType="Ni"
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                           x3="0.00497"
                           xFract="0.00058886"
                           y3="2.09494"
                           yFract="0.24821564"
                           z3="4.18905"
                           zFract="0.1885261"/>
                     <atom elementType="Ni"
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                           x3="6.35367"
                           xFract="0.7528045"
                           y3="4.22776"
                           yFract="0.50091943"
                           z3="8.45579"
                           zFract="0.3805486"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1113"
                           xFract="0.25015403"
                           y3="6.34228"
                           yFract="0.75145498"
                           z3="6.32357"
                           zFract="0.28458911"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20843"
                           xFract="0.49862915"
                           y3="2.10085"
                           yFract="0.24891588"
                           z3="4.17612"
                           zFract="0.18794419"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32981"
                           xFract="0.74997749"
                           y3="-0.00029"
                           yFract="-0.00003436"
                           z3="4.2057"
                           zFract="0.18927543"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31376"
                           xFract="0.74807583"
                           y3="-0.01146"
                           yFract="-0.00135782"
                           z3="8.3926"
                           zFract="0.37770477"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.01809"
                           xFract="-0.00214336"
                           y3="6.31953"
                           yFract="0.74875948"
                           z3="8.37754"
                           zFract="0.377027"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.06443"
                           xFract="-0.00763389"
                           y3="2.13984"
                           yFract="0.25353555"
                           z3="8.35018"
                           zFract="0.37579568"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18326"
                           xFract="0.49564692"
                           y3="-0.00984"
                           yFract="-0.00116588"
                           z3="6.31743"
                           zFract="0.28431278"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12735"
                           xFract="0.25205569"
                           y3="4.25948"
                           yFract="0.50467773"
                           z3="8.33292"
                           zFract="0.3750189"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01175"
                           xFract="0.00139218"
                           y3="6.34892"
                           yFract="0.75224171"
                           z3="4.21446"
                           zFract="0.18966967"/>
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                           id="a21"
                           x3="2.12055"
                           xFract="0.25125"
                           y3="4.21231"
                           yFract="0.49908886"
                           z3="4.20646"
                           zFract="0.18930963"/>
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                           id="a22"
                           x3="6.31403"
                           xFract="0.74810782"
                           y3="6.3347"
                           yFract="0.75055687"
                           z3="6.34847"
                           zFract="0.28570972"/>
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                           id="a23"
                           x3="6.30203"
                           xFract="0.74668602"
                           y3="2.10458"
                           yFract="0.24935782"
                           z3="6.3317"
                           zFract="0.284955"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12052"
                           xFract="0.25124645"
                           y3="2.06196"
                           yFract="0.24430806"
                           z3="6.20258"
                           zFract="0.27914401"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19024"
                           xFract="0.49647393"
                           y3="6.36806"
                           yFract="0.75450948"
                           z3="4.20831"
                           zFract="0.18939289"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.02418"
                           xFract="-0.00286493"
                           y3="4.21823"
                           yFract="0.49979028"
                           z3="6.33128"
                           zFract="0.28493609"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11711"
                           xFract="0.25084242"
                           y3="-0.12567"
                           yFract="-0.01488981"
                           z3="8.49746"
                           zFract="0.38242394"/>
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                           id="a30"
                           x3="2.14535"
                           xFract="0.25418839"
                           y3="-0.02742"
                           yFract="-0.00324882"
                           z3="4.17964"
                           zFract="0.18810261"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="4.2553"
                           xFract="0.50418246"
                           y3="6.31276"
                           yFract="0.74795735"
                           z3="8.46665"
                           zFract="0.38103735"/>
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                           x3="4.2253"
                           xFract="0.50062796"
                           y3="4.2304"
                           yFract="0.50123223"
                           z3="6.33769"
                           zFract="0.28522457"/>
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                           id="a35"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.31497"
                           xFract="0.74821919"
                           y3="4.22552"
                           yFract="0.50065403"
                           z3="4.25422"
                           zFract="0.19145905"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00082227"
                           y3="0.01051"
                           yFract="0.00124526"
                           z3="6.35224"
                           zFract="0.28587939"/>
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                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.18586"
                           xFract="0.25898815"
                           y3="2.03799"
                           yFract="0.24146801"
                           z3="9.76553"
                           zFract="0.4394928"/>
                     <atom elementType="Ni"
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                           x3="4.34278"
                           xFract="0.51454739"
                           y3="2.10802"
                           yFract="0.2497654"
                           z3="8.36581"
                           zFract="0.3764991"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01111"
                           xFract="0.00131635"
                           y3="2.09493"
                           yFract="0.24821445"
                           z3="4.1920"
                           zFract="0.18865887"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34589"
                           xFract="0.7518827"
                           y3="4.21379"
                           yFract="0.49926422"
                           z3="8.46129"
                           zFract="0.38079613"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10444"
                           xFract="0.24934123"
                           y3="6.33457"
                           yFract="0.75054147"
                           z3="6.32927"
                           zFract="0.28484563"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20398"
                           xFract="0.4981019"
                           y3="2.1019"
                           yFract="0.24904028"
                           z3="4.18072"
                           zFract="0.18815122"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33742"
                           xFract="0.75087915"
                           y3="-0.00084"
                           yFract="-0.00009953"
                           z3="4.21098"
                           zFract="0.18951305"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31334"
                           xFract="0.74802607"
                           y3="0.0081"
                           yFract="0.00095972"
                           z3="8.40263"
                           zFract="0.37815617"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00702"
                           xFract="-0.00083175"
                           y3="6.32853"
                           yFract="0.74982583"
                           z3="8.38028"
                           zFract="0.37715032"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.05871"
                           xFract="-0.00695616"
                           y3="2.12989"
                           yFract="0.25235664"
                           z3="8.35807"
                           zFract="0.37615077"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18094"
                           xFract="0.49537204"
                           y3="-0.01103"
                           yFract="-0.00130687"
                           z3="6.32253"
                           zFract="0.2845423"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.13012"
                           xFract="0.25238389"
                           y3="4.27632"
                           yFract="0.50667299"
                           z3="8.34225"
                           zFract="0.37543879"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00724"
                           xFract="0.00085782"
                           y3="6.34847"
                           yFract="0.75218839"
                           z3="4.21759"
                           zFract="0.18981053"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11495"
                           xFract="0.25058649"
                           y3="4.19592"
                           yFract="0.49714692"
                           z3="4.20123"
                           zFract="0.18907426"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31434"
                           xFract="0.74814455"
                           y3="6.33465"
                           yFract="0.75055095"
                           z3="6.35202"
                           zFract="0.28586949"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30734"
                           xFract="0.74731517"
                           y3="2.10522"
                           yFract="0.24943365"
                           z3="6.35056"
                           zFract="0.28580378"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11217"
                           xFract="0.25025711"
                           y3="2.04827"
                           yFract="0.24268602"
                           z3="6.2006"
                           zFract="0.27905491"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19711"
                           xFract="0.49728791"
                           y3="6.36683"
                           yFract="0.75436374"
                           z3="4.21171"
                           zFract="0.1895459"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.04033"
                           xFract="-0.00477844"
                           y3="4.21923"
                           yFract="0.49990877"
                           z3="6.31696"
                           zFract="0.28429163"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11483"
                           xFract="0.25057227"
                           y3="-0.10995"
                           yFract="-0.01302725"
                           z3="8.49987"
                           zFract="0.3825324"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13701"
                           xFract="0.25320024"
                           y3="-0.02313"
                           yFract="-0.00274052"
                           z3="4.16663"
                           zFract="0.1875171"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24465"
                           xFract="0.50292062"
                           y3="6.31123"
                           yFract="0.74777607"
                           z3="8.46867"
                           zFract="0.38112826"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22619"
                           xFract="0.50073341"
                           y3="4.23104"
                           yFract="0.50130806"
                           z3="6.33782"
                           zFract="0.28523042"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31758"
                           xFract="0.74852844"
                           y3="4.23059"
                           yFract="0.50125474"
                           z3="4.25646"
                           zFract="0.19155986"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00128"
                           xFract="0.00015166"
                           y3="0.01327"
                           yFract="0.00157227"
                           z3="6.34869"
                           zFract="0.28571962"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.16446"
                           xFract="0.01948578"
                           y3="2.07188"
                           yFract="0.24548341"
                           z3="6.31467"
                           zFract="0.28418857"/>
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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="2.12632"
                           xFract="0.25193365"
                           y3="-0.09285"
                           yFract="-0.01100118"
                           z3="6.18384"
                           zFract="0.27830063"/>
                     <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="-0.00245972"
                           y3="-0.00028"
                           yFract="-0.00003318"
                           z3="4.16578"
                           zFract="0.18747885"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00154265"
                           y3="0.00928"
                           yFract="0.00109953"
                           z3="8.50676"
                           zFract="0.38284248"/>
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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="2.09013"
                           xFract="0.24764573"
                           y3="2.17197"
                           yFract="0.25734242"
                           z3="4.09223"
                           zFract="0.18416877"/>
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                           x3="2.00171"
                           xFract="0.23716943"
                           y3="2.26703"
                           yFract="0.26860545"
                           z3="8.83015"
                           zFract="0.39739649"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.05483"
                           xFract="0.48043009"
                           y3="2.06439"
                           yFract="0.24459597"
                           z3="6.33205"
                           zFract="0.28497075"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a27 a50" 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 a68" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
                     <atom elementType="H"
                           id="a1"
                           x3="2.18747"
                           xFract="0.25917891"
                           y3="2.03831"
                           yFract="0.24150592"
                           z3="9.78115"
                           zFract="0.44019577"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.3406"
                           xFract="0.5142891"
                           y3="2.10675"
                           yFract="0.24961493"
                           z3="8.36639"
                           zFract="0.3765252"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0108"
                           xFract="0.00127962"
                           y3="2.09519"
                           yFract="0.24824526"
                           z3="4.19557"
                           zFract="0.18881953"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34547"
                           xFract="0.75183294"
                           y3="4.21463"
                           yFract="0.49936374"
                           z3="8.45946"
                           zFract="0.38071377"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10774"
                           xFract="0.24973223"
                           y3="6.33309"
                           yFract="0.75036611"
                           z3="6.3265"
                           zFract="0.28472097"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20447"
                           xFract="0.49815995"
                           y3="2.10047"
                           yFract="0.24887085"
                           z3="4.18293"
                           zFract="0.18825068"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33728"
                           xFract="0.75086256"
                           y3="0.00057"
                           yFract="0.00006754"
                           z3="4.21197"
                           zFract="0.18955761"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31224"
                           xFract="0.74789573"
                           y3="0.00868"
                           yFract="0.00102844"
                           z3="8.40185"
                           zFract="0.37812106"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00632"
                           xFract="-0.00074882"
                           y3="6.33005"
                           yFract="0.75000592"
                           z3="8.37815"
                           zFract="0.37705446"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.05425"
                           xFract="-0.00642773"
                           y3="2.1292"
                           yFract="0.25227488"
                           z3="8.35937"
                           zFract="0.37620927"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17952"
                           xFract="0.49520379"
                           y3="-0.01154"
                           yFract="-0.0013673"
                           z3="6.3227"
                           zFract="0.28454995"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12918"
                           xFract="0.25227251"
                           y3="4.27022"
                           yFract="0.50595024"
                           z3="8.34564"
                           zFract="0.37559136"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00844"
                           xFract="0.0010"
                           y3="6.34751"
                           yFract="0.75207464"
                           z3="4.21904"
                           zFract="0.18987579"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11306"
                           xFract="0.25036256"
                           y3="4.19737"
                           yFract="0.49731872"
                           z3="4.20426"
                           zFract="0.18921062"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31495"
                           xFract="0.74821682"
                           y3="6.33476"
                           yFract="0.75056398"
                           z3="6.35518"
                           zFract="0.2860117"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30893"
                           xFract="0.74750355"
                           y3="2.10608"
                           yFract="0.24953555"
                           z3="6.35259"
                           zFract="0.28589514"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11204"
                           xFract="0.25024171"
                           y3="2.0464"
                           yFract="0.24246445"
                           z3="6.20459"
                           zFract="0.27923447"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19827"
                           xFract="0.49742536"
                           y3="6.3665"
                           yFract="0.75432464"
                           z3="4.21264"
                           zFract="0.18958776"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.04316"
                           xFract="-0.00511374"
                           y3="4.21901"
                           yFract="0.4998827"
                           z3="6.31505"
                           zFract="0.28420567"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11468"
                           xFract="0.2505545"
                           y3="-0.10459"
                           yFract="-0.01239218"
                           z3="8.49892"
                           zFract="0.38248965"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13598"
                           xFract="0.2530782"
                           y3="-0.02272"
                           yFract="-0.00269194"
                           z3="4.16711"
                           zFract="0.1875387"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24432"
                           xFract="0.50288152"
                           y3="6.31328"
                           yFract="0.74801896"
                           z3="8.46685"
                           zFract="0.38104635"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22484"
                           xFract="0.50057346"
                           y3="4.23003"
                           yFract="0.50118839"
                           z3="6.33739"
                           zFract="0.28521107"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31805"
                           xFract="0.74858412"
                           y3="4.2295"
                           yFract="0.50112559"
                           z3="4.25611"
                           zFract="0.1915441"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00069"
                           xFract="0.00008175"
                           y3="0.0129"
                           yFract="0.00152844"
                           z3="6.34692"
                           zFract="0.28563996"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.1696"
                           xFract="0.02009479"
                           y3="2.07077"
                           yFract="0.2453519"
                           z3="6.3203"
                           zFract="0.28444194"/>
                     <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="2.12646"
                           xFract="0.25195024"
                           y3="-0.09247"
                           yFract="-0.01095616"
                           z3="6.18351"
                           zFract="0.27828578"/>
                     <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="-0.02111"
                           xFract="-0.00250118"
                           y3="-0.00058"
                           yFract="-0.00006872"
                           z3="4.1669"
                           zFract="0.18752925"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01067"
                           xFract="-0.00126422"
                           y3="0.00866"
                           yFract="0.00102607"
                           z3="8.5076"
                           zFract="0.38288029"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09291"
                           xFract="0.24797512"
                           y3="2.17046"
                           yFract="0.25716351"
                           z3="4.0922"
                           zFract="0.18416742"/>
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                           xFract="0.2369455"
                           y3="2.26714"
                           yFract="0.26861848"
                           z3="8.84477"
                           zFract="0.39805446"/>
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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="0.47975711"
                           y3="2.06595"
                           yFract="0.24478081"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00920853"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75137204"
                           y3="2.10042"
                           yFract="0.24886493"
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                           xFract="0.75128673"
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                           yFract="0.24993602"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.01977133"
                           y3="6.36474"
                           yFract="0.75411611"
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                           zFract="0.28425338"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.11731"
                           xFract="0.25086611"
                           y3="4.27196"
                           yFract="0.5061564"
                           z3="6.32362"
                           zFract="0.28459136"/>
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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="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               <molecule id="calculation.position.23">
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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="0.25956635"
                           y3="2.04045"
                           yFract="0.24175948"
                           z3="9.81864"
                           zFract="0.44188299"/>
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                           y3="2.10325"
                           yFract="0.24920024"
                           z3="8.36746"
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                           xFract="0.00114336"
                           y3="2.09591"
                           yFract="0.24833057"
                           z3="4.20548"
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                     <atom elementType="Ni"
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                           xFract="0.75174052"
                           y3="4.21772"
                           yFract="0.49972986"
                           z3="8.45403"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.25085071"
                           y3="6.32925"
                           yFract="0.74991114"
                           z3="6.31843"
                           zFract="0.28435779"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49834597"
                           y3="2.09639"
                           yFract="0.24838744"
                           z3="4.18893"
                           zFract="0.1885207"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.33652"
                           xFract="0.75077251"
                           y3="0.00454"
                           yFract="0.00053791"
                           z3="4.21451"
                           zFract="0.18967192"/>
                     <atom elementType="Mg"
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                           x3="6.30916"
                           xFract="0.74753081"
                           y3="0.00935"
                           yFract="0.00110782"
                           z3="8.39917"
                           zFract="0.37800045"/>
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                           y3="6.33388"
                           yFract="0.75045972"
                           z3="8.37199"
                           zFract="0.37677723"/>
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                           xFract="-0.00497275"
                           y3="2.12773"
                           yFract="0.25210071"
                           z3="8.36268"
                           zFract="0.37635824"/>
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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="4.17565"
                           xFract="0.49474526"
                           y3="-0.01292"
                           yFract="-0.00153081"
                           z3="6.32291"
                           zFract="0.28455941"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.25231"
                           yFract="0.5038282"
                           z3="8.35473"
                           zFract="0.37600045"/>
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                           xFract="0.00142299"
                           y3="6.34484"
                           yFract="0.75175829"
                           z3="4.22296"
                           zFract="0.19005221"/>
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                           xFract="0.24976659"
                           y3="4.2022"
                           yFract="0.497891"
                           z3="4.21304"
                           zFract="0.18960576"/>
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                           xFract="0.74841706"
                           y3="6.33507"
                           yFract="0.75060071"
                           z3="6.36391"
                           zFract="0.28640459"/>
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                           x3="6.31315"
                           xFract="0.74800355"
                           y3="2.10846"
                           yFract="0.24981754"
                           z3="6.35739"
                           zFract="0.28611116"/>
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                           x3="2.11211"
                           xFract="0.25025"
                           y3="2.04182"
                           yFract="0.2419218"
                           z3="6.21601"
                           zFract="0.27974842"/>
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                           x3="4.2012"
                           xFract="0.49777251"
                           y3="6.36563"
                           yFract="0.75422156"
                           z3="4.21507"
                           zFract="0.18969712"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.05033"
                           xFract="-0.00596327"
                           y3="4.21836"
                           yFract="0.49980569"
                           z3="6.31038"
                           zFract="0.2839955"/>
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                           id="a29"
                           x3="2.11435"
                           xFract="0.2505154"
                           y3="-0.09017"
                           yFract="-0.01068365"
                           z3="8.49612"
                           zFract="0.38236364"/>
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                           xFract="0.25278555"
                           y3="-0.02181"
                           yFract="-0.00258412"
                           z3="4.16909"
                           zFract="0.18762781"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50283412"
                           y3="6.31914"
                           yFract="0.74871327"
                           z3="8.46164"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               </molecule>
               <molecule id="calculation.position.25">
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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="2.19319"
                           xFract="0.25985664"
                           y3="2.04204"
                           yFract="0.24194787"
                           z3="9.84662"
                           zFract="0.44314221"/>
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                           x3="4.3294"
                           xFract="0.51296209"
                           y3="2.10065"
                           yFract="0.24889218"
                           z3="8.36825"
                           zFract="0.37660891"/>
                     <atom elementType="Ni"
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                           x3="0.00879"
                           xFract="0.00104147"
                           y3="2.09646"
                           yFract="0.24839573"
                           z3="4.21288"
                           zFract="0.18959856"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34411"
                           xFract="0.7516718"
                           y3="4.22003"
                           yFract="0.50000355"
                           z3="8.44998"
                           zFract="0.38028713"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12423"
                           xFract="0.25168602"
                           y3="6.32637"
                           yFract="0.74956991"
                           z3="6.31241"
                           zFract="0.28408686"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20722"
                           xFract="0.49848578"
                           y3="2.09335"
                           yFract="0.24802725"
                           z3="4.19341"
                           zFract="0.18872232"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33596"
                           xFract="0.75070616"
                           y3="0.00751"
                           yFract="0.00088981"
                           z3="4.2164"
                           zFract="0.18975698"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30686"
                           xFract="0.74725829"
                           y3="0.00985"
                           yFract="0.00116706"
                           z3="8.39716"
                           zFract="0.37790999"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0038"
                           xFract="-0.00045024"
                           y3="6.33675"
                           yFract="0.75079976"
                           z3="8.36738"
                           zFract="0.37656976"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0328"
                           xFract="-0.00388626"
                           y3="2.12663"
                           yFract="0.25197038"
                           z3="8.36516"
                           zFract="0.37646985"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17276"
                           xFract="0.49440284"
                           y3="-0.01394"
                           yFract="-0.00165166"
                           z3="6.32306"
                           zFract="0.28456616"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12429"
                           xFract="0.25169313"
                           y3="4.23893"
                           yFract="0.50224289"
                           z3="8.36152"
                           zFract="0.37630603"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01468"
                           xFract="0.00173934"
                           y3="6.34284"
                           yFract="0.75152133"
                           z3="4.22589"
                           zFract="0.19018407"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10428"
                           xFract="0.24932227"
                           y3="4.20581"
                           yFract="0.49831872"
                           z3="4.21959"
                           zFract="0.18990054"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3179"
                           xFract="0.74856635"
                           y3="6.3353"
                           yFract="0.75062796"
                           z3="6.37042"
                           zFract="0.28669757"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3163"
                           xFract="0.74837678"
                           y3="2.11024"
                           yFract="0.25002844"
                           z3="6.36097"
                           zFract="0.28627228"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11216"
                           xFract="0.25025592"
                           y3="2.0384"
                           yFract="0.24151659"
                           z3="6.22453"
                           zFract="0.28013186"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2034"
                           xFract="0.49803318"
                           y3="6.36497"
                           yFract="0.75414336"
                           z3="4.21688"
                           zFract="0.18977858"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.05568"
                           xFract="-0.00659716"
                           y3="4.21788"
                           yFract="0.49974882"
                           z3="6.3069"
                           zFract="0.28383888"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11411"
                           xFract="0.25048697"
                           y3="-0.07941"
                           yFract="-0.00940877"
                           z3="8.49404"
                           zFract="0.38227003"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13166"
                           xFract="0.25256635"
                           y3="-0.02113"
                           yFract="-0.00250355"
                           z3="4.17056"
                           zFract="0.18769397"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24361"
                           xFract="0.50279739"
                           y3="6.3235"
                           yFract="0.74922986"
                           z3="8.45774"
                           zFract="0.38063636"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21808"
                           xFract="0.49977251"
                           y3="4.22498"
                           yFract="0.50059005"
                           z3="6.33527"
                           zFract="0.28511566"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32011"
                           xFract="0.7488282"
                           y3="4.22378"
                           yFract="0.50044787"
                           z3="4.25416"
                           zFract="0.19145635"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="-0.00175"
                           xFract="-0.00020735"
                           y3="0.01084"
                           yFract="0.00128436"
                           z3="6.33853"
                           zFract="0.28526238"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19192"
                           xFract="0.02273934"
                           y3="2.06534"
                           yFract="0.24470853"
                           z3="6.34613"
                           zFract="0.28560441"/>
                     <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="2.12699"
                           xFract="0.25201303"
                           y3="-0.09085"
                           yFract="-0.01076422"
                           z3="6.18252"
                           zFract="0.27824122"/>
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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="-0.00279028"
                           y3="-0.0019"
                           yFract="-0.00022512"
                           z3="4.17145"
                           zFract="0.18773402"/>
                     <atom elementType="O"
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                           xFract="-0.00004976"
                           y3="0.00594"
                           yFract="0.00070379"
                           z3="8.51231"
                           zFract="0.38309226"/>
                     <atom elementType="O"
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                           x3="2.1100"
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                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a27 a50" 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 a68" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
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                     <bond atomRefs2="a28 a67" order="S"/>
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                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a34 a78" order="S"/>
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                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
                     <atom elementType="H"
                           id="a1"
                           x3="2.19268"
                           xFract="0.25979621"
                           y3="2.05063"
                           yFract="0.24296564"
                           z3="9.89903"
                           zFract="0.4455009"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.32337"
                           xFract="0.51224763"
                           y3="2.09755"
                           yFract="0.24852488"
                           z3="8.36713"
                           zFract="0.37655851"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0153"
                           xFract="0.0018128"
                           y3="2.09563"
                           yFract="0.24829739"
                           z3="4.22476"
                           zFract="0.19013321"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34497"
                           xFract="0.7517737"
                           y3="4.22497"
                           yFract="0.50058886"
                           z3="8.44251"
                           zFract="0.37995095"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09484"
                           xFract="0.24820379"
                           y3="6.31551"
                           yFract="0.74828318"
                           z3="6.31914"
                           zFract="0.28438974"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20468"
                           xFract="0.49818483"
                           y3="2.09393"
                           yFract="0.24809597"
                           z3="4.1967"
                           zFract="0.18887039"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33338"
                           xFract="0.75040047"
                           y3="0.00483"
                           yFract="0.00057227"
                           z3="4.21904"
                           zFract="0.18987579"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30917"
                           xFract="0.74753199"
                           y3="0.00739"
                           yFract="0.00087559"
                           z3="8.39082"
                           zFract="0.37762466"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0003"
                           xFract="-0.00003555"
                           y3="6.3395"
                           yFract="0.75112559"
                           z3="8.35223"
                           zFract="0.37588794"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.02425"
                           xFract="-0.00287322"
                           y3="2.12033"
                           yFract="0.25122393"
                           z3="8.37533"
                           zFract="0.37692754"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17119"
                           xFract="0.49421682"
                           y3="-0.01482"
                           yFract="-0.00175592"
                           z3="6.32034"
                           zFract="0.28444374"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12032"
                           xFract="0.25122275"
                           y3="4.23267"
                           yFract="0.50150118"
                           z3="8.36456"
                           zFract="0.37644284"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0124"
                           xFract="0.00146919"
                           y3="6.34291"
                           yFract="0.75152962"
                           z3="4.22952"
                           zFract="0.19034743"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10197"
                           xFract="0.24904858"
                           y3="4.19883"
                           yFract="0.49749171"
                           z3="4.22753"
                           zFract="0.19025788"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32166"
                           xFract="0.74901185"
                           y3="6.33782"
                           yFract="0.75092654"
                           z3="6.36949"
                           zFract="0.28665572"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32167"
                           xFract="0.74901303"
                           y3="2.11174"
                           yFract="0.25020616"
                           z3="6.36369"
                           zFract="0.28639469"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10995"
                           xFract="0.24999408"
                           y3="2.03823"
                           yFract="0.24149645"
                           z3="6.2450"
                           zFract="0.28105311"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21133"
                           xFract="0.49897275"
                           y3="6.36365"
                           yFract="0.75398697"
                           z3="4.21319"
                           zFract="0.18961251"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.05382"
                           xFract="-0.00637678"
                           y3="4.2162"
                           yFract="0.49954976"
                           z3="6.30903"
                           zFract="0.28393474"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11065"
                           xFract="0.25007701"
                           y3="-0.05762"
                           yFract="-0.00682701"
                           z3="8.4899"
                           zFract="0.38208371"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12982"
                           xFract="0.25234834"
                           y3="-0.01937"
                           yFract="-0.00229502"
                           z3="4.17235"
                           zFract="0.18777453"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24132"
                           xFract="0.50252607"
                           y3="6.32921"
                           yFract="0.7499064"
                           z3="8.44942"
                           zFract="0.38026193"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21238"
                           xFract="0.49909716"
                           y3="4.21783"
                           yFract="0.49974289"
                           z3="6.33492"
                           zFract="0.28509991"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31813"
                           xFract="0.7485936"
                           y3="4.22448"
                           yFract="0.50053081"
                           z3="4.25078"
                           zFract="0.19130423"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00288"
                           xFract="-0.00034123"
                           y3="0.00698"
                           yFract="0.00082701"
                           z3="6.3362"
                           zFract="0.28515752"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19903"
                           xFract="0.02358175"
                           y3="2.04758"
                           yFract="0.24260427"
                           z3="6.35392"
                           zFract="0.285955"/>
                     <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="2.13135"
                           xFract="0.25252962"
                           y3="-0.0907"
                           yFract="-0.01074645"
                           z3="6.18385"
                           zFract="0.27830108"/>
                     <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="-0.03027"
                           xFract="-0.00358649"
                           y3="0.00109"
                           yFract="0.00012915"
                           z3="4.17033"
                           zFract="0.18768362"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0003"
                           xFract="-0.00003555"
                           y3="0.00551"
                           yFract="0.00065284"
                           z3="8.52024"
                           zFract="0.38344914"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24978318"
                           y3="2.1689"
                           yFract="0.25697867"
                           z3="4.08852"
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                           xFract="0.23634953"
                           y3="2.26736"
                           yFract="0.26864455"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.47690284"
                           y3="2.06889"
                           yFract="0.24512915"
                           z3="6.34804"
                           zFract="0.28569037"/>
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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="0.7428519"
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                           zFract="0.28568902"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.00690166"
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                           xFract="0.49643365"
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                           yFract="0.0049763"
                           z3="8.45279"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33141"
                           xFract="0.75016706"
                           y3="2.10164"
                           yFract="0.24900948"
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                           zFract="0.19342934"/>
                     <atom elementType="O"
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                           x3="6.35162"
                           xFract="0.75256161"
                           y3="2.10009"
                           yFract="0.24882583"
                           z3="8.45567"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.01799289"
                           y3="6.3809"
                           yFract="0.75603081"
                           z3="6.31137"
                           zFract="0.28404005"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
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               <molecule id="calculation.position.28">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="0.0000"
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                           y3="0.0044"
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                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.19504"
                           xFract="0.26007583"
                           y3="2.05239"
                           yFract="0.24317417"
                           z3="9.94103"
                           zFract="0.44739109"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.32059"
                           xFract="0.51191825"
                           y3="2.09623"
                           yFract="0.24836848"
                           z3="8.3670"
                           zFract="0.37655266"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01896"
                           xFract="0.00224645"
                           y3="2.09507"
                           yFract="0.24823104"
                           z3="4.23027"
                           zFract="0.19038119"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34519"
                           xFract="0.75179976"
                           y3="4.22726"
                           yFract="0.50086019"
                           z3="8.43873"
                           zFract="0.37978083"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.0825"
                           xFract="0.24674171"
                           y3="6.30989"
                           yFract="0.7476173"
                           z3="6.32343"
                           zFract="0.28458281"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20292"
                           xFract="0.4979763"
                           y3="2.09452"
                           yFract="0.24816588"
                           z3="4.19787"
                           zFract="0.18892304"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33213"
                           xFract="0.75025237"
                           y3="0.00309"
                           yFract="0.00036611"
                           z3="4.22034"
                           zFract="0.18993429"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31083"
                           xFract="0.74772867"
                           y3="0.00611"
                           yFract="0.00072393"
                           z3="8.38788"
                           zFract="0.37749235"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00132"
                           xFract="0.0001564"
                           y3="6.34083"
                           yFract="0.75128318"
                           z3="8.34488"
                           zFract="0.37555716"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.02072"
                           xFract="-0.00245498"
                           y3="2.11664"
                           yFract="0.25078673"
                           z3="8.38146"
                           zFract="0.37720342"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17073"
                           xFract="0.49416232"
                           y3="-0.01564"
                           yFract="-0.00185308"
                           z3="6.31906"
                           zFract="0.28438614"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11867"
                           xFract="0.25102725"
                           y3="4.23054"
                           yFract="0.50124882"
                           z3="8.36583"
                           zFract="0.3765"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01072"
                           xFract="0.00127014"
                           y3="6.34321"
                           yFract="0.75156517"
                           z3="4.23053"
                           zFract="0.19039289"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10108"
                           xFract="0.24894313"
                           y3="4.19448"
                           yFract="0.4969763"
                           z3="4.23044"
                           zFract="0.19038884"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32324"
                           xFract="0.74919905"
                           y3="6.33915"
                           yFract="0.75108412"
                           z3="6.36779"
                           zFract="0.28657921"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3244"
                           xFract="0.74933649"
                           y3="2.11226"
                           yFract="0.25026777"
                           z3="6.36478"
                           zFract="0.28644374"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10965"
                           xFract="0.24995853"
                           y3="2.03808"
                           yFract="0.24147867"
                           z3="6.25574"
                           zFract="0.28153645"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21512"
                           xFract="0.4994218"
                           y3="6.36287"
                           yFract="0.75389455"
                           z3="4.21113"
                           zFract="0.1895198"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.05224"
                           xFract="-0.00618957"
                           y3="4.21483"
                           yFract="0.49938744"
                           z3="6.31088"
                           zFract="0.284018"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10887"
                           xFract="0.24986611"
                           y3="-0.04621"
                           yFract="-0.00547512"
                           z3="8.48778"
                           zFract="0.3819883"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12903"
                           xFract="0.25225474"
                           y3="-0.0185"
                           yFract="-0.00219194"
                           z3="4.17302"
                           zFract="0.18780468"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23996"
                           xFract="0.50236493"
                           y3="6.33178"
                           yFract="0.7502109"
                           z3="8.44494"
                           zFract="0.38006031"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2097"
                           xFract="0.49877962"
                           y3="4.21449"
                           yFract="0.49934716"
                           z3="6.33525"
                           zFract="0.28511476"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31695"
                           xFract="0.74845379"
                           y3="4.22532"
                           yFract="0.50063033"
                           z3="4.24905"
                           zFract="0.19122637"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0035"
                           xFract="-0.00041469"
                           y3="0.00539"
                           yFract="0.00063863"
                           z3="6.33547"
                           zFract="0.28512466"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.20157"
                           xFract="0.0238827"
                           y3="2.03699"
                           yFract="0.24134953"
                           z3="6.3571"
                           zFract="0.28609811"/>
                     <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="2.13336"
                           xFract="0.25276777"
                           y3="-0.09054"
                           yFract="-0.01072749"
                           z3="6.18507"
                           zFract="0.27835599"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.03384"
                           xFract="-0.00400948"
                           y3="0.00292"
                           yFract="0.00034597"
                           z3="4.16929"
                           zFract="0.18763681"/>
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                           id="a48"
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                           xFract="-0.00011493"
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                           yFract="0.00061493"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25731635"
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                           zFract="0.18392079"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               <molecule id="calculation.position.30">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.19858"
                           xFract="0.26049526"
                           y3="2.05503"
                           yFract="0.24348697"
                           z3="10.00402"
                           zFract="0.45022592"/>
                     <atom elementType="Ni"
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                           x3="4.31643"
                           xFract="0.51142536"
                           y3="2.09426"
                           yFract="0.24813507"
                           z3="8.36682"
                           zFract="0.37654455"/>
                     <atom elementType="Ni"
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                           x3="0.02446"
                           xFract="0.0028981"
                           y3="2.09423"
                           yFract="0.24813152"
                           z3="4.23854"
                           zFract="0.19075338"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34553"
                           xFract="0.75184005"
                           y3="4.23069"
                           yFract="0.50126659"
                           z3="8.43305"
                           zFract="0.3795252"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.06401"
                           xFract="0.24455095"
                           y3="6.30146"
                           yFract="0.74661848"
                           z3="6.32987"
                           zFract="0.28487264"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20028"
                           xFract="0.49766351"
                           y3="2.0954"
                           yFract="0.24827014"
                           z3="4.19963"
                           zFract="0.18900225"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33025"
                           xFract="0.75002962"
                           y3="0.00048"
                           yFract="0.00005687"
                           z3="4.22229"
                           zFract="0.19002205"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31332"
                           xFract="0.7480237"
                           y3="0.00419"
                           yFract="0.00049645"
                           z3="8.38346"
                           zFract="0.37729343"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00376"
                           xFract="0.0004455"
                           y3="6.34281"
                           yFract="0.75151777"
                           z3="8.33386"
                           zFract="0.37506121"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.01542"
                           xFract="-0.00182701"
                           y3="2.1111"
                           yFract="0.25013033"
                           z3="8.39066"
                           zFract="0.37761746"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17004"
                           xFract="0.49408057"
                           y3="-0.01688"
                           yFract="-0.0020"
                           z3="6.31713"
                           zFract="0.28429928"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11621"
                           xFract="0.25073578"
                           y3="4.22735"
                           yFract="0.50087085"
                           z3="8.36774"
                           zFract="0.37658596"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00821"
                           xFract="0.00097275"
                           y3="6.34365"
                           yFract="0.7516173"
                           z3="4.23204"
                           zFract="0.19046085"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09974"
                           xFract="0.24878436"
                           y3="4.18796"
                           yFract="0.49620379"
                           z3="4.23482"
                           zFract="0.19058596"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32561"
                           xFract="0.74947986"
                           y3="6.34116"
                           yFract="0.75132227"
                           z3="6.36524"
                           zFract="0.28646445"/>
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                           id="a23"
                           x3="6.3285"
                           xFract="0.74982227"
                           y3="2.11304"
                           yFract="0.25036019"
                           z3="6.36642"
                           zFract="0.28651755"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10919"
                           xFract="0.24990403"
                           y3="2.03787"
                           yFract="0.24145379"
                           z3="6.27185"
                           zFract="0.28226148"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22079"
                           xFract="0.5000936"
                           y3="6.36171"
                           yFract="0.75375711"
                           z3="4.20803"
                           zFract="0.18938029"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.04986"
                           xFract="-0.00590758"
                           y3="4.21277"
                           yFract="0.49914336"
                           z3="6.31365"
                           zFract="0.28414266"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1062"
                           xFract="0.24954976"
                           y3="-0.02909"
                           yFract="-0.00344668"
                           z3="8.48461"
                           zFract="0.38184563"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12783"
                           xFract="0.25211256"
                           y3="-0.0172"
                           yFract="-0.00203791"
                           z3="4.17403"
                           zFract="0.18785014"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23791"
                           xFract="0.50212204"
                           y3="6.33564"
                           yFract="0.75066825"
                           z3="8.43822"
                           zFract="0.37975788"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20567"
                           xFract="0.49830213"
                           y3="4.20949"
                           yFract="0.49875474"
                           z3="6.33574"
                           zFract="0.28513681"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31517"
                           xFract="0.74824289"
                           y3="4.22659"
                           yFract="0.50078081"
                           z3="4.24647"
                           zFract="0.19111026"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="-0.00444"
                           xFract="-0.00052607"
                           y3="0.00302"
                           yFract="0.00035782"
                           z3="6.33439"
                           zFract="0.28507606"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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"
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                           x3="0.20536"
                           xFract="0.02433175"
                           y3="2.02111"
                           yFract="0.23946801"
                           z3="6.36188"
                           zFract="0.28631323"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a31 a59" order="S"/>
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                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a36 a60" order="S"/>
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                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
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                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.19623"
                           xFract="0.26021682"
                           y3="2.05368"
                           yFract="0.24332701"
                           z3="9.9656"
                           zFract="0.44849685"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.3192"
                           xFract="0.51175355"
                           y3="2.09566"
                           yFract="0.24830095"
                           z3="8.36738"
                           zFract="0.37656976"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02087"
                           xFract="0.00247275"
                           y3="2.09474"
                           yFract="0.24819194"
                           z3="4.2329"
                           zFract="0.19049955"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34509"
                           xFract="0.75178791"
                           y3="4.22832"
                           yFract="0.50098578"
                           z3="8.43663"
                           zFract="0.37968632"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.07932"
                           xFract="0.24636493"
                           y3="6.30694"
                           yFract="0.74726777"
                           z3="6.32568"
                           zFract="0.28468407"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20181"
                           xFract="0.49784479"
                           y3="2.09482"
                           yFract="0.24820142"
                           z3="4.19831"
                           zFract="0.18894284"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33152"
                           xFract="0.75018009"
                           y3="0.00215"
                           yFract="0.00025474"
                           z3="4.22105"
                           zFract="0.18996625"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31187"
                           xFract="0.7478519"
                           y3="0.00549"
                           yFract="0.00065047"
                           z3="8.3866"
                           zFract="0.37743474"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00201"
                           xFract="0.00023815"
                           y3="6.34152"
                           yFract="0.75136493"
                           z3="8.34145"
                           zFract="0.37540279"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0193"
                           xFract="-0.00228673"
                           y3="2.11446"
                           yFract="0.25052844"
                           z3="8.38534"
                           zFract="0.37737804"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17061"
                           xFract="0.4941481"
                           y3="-0.01654"
                           yFract="-0.00195972"
                           z3="6.3185"
                           zFract="0.28436094"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11808"
                           xFract="0.25095735"
                           y3="4.22975"
                           yFract="0.50115521"
                           z3="8.36661"
                           zFract="0.3765351"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00977"
                           xFract="0.00115758"
                           y3="6.34342"
                           yFract="0.75159005"
                           z3="4.23052"
                           zFract="0.19039244"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10065"
                           xFract="0.24889218"
                           y3="4.19219"
                           yFract="0.49670498"
                           z3="4.23135"
                           zFract="0.19042979"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32375"
                           xFract="0.74925948"
                           y3="6.33984"
                           yFract="0.75116588"
                           z3="6.36637"
                           zFract="0.2865153"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32589"
                           xFract="0.74951303"
                           y3="2.11241"
                           yFract="0.25028555"
                           z3="6.36524"
                           zFract="0.28646445"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11019"
                           xFract="0.25002251"
                           y3="2.03764"
                           yFract="0.24142654"
                           z3="6.26175"
                           zFract="0.28180693"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21678"
                           xFract="0.49961848"
                           y3="6.3624"
                           yFract="0.75383886"
                           z3="4.21013"
                           zFract="0.1894748"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.05126"
                           xFract="-0.00607346"
                           y3="4.21369"
                           yFract="0.49925237"
                           z3="6.31221"
                           zFract="0.28407786"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10803"
                           xFract="0.24976659"
                           y3="-0.03992"
                           yFract="-0.00472986"
                           z3="8.48662"
                           zFract="0.38193609"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12868"
                           xFract="0.25221327"
                           y3="-0.01817"
                           yFract="-0.00215284"
                           z3="4.17333"
                           zFract="0.18781863"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2391"
                           xFract="0.50226303"
                           y3="6.3330"
                           yFract="0.75035545"
                           z3="8.4423"
                           zFract="0.37994149"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20842"
                           xFract="0.49862796"
                           y3="4.21309"
                           yFract="0.49918128"
                           z3="6.33579"
                           zFract="0.28513906"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31629"
                           xFract="0.74837559"
                           y3="4.22597"
                           yFract="0.50070735"
                           z3="4.24821"
                           zFract="0.19118857"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00391"
                           xFract="-0.00046327"
                           y3="0.00484"
                           yFract="0.00057346"
                           z3="6.33527"
                           zFract="0.28511566"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.20243"
                           xFract="0.0239846"
                           y3="2.0306"
                           yFract="0.24059242"
                           z3="6.35866"
                           zFract="0.28616832"/>
                     <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="2.13422"
                           xFract="0.25286967"
                           y3="-0.09023"
                           yFract="-0.01069076"
                           z3="6.18607"
                           zFract="0.27840099"/>
                     <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="-0.03575"
                           xFract="-0.00423578"
                           y3="0.00405"
                           yFract="0.00047986"
                           z3="4.16843"
                           zFract="0.18759811"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00159"
                           xFract="-0.00018839"
                           y3="0.00484"
                           yFract="0.00057346"
                           z3="8.52718"
                           zFract="0.38376148"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24981398"
                           y3="2.17297"
                           yFract="0.2574609"
                           z3="4.0858"
                           zFract="0.18387939"/>
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                           xFract="0.23583531"
                           y3="2.27587"
                           yFract="0.26965284"
                           z3="9.04303"
                           zFract="0.40697705"/>
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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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                           xFract="0.47718009"
                           y3="2.0645"
                           yFract="0.244609"
                           z3="6.35339"
                           zFract="0.28593114"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74213626"
                           y3="0.02201"
                           yFract="0.00260782"
                           z3="6.34976"
                           zFract="0.28576778"/>
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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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                           xFract="0.50656635"
                           y3="0.05524"
                           yFract="0.00654502"
                           z3="4.22357"
                           zFract="0.19007966"/>
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                           xFract="0.49650948"
                           y3="0.04524"
                           yFract="0.00536019"
                           z3="8.45625"
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                     <atom elementType="O"
                           id="a59"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32911"
                           xFract="0.74989455"
                           y3="2.1051"
                           yFract="0.24941943"
                           z3="4.31276"
                           zFract="0.19409361"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.35225"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.19545"
                           xFract="0.26012441"
                           y3="2.05668"
                           yFract="0.24368246"
                           z3="9.98203"
                           zFract="0.44923627"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.32025"
                           xFract="0.51187796"
                           y3="2.09691"
                           yFract="0.24844905"
                           z3="8.37141"
                           zFract="0.37675113"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02015"
                           xFract="0.00238744"
                           y3="2.09448"
                           yFract="0.24816114"
                           z3="4.22965"
                           zFract="0.19035329"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34303"
                           xFract="0.75154384"
                           y3="4.22678"
                           yFract="0.50080332"
                           z3="8.43621"
                           zFract="0.37966742"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11077"
                           xFract="0.25009123"
                           y3="6.30776"
                           yFract="0.74736493"
                           z3="6.32498"
                           zFract="0.28465257"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20042"
                           xFract="0.49768009"
                           y3="2.09467"
                           yFract="0.24818365"
                           z3="4.19658"
                           zFract="0.18886499"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33212"
                           xFract="0.75025118"
                           y3="0.00215"
                           yFract="0.00025474"
                           z3="4.22105"
                           zFract="0.18996625"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31322"
                           xFract="0.74801185"
                           y3="0.00612"
                           yFract="0.00072512"
                           z3="8.38943"
                           zFract="0.37756211"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00031"
                           xFract="0.00003673"
                           y3="6.34135"
                           yFract="0.75134479"
                           z3="8.34633"
                           zFract="0.37562241"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.02372"
                           xFract="-0.00281043"
                           y3="2.11282"
                           yFract="0.25033412"
                           z3="8.39039"
                           zFract="0.37760531"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17181"
                           xFract="0.49429028"
                           y3="-0.02061"
                           yFract="-0.00244194"
                           z3="6.31973"
                           zFract="0.28441629"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12081"
                           xFract="0.25128081"
                           y3="4.23303"
                           yFract="0.50154384"
                           z3="8.36747"
                           zFract="0.37657381"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00937"
                           xFract="0.00111019"
                           y3="6.34387"
                           yFract="0.75164336"
                           z3="4.22557"
                           zFract="0.19016967"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10121"
                           xFract="0.24895853"
                           y3="4.19275"
                           yFract="0.49677133"
                           z3="4.2253"
                           zFract="0.19015752"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32064"
                           xFract="0.748891"
                           y3="6.33949"
                           yFract="0.75112441"
                           z3="6.36191"
                           zFract="0.28631458"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32597"
                           xFract="0.74952251"
                           y3="2.11125"
                           yFract="0.2501481"
                           z3="6.36407"
                           zFract="0.28641179"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11655"
                           xFract="0.25077607"
                           y3="2.03437"
                           yFract="0.2410391"
                           z3="6.26347"
                           zFract="0.28188434"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21332"
                           xFract="0.49920853"
                           y3="6.36191"
                           yFract="0.75378081"
                           z3="4.21119"
                           zFract="0.1895225"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.05019"
                           xFract="-0.00594668"
                           y3="4.21018"
                           yFract="0.49883649"
                           z3="6.31522"
                           zFract="0.28421332"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10913"
                           xFract="0.24989692"
                           y3="-0.03896"
                           yFract="-0.00461611"
                           z3="8.48649"
                           zFract="0.38193024"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12945"
                           xFract="0.2523045"
                           y3="-0.01943"
                           yFract="-0.00230213"
                           z3="4.17282"
                           zFract="0.18779568"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23802"
                           xFract="0.50213507"
                           y3="6.33145"
                           yFract="0.7501718"
                           z3="8.44037"
                           zFract="0.37985464"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21003"
                           xFract="0.49881872"
                           y3="4.21669"
                           yFract="0.49960782"
                           z3="6.33906"
                           zFract="0.28528623"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31612"
                           xFract="0.74835545"
                           y3="4.22768"
                           yFract="0.50090995"
                           z3="4.24908"
                           zFract="0.19122772"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00451"
                           xFract="-0.00053436"
                           y3="0.00754"
                           yFract="0.00089336"
                           z3="6.33694"
                           zFract="0.28519082"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19793"
                           xFract="0.02345142"
                           y3="2.02466"
                           yFract="0.23988863"
                           z3="6.35714"
                           zFract="0.28609991"/>
                     <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="2.13212"
                           xFract="0.25262085"
                           y3="-0.08835"
                           yFract="-0.01046801"
                           z3="6.18911"
                           zFract="0.2785378"/>
                     <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="-0.0355"
                           xFract="-0.00420616"
                           y3="0.00524"
                           yFract="0.00062085"
                           z3="4.16578"
                           zFract="0.18747885"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00393"
                           xFract="-0.00046564"
                           y3="0.00335"
                           yFract="0.00039692"
                           z3="8.52879"
                           zFract="0.38383393"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
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                           xFract="0.24950829"
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                           yFract="0.25711019"
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                           zFract="0.18390234"/>
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                           xFract="0.23537085"
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                           yFract="0.27042891"
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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="0.47733886"
                           y3="2.06264"
                           yFract="0.24438863"
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                           zFract="0.28583258"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a40 a59" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.19563"
                           xFract="0.26014573"
                           y3="2.05598"
                           yFract="0.24359953"
                           z3="9.9782"
                           zFract="0.44906391"/>
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                           x3="4.3200"
                           xFract="0.51184834"
                           y3="2.09662"
                           yFract="0.24841469"
                           z3="8.37047"
                           zFract="0.37670882"/>
                     <atom elementType="Ni"
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                           x3="0.02032"
                           xFract="0.00240758"
                           y3="2.09454"
                           yFract="0.24816825"
                           z3="4.2304"
                           zFract="0.19038704"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34351"
                           xFract="0.75160071"
                           y3="4.22714"
                           yFract="0.50084597"
                           z3="8.43631"
                           zFract="0.37967192"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10344"
                           xFract="0.24922275"
                           y3="6.30757"
                           yFract="0.74734242"
                           z3="6.32514"
                           zFract="0.28465977"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20075"
                           xFract="0.49771919"
                           y3="2.09471"
                           yFract="0.24818839"
                           z3="4.19698"
                           zFract="0.18888299"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33198"
                           xFract="0.7502346"
                           y3="0.00215"
                           yFract="0.00025474"
                           z3="4.22105"
                           zFract="0.18996625"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31291"
                           xFract="0.74797512"
                           y3="0.00597"
                           yFract="0.00070735"
                           z3="8.38877"
                           zFract="0.3775324"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00071"
                           xFract="0.00008412"
                           y3="6.34139"
                           yFract="0.75134953"
                           z3="8.34519"
                           zFract="0.37557111"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.02269"
                           xFract="-0.00268839"
                           y3="2.1132"
                           yFract="0.25037915"
                           z3="8.38921"
                           zFract="0.37755221"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17153"
                           xFract="0.49425711"
                           y3="-0.01966"
                           yFract="-0.00232938"
                           z3="6.31945"
                           zFract="0.28440369"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12018"
                           xFract="0.25120616"
                           y3="4.23227"
                           yFract="0.50145379"
                           z3="8.36727"
                           zFract="0.37656481"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00946"
                           xFract="0.00112085"
                           y3="6.34376"
                           yFract="0.75163033"
                           z3="4.22672"
                           zFract="0.19022142"/>
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                           id="a21"
                           x3="2.10108"
                           xFract="0.24894313"
                           y3="4.19262"
                           yFract="0.49675592"
                           z3="4.22671"
                           zFract="0.19022097"/>
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                           id="a22"
                           x3="6.32136"
                           xFract="0.7489763"
                           y3="6.33957"
                           yFract="0.75113389"
                           z3="6.36295"
                           zFract="0.28636139"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32595"
                           xFract="0.74952014"
                           y3="2.11152"
                           yFract="0.25018009"
                           z3="6.36434"
                           zFract="0.28642394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11507"
                           xFract="0.25060071"
                           y3="2.03513"
                           yFract="0.24112915"
                           z3="6.26307"
                           zFract="0.28186634"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21413"
                           xFract="0.4993045"
                           y3="6.36202"
                           yFract="0.75379384"
                           z3="4.21094"
                           zFract="0.18951125"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.05044"
                           xFract="-0.0059763"
                           y3="4.2110"
                           yFract="0.49893365"
                           z3="6.31452"
                           zFract="0.28418182"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10887"
                           xFract="0.24986611"
                           y3="-0.03919"
                           yFract="-0.00464336"
                           z3="8.48652"
                           zFract="0.38193159"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12927"
                           xFract="0.25228318"
                           y3="-0.01914"
                           yFract="-0.00226777"
                           z3="4.17294"
                           zFract="0.18780108"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23827"
                           xFract="0.50216469"
                           y3="6.33181"
                           yFract="0.75021445"
                           z3="8.44082"
                           zFract="0.37987489"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20965"
                           xFract="0.4987737"
                           y3="4.21585"
                           yFract="0.49950829"
                           z3="6.3383"
                           zFract="0.28525203"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31616"
                           xFract="0.74836019"
                           y3="4.22728"
                           yFract="0.50086256"
                           z3="4.24888"
                           zFract="0.19121872"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00437"
                           xFract="-0.00051777"
                           y3="0.00691"
                           yFract="0.00081872"
                           z3="6.33655"
                           zFract="0.28517327"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
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                     <bond atomRefs2="a36 a60" order="S"/>
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                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
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                     <bond atomRefs2="a41 a62" order="S"/>
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                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.19243"
                           xFract="0.25976659"
                           y3="2.06067"
                           yFract="0.24415521"
                           z3="9.9759"
                           zFract="0.4489604"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.3204"
                           xFract="0.51189573"
                           y3="2.09725"
                           yFract="0.24848934"
                           z3="8.37244"
                           zFract="0.37679748"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01972"
                           xFract="0.00233649"
                           y3="2.09433"
                           yFract="0.24814336"
                           z3="4.22852"
                           zFract="0.19030243"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34298"
                           xFract="0.75153791"
                           y3="4.22636"
                           yFract="0.50075355"
                           z3="8.43614"
                           zFract="0.37966427"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10938"
                           xFract="0.24992654"
                           y3="6.30817"
                           yFract="0.74741351"
                           z3="6.32525"
                           zFract="0.28466472"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.20013"
                           xFract="0.49764573"
                           y3="2.09459"
                           yFract="0.24817417"
                           z3="4.19608"
                           zFract="0.18884248"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33241"
                           xFract="0.75028555"
                           y3="0.00216"
                           yFract="0.00025592"
                           z3="4.2208"
                           zFract="0.189955"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31359"
                           xFract="0.74805569"
                           y3="0.00612"
                           yFract="0.00072512"
                           z3="8.38999"
                           zFract="0.37758731"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00015"
                           xFract="-0.00001777"
                           y3="6.34111"
                           yFract="0.75131635"
                           z3="8.34715"
                           zFract="0.37565932"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.02497"
                           xFract="-0.00295853"
                           y3="2.11274"
                           yFract="0.25032464"
                           z3="8.39184"
                           zFract="0.37767057"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17241"
                           xFract="0.49436137"
                           y3="-0.02096"
                           yFract="-0.00248341"
                           z3="6.31995"
                           zFract="0.28442619"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12117"
                           xFract="0.25132346"
                           y3="4.23367"
                           yFract="0.50161967"
                           z3="8.36806"
                           zFract="0.37660036"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00948"
                           xFract="0.00112322"
                           y3="6.34405"
                           yFract="0.75166469"
                           z3="4.22528"
                           zFract="0.19015662"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10114"
                           xFract="0.24895024"
                           y3="4.1929"
                           yFract="0.4967891"
                           z3="4.22393"
                           zFract="0.19009586"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32044"
                           xFract="0.7488673"
                           y3="6.33931"
                           yFract="0.75110308"
                           z3="6.3607"
                           zFract="0.28626013"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3258"
                           xFract="0.74950237"
                           y3="2.11079"
                           yFract="0.2500936"
                           z3="6.36337"
                           zFract="0.28638029"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11649"
                           xFract="0.25076896"
                           y3="2.0334"
                           yFract="0.24092417"
                           z3="6.26391"
                           zFract="0.28190414"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21239"
                           xFract="0.49909834"
                           y3="6.36196"
                           yFract="0.75378673"
                           z3="4.21082"
                           zFract="0.18950585"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.04929"
                           xFract="-0.00584005"
                           y3="4.20962"
                           yFract="0.49877014"
                           z3="6.31631"
                           zFract="0.28426238"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10925"
                           xFract="0.24991114"
                           y3="-0.03891"
                           yFract="-0.00461019"
                           z3="8.48642"
                           zFract="0.38192709"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1295"
                           xFract="0.25231043"
                           y3="-0.01989"
                           yFract="-0.00235664"
                           z3="4.17289"
                           zFract="0.18779883"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23803"
                           xFract="0.50213626"
                           y3="6.33096"
                           yFract="0.75011374"
                           z3="8.44067"
                           zFract="0.37986814"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21073"
                           xFract="0.49890166"
                           y3="4.21685"
                           yFract="0.49962678"
                           z3="6.3398"
                           zFract="0.28531953"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31616"
                           xFract="0.74836019"
                           y3="4.22806"
                           yFract="0.50095498"
                           z3="4.24928"
                           zFract="0.19123672"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00443"
                           xFract="-0.00052488"
                           y3="0.00703"
                           yFract="0.00083294"
                           z3="6.33747"
                           zFract="0.28521467"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.1974"
                           xFract="0.02338863"
                           y3="2.02352"
                           yFract="0.23975355"
                           z3="6.35694"
                           zFract="0.28609091"/>
                     <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="2.13279"
                           xFract="0.25270024"
                           y3="-0.08777"
                           yFract="-0.01039929"
                           z3="6.19023"
                           zFract="0.27858821"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.03505"
                           xFract="-0.00415284"
                           y3="0.00561"
                           yFract="0.00066469"
                           z3="4.16447"
                           zFract="0.18741989"/>
                     <atom elementType="O"
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                           xFract="-0.00055924"
                           y3="0.00319"
                           yFract="0.00037796"
                           z3="8.52984"
                           zFract="0.38388119"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24941469"
                           y3="2.16903"
                           yFract="0.25699408"
                           z3="4.08656"
                           zFract="0.18391359"/>
                     <atom elementType="O"
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                           x3="1.98785"
                           xFract="0.23552725"
                           y3="2.28167"
                           yFract="0.27034005"
                           z3="9.05552"
                           zFract="0.40753915"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.0302"
                           xFract="0.47751185"
                           y3="2.06215"
                           yFract="0.24433057"
                           z3="6.35092"
                           zFract="0.28581998"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.26637"
                           xFract="0.7424609"
                           y3="0.02033"
                           yFract="0.00240877"
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                           zFract="0.28544329"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50645853"
                           y3="0.05825"
                           yFract="0.00690166"
                           z3="4.22189"
                           zFract="0.19000405"/>
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                           x3="4.19018"
                           xFract="0.49646682"
                           y3="0.04513"
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                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.18742"
                           xFract="0.25917299"
                           y3="2.06971"
                           yFract="0.2452263"
                           z3="9.98932"
                           zFract="0.44956436"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.3208"
                           xFract="0.51194313"
                           y3="2.09852"
                           yFract="0.24863981"
                           z3="8.37728"
                           zFract="0.3770153"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01794"
                           xFract="0.00212559"
                           y3="2.0935"
                           yFract="0.24804502"
                           z3="4.22366"
                           zFract="0.19008371"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34294"
                           xFract="0.75153318"
                           y3="4.22471"
                           yFract="0.50055806"
                           z3="8.43594"
                           zFract="0.37965527"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10204"
                           xFract="0.24905687"
                           y3="6.30952"
                           yFract="0.74757346"
                           z3="6.3268"
                           zFract="0.28473447"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.1988"
                           xFract="0.49748815"
                           y3="2.09413"
                           yFract="0.24811967"
                           z3="4.19396"
                           zFract="0.18874707"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33369"
                           xFract="0.7504372"
                           y3="0.00227"
                           yFract="0.00026896"
                           z3="4.2194"
                           zFract="0.18989199"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31512"
                           xFract="0.74823697"
                           y3="0.00592"
                           yFract="0.00070142"
                           z3="8.39225"
                           zFract="0.37768902"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00223"
                           xFract="-0.00026422"
                           y3="6.3400"
                           yFract="0.75118483"
                           z3="8.35071"
                           zFract="0.37581953"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.02946"
                           xFract="-0.00349052"
                           y3="2.11245"
                           yFract="0.25029028"
                           z3="8.39897"
                           zFract="0.37799145"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17518"
                           xFract="0.49468957"
                           y3="-0.02227"
                           yFract="-0.00263863"
                           z3="6.32084"
                           zFract="0.28446625"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12263"
                           xFract="0.25149645"
                           y3="4.23485"
                           yFract="0.50175948"
                           z3="8.3716"
                           zFract="0.37675968"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00994"
                           xFract="0.00117773"
                           y3="6.34482"
                           yFract="0.75175592"
                           z3="4.22422"
                           zFract="0.19010891"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10072"
                           xFract="0.24890047"
                           y3="4.19314"
                           yFract="0.49681754"
                           z3="4.21843"
                           zFract="0.18984833"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31981"
                           xFract="0.74879265"
                           y3="6.33838"
                           yFract="0.75099289"
                           z3="6.35545"
                           zFract="0.28602385"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32507"
                           xFract="0.74941588"
                           y3="2.10865"
                           yFract="0.24984005"
                           z3="6.36008"
                           zFract="0.28623222"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11644"
                           xFract="0.25076303"
                           y3="2.02915"
                           yFract="0.24042062"
                           z3="6.26611"
                           zFract="0.28200315"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20821"
                           xFract="0.49860308"
                           y3="6.36214"
                           yFract="0.75380806"
                           z3="4.20898"
                           zFract="0.18942304"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.04511"
                           xFract="-0.00534479"
                           y3="4.20703"
                           yFract="0.49846327"
                           z3="6.32119"
                           zFract="0.284482"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1097"
                           xFract="0.24996445"
                           y3="-0.03813"
                           yFract="-0.00451777"
                           z3="8.48606"
                           zFract="0.38191089"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12978"
                           xFract="0.2523436"
                           y3="-0.02181"
                           yFract="-0.00258412"
                           z3="4.17345"
                           zFract="0.18782403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23807"
                           xFract="0.502141"
                           y3="6.32901"
                           yFract="0.7498827"
                           z3="8.44203"
                           zFract="0.37992934"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21383"
                           xFract="0.49926896"
                           y3="4.2172"
                           yFract="0.49966825"
                           z3="6.34293"
                           zFract="0.2854604"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31626"
                           xFract="0.74837204"
                           y3="4.2296"
                           yFract="0.50113744"
                           z3="4.25004"
                           zFract="0.19127093"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00408"
                           xFract="-0.00048341"
                           y3="0.00457"
                           yFract="0.00054147"
                           z3="6.33987"
                           zFract="0.28532268"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.1952"
                           xFract="0.02312796"
                           y3="2.01813"
                           yFract="0.23911493"
                           z3="6.35664"
                           zFract="0.28607741"/>
                     <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="2.13571"
                           xFract="0.25304621"
                           y3="-0.08509"
                           yFract="-0.01008175"
                           z3="6.19563"
                           zFract="0.27883123"/>
                     <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="-0.03312"
                           xFract="-0.00392417"
                           y3="0.00709"
                           yFract="0.00084005"
                           z3="4.15854"
                           zFract="0.18715302"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00846"
                           xFract="-0.00100237"
                           y3="0.00256"
                           yFract="0.00030332"
                           z3="8.53486"
                           zFract="0.38410711"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10165"
                           xFract="0.24901066"
                           y3="2.16481"
                           yFract="0.25649408"
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                           zFract="0.18396355"/>
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                           xFract="0.23502133"
                           y3="2.28966"
                           yFract="0.27128673"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.47828081"
                           y3="2.05992"
                           yFract="0.24406635"
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                           zFract="0.28578263"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               <molecule id="calculation.position.40">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.1799"
                           xFract="0.25828199"
                           y3="2.08327"
                           yFract="0.24683294"
                           z3="10.00945"
                           zFract="0.4504703"/>
                     <atom elementType="Ni"
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                           x3="4.3214"
                           xFract="0.51201422"
                           y3="2.10042"
                           yFract="0.24886493"
                           z3="8.38454"
                           zFract="0.37734203"/>
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                           x3="0.01528"
                           xFract="0.00181043"
                           y3="2.09225"
                           yFract="0.24789692"
                           z3="4.21636"
                           zFract="0.18975518"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3429"
                           xFract="0.75152844"
                           y3="4.22225"
                           yFract="0.50026659"
                           z3="8.43564"
                           zFract="0.37964176"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09102"
                           xFract="0.24775118"
                           y3="6.31154"
                           yFract="0.7478128"
                           z3="6.32913"
                           zFract="0.28483933"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.1968"
                           xFract="0.49725118"
                           y3="2.09345"
                           yFract="0.2480391"
                           z3="4.19078"
                           zFract="0.18860396"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33562"
                           xFract="0.75066588"
                           y3="0.00243"
                           yFract="0.00028791"
                           z3="4.21729"
                           zFract="0.18979703"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31741"
                           xFract="0.74850829"
                           y3="0.00564"
                           yFract="0.00066825"
                           z3="8.39564"
                           zFract="0.37784158"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00536"
                           xFract="-0.00063507"
                           y3="6.33834"
                           yFract="0.75098815"
                           z3="8.35604"
                           zFract="0.37605941"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03619"
                           xFract="-0.00428791"
                           y3="2.11203"
                           yFract="0.25024052"
                           z3="8.40965"
                           zFract="0.3784721"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17935"
                           xFract="0.49518365"
                           y3="-0.02424"
                           yFract="-0.00287204"
                           z3="6.32216"
                           zFract="0.28452565"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12483"
                           xFract="0.25175711"
                           y3="4.23661"
                           yFract="0.50196801"
                           z3="8.37691"
                           zFract="0.37699865"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01062"
                           xFract="0.00125829"
                           y3="6.34598"
                           yFract="0.75189336"
                           z3="4.22262"
                           zFract="0.1900369"/>
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                           id="a21"
                           x3="2.10011"
                           xFract="0.2488282"
                           y3="4.19352"
                           yFract="0.49686256"
                           z3="4.21019"
                           zFract="0.1894775"/>
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                           id="a22"
                           x3="6.31887"
                           xFract="0.74868128"
                           y3="6.33698"
                           yFract="0.75082701"
                           z3="6.34758"
                           zFract="0.28566967"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32397"
                           xFract="0.74928555"
                           y3="2.10543"
                           yFract="0.24945853"
                           z3="6.35515"
                           zFract="0.28601035"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11637"
                           xFract="0.25075474"
                           y3="2.02276"
                           yFract="0.23966351"
                           z3="6.26942"
                           zFract="0.28215212"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20193"
                           xFract="0.497859"
                           y3="6.3624"
                           yFract="0.75383886"
                           z3="4.20623"
                           zFract="0.18929928"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03883"
                           xFract="-0.00460071"
                           y3="4.20315"
                           yFract="0.49800355"
                           z3="6.32849"
                           zFract="0.28481053"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11038"
                           xFract="0.25004502"
                           y3="-0.03694"
                           yFract="-0.00437678"
                           z3="8.48552"
                           zFract="0.38188659"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13019"
                           xFract="0.25239218"
                           y3="-0.0247"
                           yFract="-0.00292654"
                           z3="4.17428"
                           zFract="0.18786139"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23813"
                           xFract="0.5021481"
                           y3="6.32608"
                           yFract="0.74953555"
                           z3="8.44407"
                           zFract="0.38002115"/>
                     <atom elementType="Zn"
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                           x3="4.21848"
                           xFract="0.49981991"
                           y3="4.21773"
                           yFract="0.49973104"
                           z3="6.34764"
                           zFract="0.28567237"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31642"
                           xFract="0.748391"
                           y3="4.23191"
                           yFract="0.50141114"
                           z3="4.25118"
                           zFract="0.19132223"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.0004218"
                           y3="0.00087"
                           yFract="0.00010308"
                           z3="6.34347"
                           zFract="0.2854847"/>
                     <atom elementType="Zn"
                           id="a39"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
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                     <bond atomRefs2="a41 a72" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="2.1678"
                           xFract="0.25684834"
                           y3="2.10464"
                           yFract="0.24936493"
                           z3="10.04241"
                           zFract="0.45195365"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31804"
                           xFract="0.51161611"
                           y3="2.09765"
                           yFract="0.24853673"
                           z3="8.38857"
                           zFract="0.3775234"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01319"
                           xFract="0.0015628"
                           y3="2.09108"
                           yFract="0.24775829"
                           z3="4.21495"
                           zFract="0.18969172"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34775"
                           xFract="0.75210308"
                           y3="4.22095"
                           yFract="0.50011256"
                           z3="8.43548"
                           zFract="0.37963456"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.0910"
                           xFract="0.24774882"
                           y3="6.30767"
                           yFract="0.74735427"
                           z3="6.33404"
                           zFract="0.28506031"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19581"
                           xFract="0.49713389"
                           y3="2.09234"
                           yFract="0.24790758"
                           z3="4.19037"
                           zFract="0.18858551"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33564"
                           xFract="0.75066825"
                           y3="0.00189"
                           yFract="0.00022393"
                           z3="4.21073"
                           zFract="0.1895018"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31492"
                           xFract="0.74821327"
                           y3="0.00327"
                           yFract="0.00038744"
                           z3="8.39358"
                           zFract="0.37774887"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00889"
                           xFract="-0.00105332"
                           y3="6.33408"
                           yFract="0.75048341"
                           z3="8.36299"
                           zFract="0.37637219"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03679"
                           xFract="-0.004359"
                           y3="2.11536"
                           yFract="0.25063507"
                           z3="8.42075"
                           zFract="0.37897165"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18382"
                           xFract="0.49571327"
                           y3="-0.0251"
                           yFract="-0.00297393"
                           z3="6.32247"
                           zFract="0.2845396"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12252"
                           xFract="0.25148341"
                           y3="4.22904"
                           yFract="0.50107109"
                           z3="8.3857"
                           zFract="0.37739424"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01068"
                           xFract="0.0012654"
                           y3="6.34491"
                           yFract="0.75176659"
                           z3="4.22404"
                           zFract="0.19010081"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09929"
                           xFract="0.24873104"
                           y3="4.18936"
                           yFract="0.49636967"
                           z3="4.21614"
                           zFract="0.18974527"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31938"
                           xFract="0.74874171"
                           y3="6.33312"
                           yFract="0.75036967"
                           z3="6.34445"
                           zFract="0.2855288"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32397"
                           xFract="0.74928555"
                           y3="2.10105"
                           yFract="0.24893957"
                           z3="6.34878"
                           zFract="0.28572367"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12305"
                           xFract="0.25154621"
                           y3="2.02053"
                           yFract="0.23939929"
                           z3="6.27465"
                           zFract="0.28238749"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19667"
                           xFract="0.49723578"
                           y3="6.36335"
                           yFract="0.75395142"
                           z3="4.20323"
                           zFract="0.18916427"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03039"
                           xFract="-0.00360071"
                           y3="4.19736"
                           yFract="0.49731754"
                           z3="6.33476"
                           zFract="0.28509271"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1107"
                           xFract="0.25008294"
                           y3="-0.03265"
                           yFract="-0.00386848"
                           z3="8.48454"
                           zFract="0.38184248"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13234"
                           xFract="0.25264692"
                           y3="-0.02545"
                           yFract="-0.0030154"
                           z3="4.18051"
                           zFract="0.18814176"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23741"
                           xFract="0.5020628"
                           y3="6.32581"
                           yFract="0.74950355"
                           z3="8.44359"
                           zFract="0.37999955"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21853"
                           xFract="0.49982583"
                           y3="4.21466"
                           yFract="0.4993673"
                           z3="6.34631"
                           zFract="0.28561251"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3166"
                           xFract="0.74841232"
                           y3="4.23003"
                           yFract="0.50118839"
                           z3="4.24959"
                           zFract="0.19125068"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0027"
                           xFract="-0.00031991"
                           y3="-0.00092"
                           yFract="-0.000109"
                           z3="6.34736"
                           zFract="0.28565977"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.18609"
                           xFract="0.02204858"
                           y3="2.00304"
                           yFract="0.23732701"
                           z3="6.36541"
                           zFract="0.2864721"/>
                     <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="2.14169"
                           xFract="0.25375474"
                           y3="-0.07617"
                           yFract="-0.00902488"
                           z3="6.2147"
                           zFract="0.27968947"/>
                     <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="-0.00304976"
                           y3="0.0062"
                           yFract="0.0007346"
                           z3="4.14545"
                           zFract="0.18656391"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01968"
                           xFract="-0.00233175"
                           y3="0.0012"
                           yFract="0.00014218"
                           z3="8.55469"
                           zFract="0.38499955"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.09457"
                           xFract="0.2481718"
                           y3="2.15478"
                           yFract="0.25530569"
                           z3="4.09007"
                           zFract="0.18407156"/>
                     <atom elementType="O"
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                           x3="1.96572"
                           xFract="0.23290521"
                           y3="2.31704"
                           yFract="0.27453081"
                           z3="9.10696"
                           zFract="0.40985419"/>
                     <atom elementType="O"
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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="4.05228"
                           xFract="0.48012796"
                           y3="2.05517"
                           yFract="0.24350355"
                           z3="6.35436"
                           zFract="0.2859748"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.7429372"
                           y3="0.01089"
                           yFract="0.00129028"
                           z3="6.33455"
                           zFract="0.28508326"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.16127"
                           xFract="0.25607464"
                           y3="2.1147"
                           yFract="0.25055687"
                           z3="10.04726"
                           zFract="0.45217192"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31725"
                           xFract="0.51152251"
                           y3="2.0960"
                           yFract="0.24834123"
                           z3="8.38953"
                           zFract="0.37756661"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01328"
                           xFract="0.00157346"
                           y3="2.09064"
                           yFract="0.24770616"
                           z3="4.21602"
                           zFract="0.18973987"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34893"
                           xFract="0.75224289"
                           y3="4.22004"
                           yFract="0.50000474"
                           z3="8.43529"
                           zFract="0.37962601"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09147"
                           xFract="0.2478045"
                           y3="6.30646"
                           yFract="0.7472109"
                           z3="6.33473"
                           zFract="0.28509136"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19569"
                           xFract="0.49711967"
                           y3="2.09171"
                           yFract="0.24783294"
                           z3="4.19045"
                           zFract="0.18858911"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3358"
                           xFract="0.7506872"
                           y3="0.00124"
                           yFract="0.00014692"
                           z3="4.20872"
                           zFract="0.18941134"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3140"
                           xFract="0.74810427"
                           y3="0.00267"
                           yFract="0.00031635"
                           z3="8.39289"
                           zFract="0.37771782"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00979"
                           xFract="-0.00115995"
                           y3="6.33313"
                           yFract="0.75037085"
                           z3="8.3648"
                           zFract="0.37645365"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03691"
                           xFract="-0.00437322"
                           y3="2.11592"
                           yFract="0.25070142"
                           z3="8.42462"
                           zFract="0.37914581"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18493"
                           xFract="0.49584479"
                           y3="-0.02573"
                           yFract="-0.00304858"
                           z3="6.32248"
                           zFract="0.28454005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12128"
                           xFract="0.25133649"
                           y3="4.22731"
                           yFract="0.50086611"
                           z3="8.38803"
                           zFract="0.3774991"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01025"
                           xFract="0.00121445"
                           y3="6.34407"
                           yFract="0.75166706"
                           z3="4.22497"
                           zFract="0.19014266"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09868"
                           xFract="0.24865877"
                           y3="4.18798"
                           yFract="0.49620616"
                           z3="4.21954"
                           zFract="0.18989829"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31996"
                           xFract="0.74881043"
                           y3="6.33149"
                           yFract="0.75017654"
                           z3="6.34402"
                           zFract="0.28550945"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32469"
                           xFract="0.74937085"
                           y3="2.09961"
                           yFract="0.24876896"
                           z3="6.34768"
                           zFract="0.28567417"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12349"
                           xFract="0.25159834"
                           y3="2.02027"
                           yFract="0.23936848"
                           z3="6.27692"
                           zFract="0.28248965"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19529"
                           xFract="0.49707227"
                           y3="6.36352"
                           yFract="0.75397156"
                           z3="4.20244"
                           zFract="0.18912871"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.02808"
                           xFract="-0.00332701"
                           y3="4.19554"
                           yFract="0.4971019"
                           z3="6.33587"
                           zFract="0.28514266"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11046"
                           xFract="0.2500545"
                           y3="-0.03046"
                           yFract="-0.003609"
                           z3="8.48431"
                           zFract="0.38183213"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13287"
                           xFract="0.25270972"
                           y3="-0.02543"
                           yFract="-0.00301303"
                           z3="4.18329"
                           zFract="0.18826688"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23661"
                           xFract="0.50196801"
                           y3="6.32603"
                           yFract="0.74952962"
                           z3="8.44284"
                           zFract="0.3799658"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21837"
                           xFract="0.49980687"
                           y3="4.21354"
                           yFract="0.4992346"
                           z3="6.34542"
                           zFract="0.28557246"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31708"
                           xFract="0.74846919"
                           y3="4.22914"
                           yFract="0.50108294"
                           z3="4.24865"
                           zFract="0.19120837"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00246"
                           xFract="-0.00029147"
                           y3="-0.0013"
                           yFract="-0.00015403"
                           z3="6.34899"
                           zFract="0.28573312"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.18551"
                           xFract="0.02197986"
                           y3="2.00133"
                           yFract="0.23712441"
                           z3="6.36956"
                           zFract="0.28665887"/>
                     <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="2.14237"
                           xFract="0.25383531"
                           y3="-0.07462"
                           yFract="-0.00884123"
                           z3="6.21877"
                           zFract="0.27987264"/>
                     <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="-0.0246"
                           xFract="-0.00291469"
                           y3="0.00497"
                           yFract="0.00058886"
                           z3="4.14563"
                           zFract="0.18657201"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02064"
                           xFract="-0.0024455"
                           y3="0.00078"
                           yFract="0.00009242"
                           z3="8.55908"
                           zFract="0.38519712"/>
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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="0.24820972"
                           y3="2.15378"
                           yFract="0.2551872"
                           z3="4.09028"
                           zFract="0.18408101"/>
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                           xFract="0.23262085"
                           y3="2.31947"
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                           zFract="0.41060621"/>
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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="0.48033412"
                           y3="2.05538"
                           yFract="0.24352844"
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.25615995"
                           y3="2.11358"
                           yFract="0.25042417"
                           z3="10.04673"
                           zFract="0.45214806"/>
                     <atom elementType="Ni"
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                           xFract="0.51153318"
                           y3="2.09618"
                           yFract="0.24836256"
                           z3="8.38943"
                           zFract="0.37756211"/>
                     <atom elementType="Ni"
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                           x3="0.01327"
                           xFract="0.00157227"
                           y3="2.09069"
                           yFract="0.24771209"
                           z3="4.2159"
                           zFract="0.18973447"/>
                     <atom elementType="Ni"
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                           x3="6.3488"
                           xFract="0.75222749"
                           y3="4.22014"
                           yFract="0.50001659"
                           z3="8.43531"
                           zFract="0.37962691"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09142"
                           xFract="0.24779858"
                           y3="6.3066"
                           yFract="0.74722749"
                           z3="6.33465"
                           zFract="0.28508776"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.1957"
                           xFract="0.49712085"
                           y3="2.09178"
                           yFract="0.24784123"
                           z3="4.19044"
                           zFract="0.18858866"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33579"
                           xFract="0.75068602"
                           y3="0.00131"
                           yFract="0.00015521"
                           z3="4.20894"
                           zFract="0.18942124"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3141"
                           xFract="0.74811611"
                           y3="0.00274"
                           yFract="0.00032464"
                           z3="8.39297"
                           zFract="0.37772142"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00969"
                           xFract="-0.0011481"
                           y3="6.33324"
                           yFract="0.75038389"
                           z3="8.3646"
                           zFract="0.37644464"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03689"
                           xFract="-0.00437085"
                           y3="2.11585"
                           yFract="0.25069313"
                           z3="8.42419"
                           zFract="0.37912646"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18481"
                           xFract="0.49583057"
                           y3="-0.02566"
                           yFract="-0.00304028"
                           z3="6.32248"
                           zFract="0.28454005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12142"
                           xFract="0.25135308"
                           y3="4.2275"
                           yFract="0.50088863"
                           z3="8.38777"
                           zFract="0.3774874"/>
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                           id="a20"
                           x3="0.01029"
                           xFract="0.00121919"
                           y3="6.34416"
                           yFract="0.75167773"
                           z3="4.22486"
                           zFract="0.19013771"/>
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                           id="a21"
                           x3="2.09875"
                           xFract="0.24866706"
                           y3="4.18813"
                           yFract="0.49622393"
                           z3="4.21916"
                           zFract="0.18988119"/>
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                           id="a22"
                           x3="6.3199"
                           xFract="0.74880332"
                           y3="6.33167"
                           yFract="0.75019787"
                           z3="6.34407"
                           zFract="0.2855117"/>
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                           id="a23"
                           x3="6.32461"
                           xFract="0.74936137"
                           y3="2.09977"
                           yFract="0.24878791"
                           z3="6.3478"
                           zFract="0.28567957"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12344"
                           xFract="0.25159242"
                           y3="2.0203"
                           yFract="0.23937204"
                           z3="6.27667"
                           zFract="0.2824784"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19544"
                           xFract="0.49709005"
                           y3="6.3635"
                           yFract="0.75396919"
                           z3="4.20253"
                           zFract="0.18913276"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.02834"
                           xFract="-0.00335782"
                           y3="4.19574"
                           yFract="0.49712559"
                           z3="6.33575"
                           zFract="0.28513726"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11049"
                           xFract="0.25005806"
                           y3="-0.0307"
                           yFract="-0.00363744"
                           z3="8.48433"
                           zFract="0.38183303"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13281"
                           xFract="0.25270261"
                           y3="-0.02543"
                           yFract="-0.00301303"
                           z3="4.18298"
                           zFract="0.18825293"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2367"
                           xFract="0.50197867"
                           y3="6.3260"
                           yFract="0.74952607"
                           z3="8.44292"
                           zFract="0.3799694"/>
                     <atom elementType="Zn"
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                           x3="4.21839"
                           xFract="0.49980924"
                           y3="4.21366"
                           yFract="0.49924882"
                           z3="6.34552"
                           zFract="0.28557696"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31703"
                           xFract="0.74846327"
                           y3="4.22924"
                           yFract="0.50109479"
                           z3="4.24875"
                           zFract="0.19121287"/>
                     <atom elementType="Zn"
                           id="a37"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00029384"
                           y3="-0.00125"
                           yFract="-0.0001481"
                           z3="6.34881"
                           zFract="0.28572502"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
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                     <bond atomRefs2="a41 a72" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="2.15071"
                           xFract="0.25482346"
                           y3="2.13189"
                           yFract="0.2525936"
                           z3="10.07185"
                           zFract="0.45327858"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31715"
                           xFract="0.51151066"
                           y3="2.09138"
                           yFract="0.24779384"
                           z3="8.39068"
                           zFract="0.37761836"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01576"
                           xFract="0.0018673"
                           y3="2.08965"
                           yFract="0.24758886"
                           z3="4.22198"
                           zFract="0.1900081"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3487"
                           xFract="0.75221564"
                           y3="4.21674"
                           yFract="0.49961374"
                           z3="8.43455"
                           zFract="0.37959271"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09172"
                           xFract="0.24783412"
                           y3="6.30534"
                           yFract="0.7470782"
                           z3="6.33337"
                           zFract="0.28503015"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19605"
                           xFract="0.49716232"
                           y3="2.08993"
                           yFract="0.24762204"
                           z3="4.19099"
                           zFract="0.18861341"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33673"
                           xFract="0.75079739"
                           y3="-0.00125"
                           yFract="-0.0001481"
                           z3="4.20692"
                           zFract="0.18933033"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31294"
                           xFract="0.74797867"
                           y3="0.00248"
                           yFract="0.00029384"
                           z3="8.39271"
                           zFract="0.37770972"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.01027"
                           xFract="-0.00121682"
                           y3="6.33343"
                           yFract="0.7504064"
                           z3="8.36611"
                           zFract="0.3765126"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03701"
                           xFract="-0.00438507"
                           y3="2.11446"
                           yFract="0.25052844"
                           z3="8.43244"
                           zFract="0.37949775"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18563"
                           xFract="0.49592773"
                           y3="-0.02802"
                           yFract="-0.00331991"
                           z3="6.32236"
                           zFract="0.28453465"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11834"
                           xFract="0.25098815"
                           y3="4.22687"
                           yFract="0.50081398"
                           z3="8.3903"
                           zFract="0.37760126"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00812"
                           xFract="0.00096209"
                           y3="6.3415"
                           yFract="0.75136256"
                           z3="4.22765"
                           zFract="0.19026328"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09685"
                           xFract="0.24844194"
                           y3="4.18635"
                           yFract="0.49601303"
                           z3="4.22732"
                           zFract="0.19024842"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32202"
                           xFract="0.7490545"
                           y3="6.32815"
                           yFract="0.74978081"
                           z3="6.34459"
                           zFract="0.2855351"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32802"
                           xFract="0.7497654"
                           y3="2.0974"
                           yFract="0.24850711"
                           z3="6.34935"
                           zFract="0.28574932"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11905"
                           xFract="0.25107227"
                           y3="2.02069"
                           yFract="0.23941825"
                           z3="6.28241"
                           zFract="0.28273672"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19411"
                           xFract="0.49693246"
                           y3="6.36317"
                           yFract="0.75393009"
                           z3="4.20181"
                           zFract="0.18910036"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.02637"
                           xFract="-0.00312441"
                           y3="4.19328"
                           yFract="0.49683412"
                           z3="6.33499"
                           zFract="0.28510306"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10906"
                           xFract="0.24988863"
                           y3="-0.02452"
                           yFract="-0.00290521"
                           z3="8.48448"
                           zFract="0.38183978"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13296"
                           xFract="0.25272038"
                           y3="-0.02491"
                           yFract="-0.00295142"
                           z3="4.18932"
                           zFract="0.18853825"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23353"
                           xFract="0.50160308"
                           y3="6.32694"
                           yFract="0.74963744"
                           z3="8.44003"
                           zFract="0.37983933"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21834"
                           xFract="0.49980332"
                           y3="4.21178"
                           yFract="0.49902607"
                           z3="6.34355"
                           zFract="0.2854883"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31912"
                           xFract="0.7487109"
                           y3="4.22736"
                           yFract="0.50087204"
                           z3="4.2462"
                           zFract="0.19109811"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00233"
                           xFract="-0.00027607"
                           y3="-0.00182"
                           yFract="-0.00021564"
                           z3="6.35301"
                           zFract="0.28591404"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.1886"
                           xFract="0.02234597"
                           y3="2.00014"
                           yFract="0.23698341"
                           z3="6.37873"
                           zFract="0.28707156"/>
                     <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="2.14418"
                           xFract="0.25404976"
                           y3="-0.07228"
                           yFract="-0.00856398"
                           z3="6.22641"
                           zFract="0.28021647"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00284716"
                           y3="0.00323"
                           yFract="0.0003827"
                           z3="4.15044"
                           zFract="0.18678848"/>
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                           xFract="-0.00226066"
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                           yFract="-0.00009953"
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                           zFract="0.38551305"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.15224"
                           yFract="0.25500474"
                           z3="4.09067"
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                           xFract="0.23168365"
                           y3="2.3241"
                           yFract="0.2753673"
                           z3="9.14137"
                           zFract="0.41140279"/>
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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="4.05587"
                           xFract="0.48055332"
                           y3="2.05758"
                           yFract="0.2437891"
                           z3="6.36087"
                           zFract="0.28626778"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74285782"
                           y3="0.01149"
                           yFract="0.00136137"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50611967"
                           y3="0.05677"
                           yFract="0.0067263"
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                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.14232"
                           xFract="0.25382938"
                           y3="2.14549"
                           yFract="0.25420498"
                           z3="10.09052"
                           zFract="0.45411881"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31701"
                           xFract="0.51149408"
                           y3="2.08782"
                           yFract="0.24737204"
                           z3="8.39161"
                           zFract="0.37766022"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01761"
                           xFract="0.00208649"
                           y3="2.08889"
                           yFract="0.24749882"
                           z3="4.22649"
                           zFract="0.19021107"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34862"
                           xFract="0.75220616"
                           y3="4.21422"
                           yFract="0.49931517"
                           z3="8.43399"
                           zFract="0.37956751"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09194"
                           xFract="0.24786019"
                           y3="6.30441"
                           yFract="0.74696801"
                           z3="6.33242"
                           zFract="0.2849874"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19632"
                           xFract="0.49719431"
                           y3="2.08856"
                           yFract="0.24745972"
                           z3="4.19141"
                           zFract="0.18863231"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33743"
                           xFract="0.75088033"
                           y3="-0.00315"
                           yFract="-0.00037322"
                           z3="4.20541"
                           zFract="0.18926238"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31207"
                           xFract="0.74787559"
                           y3="0.00229"
                           yFract="0.00027133"
                           z3="8.39251"
                           zFract="0.37770072"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0107"
                           xFract="-0.00126777"
                           y3="6.33358"
                           yFract="0.75042417"
                           z3="8.36724"
                           zFract="0.37656346"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03709"
                           xFract="-0.00439455"
                           y3="2.11343"
                           yFract="0.2504064"
                           z3="8.43857"
                           zFract="0.37977363"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18624"
                           xFract="0.4960"
                           y3="-0.02977"
                           yFract="-0.00352725"
                           z3="6.32228"
                           zFract="0.28453105"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11605"
                           xFract="0.25071682"
                           y3="4.2264"
                           yFract="0.50075829"
                           z3="8.39218"
                           zFract="0.37768587"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00651"
                           xFract="0.00077133"
                           y3="6.33952"
                           yFract="0.75112796"
                           z3="4.22972"
                           zFract="0.19035644"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09544"
                           xFract="0.24827488"
                           y3="4.18502"
                           yFract="0.49585545"
                           z3="4.23339"
                           zFract="0.1905216"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32361"
                           xFract="0.74924289"
                           y3="6.32553"
                           yFract="0.74947038"
                           z3="6.34497"
                           zFract="0.28555221"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33055"
                           xFract="0.75006517"
                           y3="2.09563"
                           yFract="0.24829739"
                           z3="6.3505"
                           zFract="0.28580108"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11579"
                           xFract="0.25068602"
                           y3="2.02099"
                           yFract="0.23945379"
                           z3="6.28668"
                           zFract="0.28292889"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19313"
                           xFract="0.49681635"
                           y3="6.36293"
                           yFract="0.75390166"
                           z3="4.20128"
                           zFract="0.18907651"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.02491"
                           xFract="-0.00295142"
                           y3="4.19144"
                           yFract="0.49661611"
                           z3="6.33442"
                           zFract="0.28507741"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1080"
                           xFract="0.24976303"
                           y3="-0.01993"
                           yFract="-0.00236137"
                           z3="8.48459"
                           zFract="0.38184473"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13306"
                           xFract="0.25273223"
                           y3="-0.02452"
                           yFract="-0.00290521"
                           z3="4.19404"
                           zFract="0.18875068"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23117"
                           xFract="0.50132346"
                           y3="6.32764"
                           yFract="0.74972038"
                           z3="8.43788"
                           zFract="0.37974257"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2183"
                           xFract="0.49979858"
                           y3="4.21037"
                           yFract="0.498859"
                           z3="6.34208"
                           zFract="0.28542214"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32068"
                           xFract="0.74889573"
                           y3="4.22596"
                           yFract="0.50070616"
                           z3="4.2443"
                           zFract="0.1910126"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00222"
                           xFract="-0.00026303"
                           y3="-0.00223"
                           yFract="-0.00026422"
                           z3="6.35612"
                           zFract="0.28605401"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19085"
                           xFract="0.02261256"
                           y3="1.99911"
                           yFract="0.23686137"
                           z3="6.38589"
                           zFract="0.28739379"/>
                     <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="2.14559"
                           xFract="0.25421682"
                           y3="-0.07041"
                           yFract="-0.00834242"
                           z3="6.23243"
                           zFract="0.2804874"/>
                     <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="-0.02351"
                           xFract="-0.00278555"
                           y3="0.00183"
                           yFract="0.00021682"
                           z3="4.15402"
                           zFract="0.18694959"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0180"
                           xFract="-0.0021327"
                           y3="-0.00208"
                           yFract="-0.00024645"
                           z3="8.57168"
                           zFract="0.38576418"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10025"
                           xFract="0.24884479"
                           y3="2.1510"
                           yFract="0.25485782"
                           z3="4.09099"
                           zFract="0.18411296"/>
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                           xFract="0.23096327"
                           y3="2.32775"
                           yFract="0.27579976"
                           z3="9.15591"
                           zFract="0.41205716"/>
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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="0.48073341"
                           y3="2.05922"
                           yFract="0.24398341"
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                           zFract="0.28641629"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.01225"
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                     <bond atomRefs2="a37 a74" order="S"/>
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                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               </molecule>
               <molecule id="calculation.position.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="2.1384"
                           xFract="0.25336493"
                           y3="2.15151"
                           yFract="0.25491825"
                           z3="10.09999"
                           zFract="0.454545"/>
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                           x3="4.31674"
                           xFract="0.51146209"
                           y3="2.08691"
                           yFract="0.24726422"
                           z3="8.39217"
                           zFract="0.37768542"/>
                     <atom elementType="Ni"
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                           x3="0.01873"
                           xFract="0.00221919"
                           y3="2.08817"
                           yFract="0.24741351"
                           z3="4.22832"
                           zFract="0.19029343"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34723"
                           xFract="0.75204147"
                           y3="4.21297"
                           yFract="0.49916706"
                           z3="8.43355"
                           zFract="0.3795477"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08936"
                           xFract="0.2475545"
                           y3="6.30451"
                           yFract="0.74697986"
                           z3="6.33514"
                           zFract="0.28510981"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19657"
                           xFract="0.49722393"
                           y3="2.08833"
                           yFract="0.24743246"
                           z3="4.19221"
                           zFract="0.18866832"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33788"
                           xFract="0.75093365"
                           y3="-0.00357"
                           yFract="-0.00042299"
                           z3="4.20727"
                           zFract="0.18934608"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31262"
                           xFract="0.74794076"
                           y3="0.00202"
                           yFract="0.00023934"
                           z3="8.39357"
                           zFract="0.37774842"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00957"
                           xFract="-0.00113389"
                           y3="6.3339"
                           yFract="0.75046209"
                           z3="8.36758"
                           zFract="0.37657876"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0373"
                           xFract="-0.00441943"
                           y3="2.1122"
                           yFract="0.25026066"
                           z3="8.4427"
                           zFract="0.3799595"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18619"
                           xFract="0.49599408"
                           y3="-0.03005"
                           yFract="-0.00356043"
                           z3="6.32268"
                           zFract="0.28454905"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11518"
                           xFract="0.25061374"
                           y3="4.22719"
                           yFract="0.5008519"
                           z3="8.3931"
                           zFract="0.37772727"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00594"
                           xFract="0.00070379"
                           y3="6.33917"
                           yFract="0.75108649"
                           z3="4.23054"
                           zFract="0.19039334"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09517"
                           xFract="0.24824289"
                           y3="4.18476"
                           yFract="0.49582464"
                           z3="4.23282"
                           zFract="0.19049595"/>
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                           id="a22"
                           x3="6.32435"
                           xFract="0.74933057"
                           y3="6.32514"
                           yFract="0.74942417"
                           z3="6.34497"
                           zFract="0.28555221"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33187"
                           xFract="0.75022156"
                           y3="2.09514"
                           yFract="0.24823934"
                           z3="6.35244"
                           zFract="0.28588839"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11887"
                           xFract="0.25105095"
                           y3="2.02041"
                           yFract="0.23938507"
                           z3="6.2899"
                           zFract="0.28307381"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19312"
                           xFract="0.49681517"
                           y3="6.36233"
                           yFract="0.75383057"
                           z3="4.20136"
                           zFract="0.18908011"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.0264"
                           xFract="-0.00312796"
                           y3="4.19176"
                           yFract="0.49665403"
                           z3="6.33482"
                           zFract="0.28509541"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10763"
                           xFract="0.24971919"
                           y3="-0.01684"
                           yFract="-0.00199526"
                           z3="8.48554"
                           zFract="0.38188749"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13239"
                           xFract="0.25265284"
                           y3="-0.02487"
                           yFract="-0.00294668"
                           z3="4.19491"
                           zFract="0.18878983"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22922"
                           xFract="0.50109242"
                           y3="6.32737"
                           yFract="0.74968839"
                           z3="8.43714"
                           zFract="0.37970927"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21925"
                           xFract="0.49991114"
                           y3="4.20973"
                           yFract="0.49878318"
                           z3="6.34316"
                           zFract="0.28547075"/>
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                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32101"
                           xFract="0.74893483"
                           y3="4.22536"
                           yFract="0.50063507"
                           z3="4.24399"
                           zFract="0.19099865"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00273"
                           xFract="-0.00032346"
                           y3="-0.00361"
                           yFract="-0.00042773"
                           z3="6.35781"
                           zFract="0.28613006"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
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                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
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                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.12892"
                           xFract="0.25224171"
                           y3="2.1653"
                           yFract="0.25655213"
                           z3="10.11613"
                           zFract="0.45527138"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31594"
                           xFract="0.5113673"
                           y3="2.08508"
                           yFract="0.24704739"
                           z3="8.39324"
                           zFract="0.37773357"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02102"
                           xFract="0.00249052"
                           y3="2.08662"
                           yFract="0.24722986"
                           z3="4.23217"
                           zFract="0.1904667"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34423"
                           xFract="0.75168602"
                           y3="4.21063"
                           yFract="0.49888981"
                           z3="8.43265"
                           zFract="0.3795072"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08532"
                           xFract="0.24707583"
                           y3="6.30445"
                           yFract="0.74697275"
                           z3="6.34053"
                           zFract="0.28535239"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19716"
                           xFract="0.49729384"
                           y3="2.08798"
                           yFract="0.247391"
                           z3="4.19405"
                           zFract="0.18875113"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33866"
                           xFract="0.75102607"
                           y3="-0.00419"
                           yFract="-0.00049645"
                           z3="4.21178"
                           zFract="0.18954905"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31381"
                           xFract="0.74808175"
                           y3="0.00113"
                           yFract="0.00013389"
                           z3="8.39576"
                           zFract="0.37784698"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00695"
                           xFract="-0.00082346"
                           y3="6.33433"
                           yFract="0.75051303"
                           z3="8.36856"
                           zFract="0.37662286"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03754"
                           xFract="-0.00444787"
                           y3="2.10972"
                           yFract="0.24996682"
                           z3="8.4515"
                           zFract="0.38035554"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18593"
                           xFract="0.49596327"
                           y3="-0.0307"
                           yFract="-0.00363744"
                           z3="6.32364"
                           zFract="0.28459226"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11314"
                           xFract="0.25037204"
                           y3="4.22823"
                           yFract="0.50097512"
                           z3="8.39526"
                           zFract="0.37782448"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00514"
                           xFract="0.000609"
                           y3="6.33859"
                           yFract="0.75101777"
                           z3="4.23205"
                           zFract="0.1904613"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.0947"
                           xFract="0.2481872"
                           y3="4.18421"
                           yFract="0.49575948"
                           z3="4.23095"
                           zFract="0.19041179"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32571"
                           xFract="0.74949171"
                           y3="6.32457"
                           yFract="0.74935664"
                           z3="6.34506"
                           zFract="0.28555626"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3348"
                           xFract="0.75056872"
                           y3="2.09418"
                           yFract="0.24812559"
                           z3="6.35679"
                           zFract="0.28608416"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12382"
                           xFract="0.25163744"
                           y3="2.01898"
                           yFract="0.23921564"
                           z3="6.29723"
                           zFract="0.28340369"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.1931"
                           xFract="0.4968128"
                           y3="6.36093"
                           yFract="0.75366469"
                           z3="4.20179"
                           zFract="0.18909946"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.02983"
                           xFract="-0.00353436"
                           y3="4.19239"
                           yFract="0.49672867"
                           z3="6.33619"
                           zFract="0.28515707"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1070"
                           xFract="0.24964455"
                           y3="-0.00968"
                           yFract="-0.00114692"
                           z3="8.48789"
                           zFract="0.38199325"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13077"
                           xFract="0.2524609"
                           y3="-0.02588"
                           yFract="-0.00306635"
                           z3="4.19652"
                           zFract="0.18886229"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22503"
                           xFract="0.50059597"
                           y3="6.32667"
                           yFract="0.74960545"
                           z3="8.4355"
                           zFract="0.37963546"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22131"
                           xFract="0.50015521"
                           y3="4.20855"
                           yFract="0.49864336"
                           z3="6.34568"
                           zFract="0.28558416"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32143"
                           xFract="0.7489846"
                           y3="4.22387"
                           yFract="0.50045853"
                           z3="4.24357"
                           zFract="0.19097975"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00384"
                           xFract="-0.00045498"
                           y3="-0.00614"
                           yFract="-0.00072749"
                           z3="6.36135"
                           zFract="0.28628938"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19038"
                           xFract="0.02255687"
                           y3="1.99589"
                           yFract="0.23647986"
                           z3="6.39316"
                           zFract="0.28772097"/>
                     <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="2.14636"
                           xFract="0.25430806"
                           y3="-0.06752"
                           yFract="-0.0080"
                           z3="6.23992"
                           zFract="0.28082448"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.00304502"
                           y3="0.00323"
                           yFract="0.0003827"
                           z3="4.16171"
                           zFract="0.18729568"/>
                     <atom elementType="O"
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                           xFract="-0.00169076"
                           y3="-0.00455"
                           yFract="-0.0005391"
                           z3="8.57425"
                           zFract="0.38587984"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24916469"
                           y3="2.14973"
                           yFract="0.25470735"
                           z3="4.09221"
                           zFract="0.18416787"/>
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                           x3="1.94228"
                           xFract="0.23012796"
                           y3="2.32831"
                           yFract="0.27586611"
                           z3="9.17688"
                           zFract="0.4130009"/>
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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="4.04837"
                           xFract="0.47966469"
                           y3="2.06096"
                           yFract="0.24418957"
                           z3="6.36336"
                           zFract="0.28637984"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74275118"
                           y3="0.01533"
                           yFract="0.00181635"
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                           zFract="0.28514986"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50611848"
                           y3="0.0534"
                           yFract="0.00632701"
                           z3="4.22443"
                           zFract="0.19011836"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12629"
                           xFract="0.25193009"
                           y3="2.1689"
                           yFract="0.25697867"
                           z3="10.12032"
                           zFract="0.45545995"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31547"
                           xFract="0.51131161"
                           y3="2.08475"
                           yFract="0.24700829"
                           z3="8.39328"
                           zFract="0.37773537"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02134"
                           xFract="0.00252844"
                           y3="2.08629"
                           yFract="0.24719076"
                           z3="4.23297"
                           zFract="0.1905027"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34366"
                           xFract="0.75161848"
                           y3="4.21064"
                           yFract="0.498891"
                           z3="8.43261"
                           zFract="0.3795054"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08665"
                           xFract="0.24723341"
                           y3="6.30396"
                           yFract="0.74691469"
                           z3="6.34085"
                           zFract="0.28536679"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19736"
                           xFract="0.49731754"
                           y3="2.08805"
                           yFract="0.24739929"
                           z3="4.19468"
                           zFract="0.18877948"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33853"
                           xFract="0.75101066"
                           y3="-0.00394"
                           yFract="-0.00046682"
                           z3="4.21342"
                           zFract="0.18962286"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31399"
                           xFract="0.74810308"
                           y3="0.00047"
                           yFract="0.00005569"
                           z3="8.39605"
                           zFract="0.37786004"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00612"
                           xFract="-0.00072512"
                           y3="6.33404"
                           yFract="0.75047867"
                           z3="8.36915"
                           zFract="0.37664941"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03712"
                           xFract="-0.0043981"
                           y3="2.10945"
                           yFract="0.24993483"
                           z3="8.45347"
                           zFract="0.38044419"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18561"
                           xFract="0.49592536"
                           y3="-0.03094"
                           yFract="-0.00366588"
                           z3="6.32399"
                           zFract="0.28460801"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11234"
                           xFract="0.25027725"
                           y3="4.22707"
                           yFract="0.50083768"
                           z3="8.39613"
                           zFract="0.37786364"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00559"
                           xFract="0.00066232"
                           y3="6.33865"
                           yFract="0.75102488"
                           z3="4.23212"
                           zFract="0.19046445"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09469"
                           xFract="0.24818602"
                           y3="4.18403"
                           yFract="0.49573815"
                           z3="4.22989"
                           zFract="0.19036409"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32571"
                           xFract="0.74949171"
                           y3="6.32476"
                           yFract="0.74937915"
                           z3="6.34531"
                           zFract="0.28556751"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33564"
                           xFract="0.75066825"
                           y3="2.09405"
                           yFract="0.24811019"
                           z3="6.35802"
                           zFract="0.28613951"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12225"
                           xFract="0.25145142"
                           y3="2.01841"
                           yFract="0.2391481"
                           z3="6.29952"
                           zFract="0.28350675"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.1931"
                           xFract="0.4968128"
                           y3="6.36048"
                           yFract="0.75361137"
                           z3="4.20224"
                           zFract="0.18911971"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.0308"
                           xFract="-0.00364929"
                           y3="4.19235"
                           yFract="0.49672393"
                           z3="6.33725"
                           zFract="0.28520477"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10709"
                           xFract="0.24965521"
                           y3="-0.00708"
                           yFract="-0.00083886"
                           z3="8.48891"
                           zFract="0.38203915"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13018"
                           xFract="0.252391"
                           y3="-0.02646"
                           yFract="-0.00313507"
                           z3="4.19665"
                           zFract="0.18886814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22406"
                           xFract="0.50048104"
                           y3="6.32641"
                           yFract="0.74957464"
                           z3="8.43503"
                           zFract="0.37961431"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22168"
                           xFract="0.50019905"
                           y3="4.20855"
                           yFract="0.49864336"
                           z3="6.34636"
                           zFract="0.28561476"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32116"
                           xFract="0.74895261"
                           y3="4.22319"
                           yFract="0.50037796"
                           z3="4.24384"
                           zFract="0.1909919"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00404"
                           xFract="-0.00047867"
                           y3="-0.00604"
                           yFract="-0.00071564"
                           z3="6.36204"
                           zFract="0.28632043"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19164"
                           xFract="0.02270616"
                           y3="1.99476"
                           yFract="0.23634597"
                           z3="6.3942"
                           zFract="0.28776778"/>
                     <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="2.14627"
                           xFract="0.25429739"
                           y3="-0.06711"
                           yFract="-0.00795142"
                           z3="6.24127"
                           zFract="0.28088524"/>
                     <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="-0.02613"
                           xFract="-0.00309597"
                           y3="0.00334"
                           yFract="0.00039573"
                           z3="4.16257"
                           zFract="0.18733438"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01389"
                           xFract="-0.00164573"
                           y3="-0.0052"
                           yFract="-0.00061611"
                           z3="8.57433"
                           zFract="0.38588344"/>
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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="0.24918009"
                           y3="2.14942"
                           yFract="0.25467062"
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                           xFract="0.23000474"
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                           yFract="0.27588981"
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                           yFract="0.2500"
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                           zFract="0.28636499"/>
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               </molecule>
               <molecule id="calculation.position.55">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.12465"
                           xFract="0.25173578"
                           y3="2.17114"
                           yFract="0.25724408"
                           z3="10.12358"
                           zFract="0.45560666"/>
                     <atom elementType="Ni"
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                           xFract="0.51127014"
                           y3="2.08455"
                           yFract="0.2469846"
                           z3="8.39326"
                           zFract="0.37773447"/>
                     <atom elementType="Ni"
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                           x3="0.0215"
                           xFract="0.00254739"
                           y3="2.08609"
                           yFract="0.24716706"
                           z3="4.23347"
                           zFract="0.1905252"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34334"
                           xFract="0.75158057"
                           y3="4.21075"
                           yFract="0.49890403"
                           z3="8.43263"
                           zFract="0.3795063"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08792"
                           xFract="0.24738389"
                           y3="6.30355"
                           yFract="0.74686611"
                           z3="6.34085"
                           zFract="0.28536679"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19749"
                           xFract="0.49733294"
                           y3="2.08811"
                           yFract="0.2474064"
                           z3="4.19511"
                           zFract="0.18879883"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33839"
                           xFract="0.75099408"
                           y3="-0.00372"
                           yFract="-0.00044076"
                           z3="4.21454"
                           zFract="0.18967327"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31408"
                           xFract="0.74811374"
                           y3="-0.00004"
                           yFract="-0.00000474"
                           z3="8.39619"
                           zFract="0.37786634"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00557"
                           xFract="-0.00065995"
                           y3="6.33378"
                           yFract="0.75044787"
                           z3="8.36959"
                           zFract="0.37666922"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03676"
                           xFract="-0.00435545"
                           y3="2.10935"
                           yFract="0.24992299"
                           z3="8.45468"
                           zFract="0.38049865"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18536"
                           xFract="0.49589573"
                           y3="-0.03111"
                           yFract="-0.00368602"
                           z3="6.32422"
                           zFract="0.28461836"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11176"
                           xFract="0.25020853"
                           y3="4.22604"
                           yFract="0.50071564"
                           z3="8.39676"
                           zFract="0.37789199"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0060"
                           xFract="0.0007109"
                           y3="6.33872"
                           yFract="0.75103318"
                           z3="4.23211"
                           zFract="0.190464"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.0947"
                           xFract="0.2481872"
                           y3="4.1839"
                           yFract="0.49572275"
                           z3="4.22913"
                           zFract="0.19032988"/>
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                           id="a22"
                           x3="6.32565"
                           xFract="0.7494846"
                           y3="6.32493"
                           yFract="0.74939929"
                           z3="6.34551"
                           zFract="0.28557651"/>
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                           id="a23"
                           x3="6.33621"
                           xFract="0.75073578"
                           y3="2.09398"
                           yFract="0.2481019"
                           z3="6.35882"
                           zFract="0.28617552"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12071"
                           xFract="0.25126896"
                           y3="2.01801"
                           yFract="0.23910071"
                           z3="6.30107"
                           zFract="0.28357651"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19309"
                           xFract="0.49681161"
                           y3="6.36017"
                           yFract="0.75357464"
                           z3="4.20259"
                           zFract="0.18913546"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03142"
                           xFract="-0.00372275"
                           y3="4.19229"
                           yFract="0.49671682"
                           z3="6.33805"
                           zFract="0.28524077"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10719"
                           xFract="0.24966706"
                           y3="-0.00526"
                           yFract="-0.00062322"
                           z3="8.48963"
                           zFract="0.38207156"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12977"
                           xFract="0.25234242"
                           y3="-0.02689"
                           yFract="-0.00318602"
                           z3="4.1967"
                           zFract="0.18887039"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22346"
                           xFract="0.50040995"
                           y3="6.32624"
                           yFract="0.7495545"
                           z3="8.43472"
                           zFract="0.37960036"/>
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                           x3="4.22189"
                           xFract="0.50022393"
                           y3="4.2086"
                           yFract="0.49864929"
                           z3="6.34679"
                           zFract="0.28563411"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="6.32092"
                           xFract="0.74892417"
                           y3="4.22269"
                           yFract="0.50031872"
                           z3="4.24408"
                           zFract="0.1910027"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00049171"
                           y3="-0.00585"
                           yFract="-0.00069313"
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                           zFract="0.28633888"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a37 a74" order="S"/>
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                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
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                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.12061"
                           xFract="0.25125711"
                           y3="2.17668"
                           yFract="0.25790047"
                           z3="10.13164"
                           zFract="0.4559694"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31426"
                           xFract="0.51116825"
                           y3="2.08406"
                           yFract="0.24692654"
                           z3="8.3932"
                           zFract="0.37773177"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02189"
                           xFract="0.0025936"
                           y3="2.08561"
                           yFract="0.24711019"
                           z3="4.23468"
                           zFract="0.19057966"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34254"
                           xFract="0.75148578"
                           y3="4.21103"
                           yFract="0.4989372"
                           z3="8.43268"
                           zFract="0.37950855"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09108"
                           xFract="0.24775829"
                           y3="6.30256"
                           yFract="0.74674882"
                           z3="6.34085"
                           zFract="0.28536679"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19782"
                           xFract="0.49737204"
                           y3="2.08827"
                           yFract="0.24742536"
                           z3="4.19617"
                           zFract="0.18884653"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33803"
                           xFract="0.75095142"
                           y3="-0.00317"
                           yFract="-0.00037559"
                           z3="4.2173"
                           zFract="0.18979748"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31429"
                           xFract="0.74813863"
                           y3="-0.00129"
                           yFract="-0.00015284"
                           z3="8.39651"
                           zFract="0.37788074"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00421"
                           xFract="-0.00049882"
                           y3="6.33314"
                           yFract="0.75037204"
                           z3="8.37067"
                           zFract="0.37671782"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03587"
                           xFract="-0.00425"
                           y3="2.1091"
                           yFract="0.24989336"
                           z3="8.45769"
                           zFract="0.38063411"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18475"
                           xFract="0.49582346"
                           y3="-0.03153"
                           yFract="-0.00373578"
                           z3="6.32481"
                           zFract="0.28464491"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11035"
                           xFract="0.25004147"
                           y3="4.2235"
                           yFract="0.50041469"
                           z3="8.39833"
                           zFract="0.37796265"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0070"
                           xFract="0.00082938"
                           y3="6.33889"
                           yFract="0.75105332"
                           z3="4.2321"
                           zFract="0.19046355"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09472"
                           xFract="0.24818957"
                           y3="4.18358"
                           yFract="0.49568483"
                           z3="4.22726"
                           zFract="0.19024572"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3255"
                           xFract="0.74946682"
                           y3="6.32535"
                           yFract="0.74944905"
                           z3="6.34601"
                           zFract="0.28559901"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3376"
                           xFract="0.75090047"
                           y3="2.09381"
                           yFract="0.24808175"
                           z3="6.36082"
                           zFract="0.28626553"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1169"
                           xFract="0.25081754"
                           y3="2.01703"
                           yFract="0.2389846"
                           z3="6.3049"
                           zFract="0.28374887"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19309"
                           xFract="0.49681161"
                           y3="6.35941"
                           yFract="0.7534846"
                           z3="4.20346"
                           zFract="0.18917462"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03296"
                           xFract="-0.00390521"
                           y3="4.19212"
                           yFract="0.49669668"
                           z3="6.34004"
                           zFract="0.28533033"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10745"
                           xFract="0.24969787"
                           y3="-0.00077"
                           yFract="-0.00009123"
                           z3="8.49142"
                           zFract="0.38215212"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12876"
                           xFract="0.25222275"
                           y3="-0.02796"
                           yFract="-0.0033128"
                           z3="4.19682"
                           zFract="0.18887579"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22198"
                           xFract="0.5002346"
                           y3="6.32582"
                           yFract="0.74950474"
                           z3="8.43396"
                           zFract="0.37956616"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22239"
                           xFract="0.50028318"
                           y3="4.20873"
                           yFract="0.49866469"
                           z3="6.34785"
                           zFract="0.28568182"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32033"
                           xFract="0.74885427"
                           y3="4.22147"
                           yFract="0.50017417"
                           z3="4.24468"
                           zFract="0.1910297"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00443"
                           xFract="-0.00052488"
                           y3="-0.00536"
                           yFract="-0.00063507"
                           z3="6.36345"
                           zFract="0.28638389"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19528"
                           xFract="0.02313744"
                           y3="1.99191"
                           yFract="0.23600829"
                           z3="6.39645"
                           zFract="0.28786904"/>
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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="2.14597"
                           xFract="0.25426185"
                           y3="-0.06625"
                           yFract="-0.00784953"
                           z3="6.24434"
                           zFract="0.2810234"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00320972"
                           y3="0.00348"
                           yFract="0.00041232"
                           z3="4.16417"
                           zFract="0.18740639"/>
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                           xFract="-0.00156161"
                           y3="-0.00675"
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                           z3="8.57436"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24918957"
                           y3="2.14868"
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                           yFract="0.27600948"
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                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.47960782"
                           y3="2.05984"
                           yFract="0.24405687"
                           z3="6.36223"
                           zFract="0.28632898"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.01724"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00418602"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11622"
                           xFract="0.25073697"
                           y3="2.18219"
                           yFract="0.25855332"
                           z3="10.14225"
                           zFract="0.45644689"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31385"
                           xFract="0.51111967"
                           y3="2.08258"
                           yFract="0.24675118"
                           z3="8.39127"
                           zFract="0.37764491"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02152"
                           xFract="0.00254976"
                           y3="2.08592"
                           yFract="0.24714692"
                           z3="4.23464"
                           zFract="0.19057786"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34228"
                           xFract="0.75145498"
                           y3="4.21258"
                           yFract="0.49912085"
                           z3="8.43376"
                           zFract="0.37955716"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08906"
                           xFract="0.24751896"
                           y3="6.30133"
                           yFract="0.74660308"
                           z3="6.34167"
                           zFract="0.28540369"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19715"
                           xFract="0.49729265"
                           y3="2.0877"
                           yFract="0.24735782"
                           z3="4.19845"
                           zFract="0.18894914"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3371"
                           xFract="0.75084123"
                           y3="-0.00333"
                           yFract="-0.00039455"
                           z3="4.21877"
                           zFract="0.18986364"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31325"
                           xFract="0.7480154"
                           y3="-0.00309"
                           yFract="-0.00036611"
                           z3="8.39585"
                           zFract="0.37785104"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00235"
                           xFract="-0.00027844"
                           y3="6.33243"
                           yFract="0.75028791"
                           z3="8.37121"
                           zFract="0.37674212"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0354"
                           xFract="-0.00419431"
                           y3="2.10959"
                           yFract="0.24995142"
                           z3="8.45887"
                           zFract="0.38068722"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.1829"
                           xFract="0.49560427"
                           y3="-0.03054"
                           yFract="-0.00361848"
                           z3="6.3255"
                           zFract="0.28467597"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10881"
                           xFract="0.249859"
                           y3="4.21883"
                           yFract="0.49986137"
                           z3="8.39967"
                           zFract="0.37802295"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00815"
                           xFract="0.00096564"
                           y3="6.33887"
                           yFract="0.75105095"
                           z3="4.23309"
                           zFract="0.1905081"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.0942"
                           xFract="0.24812796"
                           y3="4.18224"
                           yFract="0.49552607"
                           z3="4.22755"
                           zFract="0.19025878"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32559"
                           xFract="0.74947749"
                           y3="6.3257"
                           yFract="0.74949052"
                           z3="6.34801"
                           zFract="0.28568902"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33809"
                           xFract="0.75095853"
                           y3="2.09372"
                           yFract="0.24807109"
                           z3="6.36315"
                           zFract="0.28637039"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11817"
                           xFract="0.25096801"
                           y3="2.01662"
                           yFract="0.23893602"
                           z3="6.30745"
                           zFract="0.28386364"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19393"
                           xFract="0.49691114"
                           y3="6.35933"
                           yFract="0.75347512"
                           z3="4.20461"
                           zFract="0.18922637"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03327"
                           xFract="-0.00394194"
                           y3="4.19204"
                           yFract="0.4966872"
                           z3="6.34254"
                           zFract="0.28544284"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10798"
                           xFract="0.24976066"
                           y3="0.00465"
                           yFract="0.00055095"
                           z3="8.49329"
                           zFract="0.38223627"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12824"
                           xFract="0.25216114"
                           y3="-0.02868"
                           yFract="-0.0033981"
                           z3="4.19794"
                           zFract="0.18892619"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22057"
                           xFract="0.50006754"
                           y3="6.32552"
                           yFract="0.74946919"
                           z3="8.43481"
                           zFract="0.37960441"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2209"
                           xFract="0.50010664"
                           y3="4.2076"
                           yFract="0.49853081"
                           z3="6.34738"
                           zFract="0.28566067"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32011"
                           xFract="0.7488282"
                           y3="4.22027"
                           yFract="0.50003199"
                           z3="4.2463"
                           zFract="0.19110261"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00386"
                           xFract="-0.00045735"
                           y3="-0.00646"
                           yFract="-0.0007654"
                           z3="6.36388"
                           zFract="0.28640324"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19463"
                           xFract="0.02306043"
                           y3="1.99131"
                           yFract="0.2359372"
                           z3="6.39958"
                           zFract="0.2880099"/>
                     <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="2.14568"
                           xFract="0.25422749"
                           y3="-0.06763"
                           yFract="-0.00801303"
                           z3="6.24603"
                           zFract="0.28109946"/>
                     <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="-0.02713"
                           xFract="-0.00321445"
                           y3="0.00253"
                           yFract="0.00029976"
                           z3="4.16209"
                           zFract="0.18731278"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01406"
                           xFract="-0.00166588"
                           y3="-0.00721"
                           yFract="-0.00085427"
                           z3="8.57542"
                           zFract="0.38593249"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24912559"
                           y3="2.14718"
                           yFract="0.25440521"
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                           zFract="0.18417012"/>
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                           xFract="0.22926185"
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                           yFract="0.27638863"
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                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.05794"
                           yFract="0.24383175"
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                           zFract="0.28633258"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               <molecule id="calculation.position.60">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.25064455"
                           y3="2.18309"
                           yFract="0.25865995"
                           z3="10.14294"
                           zFract="0.45647795"/>
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                           xFract="0.51111848"
                           y3="2.08238"
                           yFract="0.24672749"
                           z3="8.3910"
                           zFract="0.37763276"/>
                     <atom elementType="Ni"
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                           x3="0.02146"
                           xFract="0.00254265"
                           y3="2.08596"
                           yFract="0.24715166"
                           z3="4.23462"
                           zFract="0.19057696"/>
                     <atom elementType="Ni"
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                           x3="6.34222"
                           xFract="0.75144787"
                           y3="4.21277"
                           yFract="0.49914336"
                           z3="8.43396"
                           zFract="0.37956616"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08886"
                           xFract="0.24749526"
                           y3="6.30117"
                           yFract="0.74658412"
                           z3="6.34186"
                           zFract="0.28541224"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19704"
                           xFract="0.49727962"
                           y3="2.08758"
                           yFract="0.2473436"
                           z3="4.19875"
                           zFract="0.18896265"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33699"
                           xFract="0.7508282"
                           y3="-0.0034"
                           yFract="-0.00040284"
                           z3="4.21892"
                           zFract="0.18987039"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31309"
                           xFract="0.74799645"
                           y3="-0.00331"
                           yFract="-0.00039218"
                           z3="8.39583"
                           zFract="0.37785014"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0021"
                           xFract="-0.00024882"
                           y3="6.33236"
                           yFract="0.75027962"
                           z3="8.37131"
                           zFract="0.37674662"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03543"
                           xFract="-0.00419787"
                           y3="2.10963"
                           yFract="0.24995616"
                           z3="8.4590"
                           zFract="0.38069307"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18263"
                           xFract="0.49557227"
                           y3="-0.03043"
                           yFract="-0.00360545"
                           z3="6.32562"
                           zFract="0.28468137"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10865"
                           xFract="0.24984005"
                           y3="4.21827"
                           yFract="0.49979502"
                           z3="8.39981"
                           zFract="0.37802925"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00828"
                           xFract="0.00098104"
                           y3="6.33884"
                           yFract="0.75104739"
                           z3="4.23323"
                           zFract="0.1905144"/>
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                           id="a21"
                           x3="2.09411"
                           xFract="0.2481173"
                           y3="4.18205"
                           yFract="0.49550355"
                           z3="4.22765"
                           zFract="0.19026328"/>
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                           id="a22"
                           x3="6.32558"
                           xFract="0.7494763"
                           y3="6.32572"
                           yFract="0.74949289"
                           z3="6.34833"
                           zFract="0.28570342"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33813"
                           xFract="0.75096327"
                           y3="2.09369"
                           yFract="0.24806754"
                           z3="6.36349"
                           zFract="0.28638569"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11834"
                           xFract="0.25098815"
                           y3="2.01657"
                           yFract="0.23893009"
                           z3="6.30773"
                           zFract="0.28387624"/>
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                           id="a25"
                           x3="4.19407"
                           xFract="0.49692773"
                           y3="6.35934"
                           yFract="0.7534763"
                           z3="4.20479"
                           zFract="0.18923447"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03331"
                           xFract="-0.00394668"
                           y3="4.19201"
                           yFract="0.49668365"
                           z3="6.34285"
                           zFract="0.2854568"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10806"
                           xFract="0.24977014"
                           y3="0.00538"
                           yFract="0.00063744"
                           z3="8.49353"
                           zFract="0.38224707"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12819"
                           xFract="0.25215521"
                           y3="-0.02876"
                           yFract="-0.00340758"
                           z3="4.19812"
                           zFract="0.18893429"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22033"
                           xFract="0.5000391"
                           y3="6.32546"
                           yFract="0.74946209"
                           z3="8.43499"
                           zFract="0.37961251"/>
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                           x3="4.22064"
                           xFract="0.50007583"
                           y3="4.20746"
                           yFract="0.49851422"
                           z3="6.34732"
                           zFract="0.28565797"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.32013"
                           xFract="0.74883057"
                           y3="4.22014"
                           yFract="0.50001659"
                           z3="4.24655"
                           zFract="0.19111386"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00044668"
                           y3="-0.0066"
                           yFract="-0.00078199"
                           z3="6.36394"
                           zFract="0.28640594"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
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                     <bond atomRefs2="a41 a72" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11244"
                           xFract="0.2502891"
                           y3="2.18655"
                           yFract="0.25906991"
                           z3="10.14559"
                           zFract="0.45659721"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.3138"
                           xFract="0.51111374"
                           y3="2.08158"
                           yFract="0.2466327"
                           z3="8.38995"
                           zFract="0.37758551"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02123"
                           xFract="0.0025154"
                           y3="2.08611"
                           yFract="0.24716943"
                           z3="4.23453"
                           zFract="0.19057291"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34198"
                           xFract="0.75141943"
                           y3="4.21349"
                           yFract="0.49922867"
                           z3="8.43471"
                           zFract="0.37959991"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08807"
                           xFract="0.24740166"
                           y3="6.30056"
                           yFract="0.74651185"
                           z3="6.34263"
                           zFract="0.28544689"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.1966"
                           xFract="0.49722749"
                           y3="2.08714"
                           yFract="0.24729147"
                           z3="4.19989"
                           zFract="0.18901395"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33659"
                           xFract="0.75078081"
                           y3="-0.00367"
                           yFract="-0.00043483"
                           z3="4.21952"
                           zFract="0.18989739"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31249"
                           xFract="0.74792536"
                           y3="-0.00415"
                           yFract="-0.00049171"
                           z3="8.39575"
                           zFract="0.37784653"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00113"
                           xFract="-0.00013389"
                           y3="6.3321"
                           yFract="0.75024882"
                           z3="8.37171"
                           zFract="0.37676463"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03558"
                           xFract="-0.00421564"
                           y3="2.10979"
                           yFract="0.24997512"
                           z3="8.45951"
                           zFract="0.38071602"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18163"
                           xFract="0.49545379"
                           y3="-0.03002"
                           yFract="-0.00355687"
                           z3="6.32608"
                           zFract="0.28470207"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10804"
                           xFract="0.24976777"
                           y3="4.21611"
                           yFract="0.4995391"
                           z3="8.40034"
                           zFract="0.37805311"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00876"
                           xFract="0.00103791"
                           y3="6.33874"
                           yFract="0.75103555"
                           z3="4.23377"
                           zFract="0.1905387"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09377"
                           xFract="0.24807701"
                           y3="4.18134"
                           yFract="0.49541943"
                           z3="4.22802"
                           zFract="0.19027993"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32555"
                           xFract="0.74947275"
                           y3="6.32579"
                           yFract="0.74950118"
                           z3="6.34954"
                           zFract="0.28575788"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3383"
                           xFract="0.75098341"
                           y3="2.09355"
                           yFract="0.24805095"
                           z3="6.36481"
                           zFract="0.28644509"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11902"
                           xFract="0.25106872"
                           y3="2.01638"
                           yFract="0.23890758"
                           z3="6.30882"
                           zFract="0.28392529"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.1946"
                           xFract="0.49699052"
                           y3="6.35936"
                           yFract="0.75347867"
                           z3="4.20548"
                           zFract="0.18926553"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03348"
                           xFract="-0.00396682"
                           y3="4.1919"
                           yFract="0.49667062"
                           z3="6.34407"
                           zFract="0.2855117"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10836"
                           xFract="0.24980569"
                           y3="0.0082"
                           yFract="0.00097156"
                           z3="8.49446"
                           zFract="0.38228893"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12798"
                           xFract="0.25213033"
                           y3="-0.02907"
                           yFract="-0.00344431"
                           z3="4.19879"
                           zFract="0.18896445"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21942"
                           xFract="0.49993128"
                           y3="6.32523"
                           yFract="0.74943483"
                           z3="8.43566"
                           zFract="0.37964266"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21962"
                           xFract="0.49995498"
                           y3="4.20693"
                           yFract="0.49845142"
                           z3="6.34707"
                           zFract="0.28564671"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3202"
                           xFract="0.74883886"
                           y3="4.21964"
                           yFract="0.49995735"
                           z3="4.24751"
                           zFract="0.19115707"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00341"
                           xFract="-0.00040403"
                           y3="-0.00713"
                           yFract="-0.00084479"
                           z3="6.36417"
                           zFract="0.28641629"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19407"
                           xFract="0.02299408"
                           y3="1.99113"
                           yFract="0.23591588"
                           z3="6.40165"
                           zFract="0.28810306"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.14534"
                           xFract="0.2541872"
                           y3="-0.06895"
                           yFract="-0.00816943"
                           z3="6.24722"
                           zFract="0.28115302"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00321919"
                           y3="0.00188"
                           yFract="0.00022275"
                           z3="4.16054"
                           zFract="0.18724302"/>
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                           xFract="-0.00172393"
                           y3="-0.00753"
                           yFract="-0.00089218"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24908057"
                           y3="2.14598"
                           yFract="0.25426303"
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                           xFract="0.22903555"
                           y3="2.3342"
                           yFract="0.27656398"
                           z3="9.20164"
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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="4.04601"
                           xFract="0.47938507"
                           y3="2.05661"
                           yFract="0.24367417"
                           z3="6.36226"
                           zFract="0.28633033"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74236019"
                           y3="0.01721"
                           yFract="0.0020391"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50596682"
                           y3="0.04889"
                           yFract="0.00579265"
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                           xFract="0.496141"
                           y3="0.03715"
                           yFract="0.00440166"
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                           zFract="0.38088029"/>
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                           xFract="0.7500"
                           y3="2.1100"
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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 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11203"
                           xFract="0.25024052"
                           y3="2.18702"
                           yFract="0.25912559"
                           z3="10.14595"
                           zFract="0.45661341"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.3138"
                           xFract="0.51111374"
                           y3="2.08147"
                           yFract="0.24661967"
                           z3="8.38981"
                           zFract="0.37757921"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0212"
                           xFract="0.00251185"
                           y3="2.08613"
                           yFract="0.2471718"
                           z3="4.23452"
                           zFract="0.19057246"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34195"
                           xFract="0.75141588"
                           y3="4.21359"
                           yFract="0.49924052"
                           z3="8.43481"
                           zFract="0.37960441"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08797"
                           xFract="0.24738981"
                           y3="6.30048"
                           yFract="0.74650237"
                           z3="6.34273"
                           zFract="0.2854514"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19654"
                           xFract="0.49722038"
                           y3="2.08708"
                           yFract="0.24728436"
                           z3="4.20004"
                           zFract="0.1890207"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33654"
                           xFract="0.75077488"
                           y3="-0.0037"
                           yFract="-0.00043839"
                           z3="4.2196"
                           zFract="0.18990099"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31241"
                           xFract="0.74791588"
                           y3="-0.00426"
                           yFract="-0.00050474"
                           z3="8.39574"
                           zFract="0.37784608"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0010"
                           xFract="-0.00011848"
                           y3="6.33206"
                           yFract="0.75024408"
                           z3="8.37177"
                           zFract="0.37676733"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0356"
                           xFract="-0.00421801"
                           y3="2.10981"
                           yFract="0.24997749"
                           z3="8.45958"
                           zFract="0.38071917"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18149"
                           xFract="0.4954372"
                           y3="-0.02997"
                           yFract="-0.00355095"
                           z3="6.32615"
                           zFract="0.28470522"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10796"
                           xFract="0.24975829"
                           y3="4.21581"
                           yFract="0.49950355"
                           z3="8.40041"
                           zFract="0.37805626"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00883"
                           xFract="0.00104621"
                           y3="6.33873"
                           yFract="0.75103436"
                           z3="4.23384"
                           zFract="0.19054185"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09372"
                           xFract="0.24807109"
                           y3="4.18124"
                           yFract="0.49540758"
                           z3="4.22807"
                           zFract="0.19028218"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32554"
                           xFract="0.74947156"
                           y3="6.3258"
                           yFract="0.74950237"
                           z3="6.34971"
                           zFract="0.28576553"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33833"
                           xFract="0.75098697"
                           y3="2.09353"
                           yFract="0.24804858"
                           z3="6.36499"
                           zFract="0.2864532"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11911"
                           xFract="0.25107938"
                           y3="2.01635"
                           yFract="0.23890403"
                           z3="6.30897"
                           zFract="0.28393204"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19467"
                           xFract="0.49699882"
                           y3="6.35936"
                           yFract="0.75347867"
                           z3="4.20558"
                           zFract="0.18927003"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03351"
                           xFract="-0.00397038"
                           y3="4.19188"
                           yFract="0.49666825"
                           z3="6.34423"
                           zFract="0.2855189"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1084"
                           xFract="0.24981043"
                           y3="0.00858"
                           yFract="0.00101659"
                           z3="8.49459"
                           zFract="0.38229478"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12796"
                           xFract="0.25212796"
                           y3="-0.02911"
                           yFract="-0.00344905"
                           z3="4.19889"
                           zFract="0.18896895"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2193"
                           xFract="0.49991706"
                           y3="6.3252"
                           yFract="0.74943128"
                           z3="8.43575"
                           zFract="0.37964671"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21948"
                           xFract="0.49993839"
                           y3="4.20686"
                           yFract="0.49844313"
                           z3="6.34704"
                           zFract="0.28564536"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32021"
                           xFract="0.74884005"
                           y3="4.21958"
                           yFract="0.49995024"
                           z3="4.24764"
                           zFract="0.19116292"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00337"
                           xFract="-0.00039929"
                           y3="-0.0072"
                           yFract="-0.00085308"
                           z3="6.3642"
                           zFract="0.28641764"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19401"
                           xFract="0.02298697"
                           y3="1.99111"
                           yFract="0.23591351"
                           z3="6.40188"
                           zFract="0.28811341"/>
                     <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="2.14531"
                           xFract="0.25418365"
                           y3="-0.06909"
                           yFract="-0.00818602"
                           z3="6.24735"
                           zFract="0.28115887"/>
                     <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="-0.02718"
                           xFract="-0.00322038"
                           y3="0.00181"
                           yFract="0.00021445"
                           z3="4.16037"
                           zFract="0.18723537"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00173104"
                           y3="-0.00756"
                           yFract="-0.00089573"
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                           zFract="0.38597435"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24907583"
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                           yFract="0.25424763"
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                           zFract="0.18415527"/>
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                           yFract="0.27658294"
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                           yFract="0.2500"
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                           y3="2.05647"
                           yFract="0.24365758"
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                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.11221"
                           xFract="0.25026185"
                           y3="2.18682"
                           yFract="0.2591019"
                           z3="10.1458"
                           zFract="0.45660666"/>
                     <atom elementType="Ni"
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                           x3="4.3138"
                           xFract="0.51111374"
                           y3="2.08152"
                           yFract="0.24662559"
                           z3="8.38987"
                           zFract="0.37758191"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02121"
                           xFract="0.00251303"
                           y3="2.08612"
                           yFract="0.24717062"
                           z3="4.23452"
                           zFract="0.19057246"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34197"
                           xFract="0.75141825"
                           y3="4.21355"
                           yFract="0.49923578"
                           z3="8.43477"
                           zFract="0.37960261"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08801"
                           xFract="0.24739455"
                           y3="6.30051"
                           yFract="0.74650592"
                           z3="6.34269"
                           zFract="0.28544959"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19657"
                           xFract="0.49722393"
                           y3="2.08711"
                           yFract="0.24728791"
                           z3="4.19998"
                           zFract="0.189018"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33656"
                           xFract="0.75077725"
                           y3="-0.00369"
                           yFract="-0.0004372"
                           z3="4.21957"
                           zFract="0.18989964"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31244"
                           xFract="0.74791943"
                           y3="-0.00421"
                           yFract="-0.00049882"
                           z3="8.39575"
                           zFract="0.37784653"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00106"
                           xFract="-0.00012559"
                           y3="6.33208"
                           yFract="0.75024645"
                           z3="8.37174"
                           zFract="0.37676598"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03559"
                           xFract="-0.00421682"
                           y3="2.1098"
                           yFract="0.2499763"
                           z3="8.45955"
                           zFract="0.38071782"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18155"
                           xFract="0.49544431"
                           y3="-0.02999"
                           yFract="-0.00355332"
                           z3="6.32612"
                           zFract="0.28470387"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10799"
                           xFract="0.24976185"
                           y3="4.21594"
                           yFract="0.49951896"
                           z3="8.40038"
                           zFract="0.37805491"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0088"
                           xFract="0.00104265"
                           y3="6.33873"
                           yFract="0.75103436"
                           z3="4.23381"
                           zFract="0.1905405"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09374"
                           xFract="0.24807346"
                           y3="4.18128"
                           yFract="0.49541232"
                           z3="4.22804"
                           zFract="0.19028083"/>
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                           id="a22"
                           x3="6.32554"
                           xFract="0.74947156"
                           y3="6.3258"
                           yFract="0.74950237"
                           z3="6.34964"
                           zFract="0.28576238"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33832"
                           xFract="0.75098578"
                           y3="2.09354"
                           yFract="0.24804976"
                           z3="6.36491"
                           zFract="0.28644959"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11907"
                           xFract="0.25107464"
                           y3="2.01637"
                           yFract="0.2389064"
                           z3="6.3089"
                           zFract="0.28392889"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19464"
                           xFract="0.49699526"
                           y3="6.35936"
                           yFract="0.75347867"
                           z3="4.20554"
                           zFract="0.18926823"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.0335"
                           xFract="-0.00396919"
                           y3="4.19189"
                           yFract="0.49666943"
                           z3="6.34416"
                           zFract="0.28551575"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10838"
                           xFract="0.24980806"
                           y3="0.00842"
                           yFract="0.00099763"
                           z3="8.49454"
                           zFract="0.38229253"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12797"
                           xFract="0.25212915"
                           y3="-0.02909"
                           yFract="-0.00344668"
                           z3="4.19885"
                           zFract="0.18896715"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21935"
                           xFract="0.49992299"
                           y3="6.32521"
                           yFract="0.74943246"
                           z3="8.43571"
                           zFract="0.37964491"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21954"
                           xFract="0.4999455"
                           y3="4.20689"
                           yFract="0.49844668"
                           z3="6.34706"
                           zFract="0.28564626"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32021"
                           xFract="0.74884005"
                           y3="4.21961"
                           yFract="0.49995379"
                           z3="4.24758"
                           zFract="0.19116022"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
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                           xFract="-0.00040166"
                           y3="-0.00717"
                           yFract="-0.00084953"
                           z3="6.36419"
                           zFract="0.28641719"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
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                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11068"
                           xFract="0.25008057"
                           y3="2.18855"
                           yFract="0.25930687"
                           z3="10.14823"
                           zFract="0.45671602"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31423"
                           xFract="0.51116469"
                           y3="2.08114"
                           yFract="0.24658057"
                           z3="8.38968"
                           zFract="0.37757336"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02105"
                           xFract="0.00249408"
                           y3="2.08604"
                           yFract="0.24716114"
                           z3="4.23452"
                           zFract="0.19057246"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34136"
                           xFract="0.75134597"
                           y3="4.21348"
                           yFract="0.49922749"
                           z3="8.4355"
                           zFract="0.37963546"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.0892"
                           xFract="0.24753555"
                           y3="6.30038"
                           yFract="0.74649052"
                           z3="6.34374"
                           zFract="0.28549685"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19634"
                           xFract="0.49719668"
                           y3="2.08663"
                           yFract="0.24723104"
                           z3="4.2001"
                           zFract="0.1890234"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33659"
                           xFract="0.75078081"
                           y3="-0.0043"
                           yFract="-0.00050948"
                           z3="4.21959"
                           zFract="0.18990054"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31214"
                           xFract="0.74788389"
                           y3="-0.00435"
                           yFract="-0.0005154"
                           z3="8.39672"
                           zFract="0.37789019"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00065"
                           xFract="-0.00007701"
                           y3="6.33225"
                           yFract="0.75026659"
                           z3="8.37239"
                           zFract="0.37679523"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03649"
                           xFract="-0.00432346"
                           y3="2.10949"
                           yFract="0.24993957"
                           z3="8.4600"
                           zFract="0.38073807"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18125"
                           xFract="0.49540877"
                           y3="-0.03057"
                           yFract="-0.00362204"
                           z3="6.32656"
                           zFract="0.28472367"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10822"
                           xFract="0.2497891"
                           y3="4.21569"
                           yFract="0.49948934"
                           z3="8.40035"
                           zFract="0.37805356"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00868"
                           xFract="0.00102844"
                           y3="6.33842"
                           yFract="0.75099763"
                           z3="4.23395"
                           zFract="0.1905468"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09363"
                           xFract="0.24806043"
                           y3="4.18123"
                           yFract="0.4954064"
                           z3="4.22847"
                           zFract="0.19030018"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32518"
                           xFract="0.74942891"
                           y3="6.32555"
                           yFract="0.74947275"
                           z3="6.35043"
                           zFract="0.28579793"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33827"
                           xFract="0.75097986"
                           y3="2.09322"
                           yFract="0.24801185"
                           z3="6.36571"
                           zFract="0.2864856"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11847"
                           xFract="0.25100355"
                           y3="2.01625"
                           yFract="0.23889218"
                           z3="6.30894"
                           zFract="0.28393069"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19508"
                           xFract="0.49704739"
                           y3="6.3595"
                           yFract="0.75349526"
                           z3="4.20603"
                           zFract="0.18929028"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03383"
                           xFract="-0.00400829"
                           y3="4.19166"
                           yFract="0.49664218"
                           z3="6.34439"
                           zFract="0.2855261"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10853"
                           xFract="0.24982583"
                           y3="0.00967"
                           yFract="0.00114573"
                           z3="8.49484"
                           zFract="0.38230603"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12805"
                           xFract="0.25213863"
                           y3="-0.02924"
                           yFract="-0.00346445"
                           z3="4.19929"
                           zFract="0.18898695"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21842"
                           xFract="0.4998128"
                           y3="6.32492"
                           yFract="0.7493981"
                           z3="8.43637"
                           zFract="0.37967462"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21872"
                           xFract="0.49984834"
                           y3="4.2071"
                           yFract="0.49847156"
                           z3="6.34715"
                           zFract="0.28565032"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32062"
                           xFract="0.74888863"
                           y3="4.21978"
                           yFract="0.49997393"
                           z3="4.24818"
                           zFract="0.19118722"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00323"
                           xFract="-0.0003827"
                           y3="-0.00707"
                           yFract="-0.00083768"
                           z3="6.36444"
                           zFract="0.28642844"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19417"
                           xFract="0.02300592"
                           y3="1.99128"
                           yFract="0.23593365"
                           z3="6.40219"
                           zFract="0.28812736"/>
                     <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="2.14492"
                           xFract="0.25413744"
                           y3="-0.07019"
                           yFract="-0.00831635"
                           z3="6.24809"
                           zFract="0.28119217"/>
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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="-0.0032346"
                           y3="0.00175"
                           yFract="0.00020735"
                           z3="4.16013"
                           zFract="0.18722457"/>
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                           xFract="-0.00169905"
                           y3="-0.00778"
                           yFract="-0.0009218"
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                           zFract="0.3859883"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24906398"
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                           yFract="0.25414218"
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                           xFract="0.22882227"
                           y3="2.33488"
                           yFract="0.27664455"
                           z3="9.20461"
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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="4.04599"
                           xFract="0.4793827"
                           y3="2.05612"
                           yFract="0.24361611"
                           z3="6.36191"
                           zFract="0.28631458"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74230569"
                           y3="0.01701"
                           yFract="0.0020154"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.00577251"
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                           xFract="0.49611256"
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                           yFract="0.00445498"
                           z3="8.46392"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <atom elementType="O"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.10381"
                           xFract="0.24926659"
                           y3="2.19634"
                           yFract="0.26022986"
                           z3="10.15916"
                           zFract="0.45720792"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31616"
                           xFract="0.51139336"
                           y3="2.07944"
                           yFract="0.24637915"
                           z3="8.38885"
                           zFract="0.377536"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02031"
                           xFract="0.0024064"
                           y3="2.08567"
                           yFract="0.2471173"
                           z3="4.23448"
                           zFract="0.19057066"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33865"
                           xFract="0.75102488"
                           y3="4.21314"
                           yFract="0.4991872"
                           z3="8.43878"
                           zFract="0.37978308"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09452"
                           xFract="0.24816588"
                           y3="6.29976"
                           yFract="0.74641706"
                           z3="6.34846"
                           zFract="0.28570927"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19534"
                           xFract="0.4970782"
                           y3="2.08451"
                           yFract="0.24697986"
                           z3="4.20067"
                           zFract="0.18904905"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33671"
                           xFract="0.75079502"
                           y3="-0.00703"
                           yFract="-0.00083294"
                           z3="4.2197"
                           zFract="0.18990549"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31077"
                           xFract="0.74772156"
                           y3="-0.00494"
                           yFract="-0.00058531"
                           z3="8.40109"
                           zFract="0.37808686"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00118"
                           xFract="0.00013981"
                           y3="6.33305"
                           yFract="0.75036137"
                           z3="8.37529"
                           zFract="0.37692574"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0405"
                           xFract="-0.00479858"
                           y3="2.10807"
                           yFract="0.24977133"
                           z3="8.46201"
                           zFract="0.38082853"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17987"
                           xFract="0.49524526"
                           y3="-0.03318"
                           yFract="-0.00393128"
                           z3="6.32856"
                           zFract="0.28481368"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10923"
                           xFract="0.24990877"
                           y3="4.21455"
                           yFract="0.49935427"
                           z3="8.40023"
                           zFract="0.37804815"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00817"
                           xFract="0.00096801"
                           y3="6.33701"
                           yFract="0.75083057"
                           z3="4.23461"
                           zFract="0.19057651"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09314"
                           xFract="0.24800237"
                           y3="4.18096"
                           yFract="0.49537441"
                           z3="4.23038"
                           zFract="0.19038614"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32353"
                           xFract="0.74923341"
                           y3="6.32442"
                           yFract="0.74933886"
                           z3="6.35399"
                           zFract="0.28595815"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33805"
                           xFract="0.75095379"
                           y3="2.09177"
                           yFract="0.24784005"
                           z3="6.36929"
                           zFract="0.28664671"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11576"
                           xFract="0.25068246"
                           y3="2.01575"
                           yFract="0.23883294"
                           z3="6.30912"
                           zFract="0.28393879"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19708"
                           xFract="0.49728436"
                           y3="6.36011"
                           yFract="0.75356754"
                           z3="4.20823"
                           zFract="0.18938929"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03534"
                           xFract="-0.0041872"
                           y3="4.19065"
                           yFract="0.49652251"
                           z3="6.34545"
                           zFract="0.28557381"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10918"
                           xFract="0.24990284"
                           y3="0.01534"
                           yFract="0.00181754"
                           z3="8.49619"
                           zFract="0.38236679"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12845"
                           xFract="0.25218602"
                           y3="-0.02991"
                           yFract="-0.00354384"
                           z3="4.2013"
                           zFract="0.18907741"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21421"
                           xFract="0.49931398"
                           y3="6.32358"
                           yFract="0.74923934"
                           z3="8.43931"
                           zFract="0.37980693"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21504"
                           xFract="0.49941232"
                           y3="4.20804"
                           yFract="0.49858294"
                           z3="6.3476"
                           zFract="0.28567057"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32246"
                           xFract="0.74910664"
                           y3="4.22058"
                           yFract="0.50006872"
                           z3="4.25086"
                           zFract="0.19130783"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00255"
                           xFract="-0.00030213"
                           y3="-0.00664"
                           yFract="-0.00078673"
                           z3="6.36559"
                           zFract="0.2864802"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19478"
                           xFract="0.0230782"
                           y3="1.99198"
                           yFract="0.23601659"
                           z3="6.40405"
                           zFract="0.28821107"/>
                     <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="2.1431"
                           xFract="0.2539218"
                           y3="-0.07538"
                           yFract="-0.00893128"
                           z3="6.25164"
                           zFract="0.28135194"/>
                     <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="-0.02784"
                           xFract="-0.00329858"
                           y3="0.00135"
                           yFract="0.00015995"
                           z3="4.15873"
                           zFract="0.18716157"/>
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                           id="a48"
                           x3="-0.01327"
                           xFract="-0.00157227"
                           y3="-0.00884"
                           yFract="-0.00104739"
                           z3="8.57823"
                           zFract="0.38605896"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25363981"
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                           yFract="0.27695972"
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                           zFract="0.41475608"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.24339692"
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                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               </molecule>
               <molecule id="calculation.position.70">
                  <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="2.10607"
                           xFract="0.24953436"
                           y3="2.19379"
                           yFract="0.25992773"
                           z3="10.15558"
                           zFract="0.4570468"/>
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                           x3="4.31553"
                           xFract="0.51131872"
                           y3="2.0800"
                           yFract="0.2464455"
                           z3="8.38912"
                           zFract="0.37754815"/>
                     <atom elementType="Ni"
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                           x3="0.02055"
                           xFract="0.00243483"
                           y3="2.08579"
                           yFract="0.24713152"
                           z3="4.23449"
                           zFract="0.19057111"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33954"
                           xFract="0.75113033"
                           y3="4.21325"
                           yFract="0.49920024"
                           z3="8.4377"
                           zFract="0.37973447"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09278"
                           xFract="0.24795972"
                           y3="6.29996"
                           yFract="0.74644076"
                           z3="6.34691"
                           zFract="0.28563951"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19567"
                           xFract="0.4971173"
                           y3="2.08521"
                           yFract="0.2470628"
                           z3="4.20048"
                           zFract="0.1890405"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33667"
                           xFract="0.75079028"
                           y3="-0.00614"
                           yFract="-0.00072749"
                           z3="4.21967"
                           zFract="0.18990414"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31122"
                           xFract="0.74777488"
                           y3="-0.00474"
                           yFract="-0.00056161"
                           z3="8.39965"
                           zFract="0.37802205"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00058"
                           xFract="0.00006872"
                           y3="6.33279"
                           yFract="0.75033057"
                           z3="8.37434"
                           zFract="0.37688299"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03919"
                           xFract="-0.00464336"
                           y3="2.10854"
                           yFract="0.24982701"
                           z3="8.46135"
                           zFract="0.38079883"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18032"
                           xFract="0.49529858"
                           y3="-0.03232"
                           yFract="-0.00382938"
                           z3="6.3279"
                           zFract="0.28478398"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1089"
                           xFract="0.24986967"
                           y3="4.21492"
                           yFract="0.4993981"
                           z3="8.40027"
                           zFract="0.37804995"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00834"
                           xFract="0.00098815"
                           y3="6.33747"
                           yFract="0.75088507"
                           z3="4.2344"
                           zFract="0.19056706"/>
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                           id="a21"
                           x3="2.0933"
                           xFract="0.24802133"
                           y3="4.18105"
                           yFract="0.49538507"
                           z3="4.22975"
                           zFract="0.19035779"/>
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                           id="a22"
                           x3="6.32407"
                           xFract="0.74929739"
                           y3="6.32479"
                           yFract="0.7493827"
                           z3="6.35282"
                           zFract="0.28590549"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33813"
                           xFract="0.75096327"
                           y3="2.09224"
                           yFract="0.24789573"
                           z3="6.36812"
                           zFract="0.28659406"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11665"
                           xFract="0.25078791"
                           y3="2.01591"
                           yFract="0.2388519"
                           z3="6.30907"
                           zFract="0.28393654"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19643"
                           xFract="0.49720735"
                           y3="6.35991"
                           yFract="0.75354384"
                           z3="4.20751"
                           zFract="0.18935689"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03484"
                           xFract="-0.00412796"
                           y3="4.19098"
                           yFract="0.49656161"
                           z3="6.3451"
                           zFract="0.28555806"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10897"
                           xFract="0.24987796"
                           y3="0.01348"
                           yFract="0.00159716"
                           z3="8.49574"
                           zFract="0.38234653"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12832"
                           xFract="0.25217062"
                           y3="-0.02969"
                           yFract="-0.00351777"
                           z3="4.20064"
                           zFract="0.1890477"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="4.21559"
                           xFract="0.49947749"
                           y3="6.32402"
                           yFract="0.74929147"
                           z3="8.43835"
                           zFract="0.37976373"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21625"
                           xFract="0.49955569"
                           y3="4.20773"
                           yFract="0.49854621"
                           z3="6.34746"
                           zFract="0.28566427"/>
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                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32185"
                           xFract="0.74903436"
                           y3="4.22032"
                           yFract="0.50003791"
                           z3="4.24998"
                           zFract="0.19126823"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="-0.00278"
                           xFract="-0.00032938"
                           y3="-0.00678"
                           yFract="-0.00080332"
                           z3="6.36522"
                           zFract="0.28646355"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
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                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
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                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <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="2.10362"
                           xFract="0.24924408"
                           y3="2.19654"
                           yFract="0.26025355"
                           z3="10.16256"
                           zFract="0.45736094"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31559"
                           xFract="0.51132583"
                           y3="2.0796"
                           yFract="0.2463981"
                           z3="8.38912"
                           zFract="0.37754815"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02005"
                           xFract="0.00237559"
                           y3="2.08521"
                           yFract="0.2470628"
                           z3="4.23452"
                           zFract="0.19057246"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33843"
                           xFract="0.75099882"
                           y3="4.21282"
                           yFract="0.49914929"
                           z3="8.43901"
                           zFract="0.37979343"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09169"
                           xFract="0.24783057"
                           y3="6.29967"
                           yFract="0.7464064"
                           z3="6.34779"
                           zFract="0.28567912"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19569"
                           xFract="0.49711967"
                           y3="2.08461"
                           yFract="0.24699171"
                           z3="4.2002"
                           zFract="0.1890279"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33718"
                           xFract="0.75085071"
                           y3="-0.00682"
                           yFract="-0.00080806"
                           z3="4.21958"
                           zFract="0.18990009"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31065"
                           xFract="0.74770735"
                           y3="-0.00511"
                           yFract="-0.00060545"
                           z3="8.4018"
                           zFract="0.37811881"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00109"
                           xFract="0.00012915"
                           y3="6.33294"
                           yFract="0.75034834"
                           z3="8.37556"
                           zFract="0.37693789"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04051"
                           xFract="-0.00479976"
                           y3="2.10816"
                           yFract="0.24978199"
                           z3="8.46306"
                           zFract="0.38087579"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18036"
                           xFract="0.49530332"
                           y3="-0.03309"
                           yFract="-0.00392062"
                           z3="6.32893"
                           zFract="0.28483033"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10918"
                           xFract="0.24990284"
                           y3="4.21386"
                           yFract="0.49927251"
                           z3="8.40071"
                           zFract="0.37806976"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00839"
                           xFract="0.00099408"
                           y3="6.33712"
                           yFract="0.7508436"
                           z3="4.23484"
                           zFract="0.19058686"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09333"
                           xFract="0.24802488"
                           y3="4.18107"
                           yFract="0.49538744"
                           z3="4.23023"
                           zFract="0.19037939"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32352"
                           xFract="0.74923223"
                           y3="6.32418"
                           yFract="0.74931043"
                           z3="6.35444"
                           zFract="0.2859784"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33746"
                           xFract="0.75088389"
                           y3="2.09152"
                           yFract="0.24781043"
                           z3="6.36854"
                           zFract="0.28661296"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11658"
                           xFract="0.25077962"
                           y3="2.01567"
                           yFract="0.23882346"
                           z3="6.30888"
                           zFract="0.28392799"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19692"
                           xFract="0.4972654"
                           y3="6.3600"
                           yFract="0.7535545"
                           z3="4.20815"
                           zFract="0.18938569"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.0357"
                           xFract="-0.00422986"
                           y3="4.19078"
                           yFract="0.49653791"
                           z3="6.34553"
                           zFract="0.28557741"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10917"
                           xFract="0.24990166"
                           y3="0.01603"
                           yFract="0.00189929"
                           z3="8.49607"
                           zFract="0.38236139"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12846"
                           xFract="0.2521872"
                           y3="-0.03039"
                           yFract="-0.00360071"
                           z3="4.20134"
                           zFract="0.18907921"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21415"
                           xFract="0.49930687"
                           y3="6.32343"
                           yFract="0.74922156"
                           z3="8.44054"
                           zFract="0.37986229"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21516"
                           xFract="0.49942654"
                           y3="4.20761"
                           yFract="0.49853199"
                           z3="6.34786"
                           zFract="0.28568227"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32232"
                           xFract="0.74909005"
                           y3="4.22051"
                           yFract="0.50006043"
                           z3="4.25081"
                           zFract="0.19130558"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00301"
                           xFract="-0.00035664"
                           y3="-0.00713"
                           yFract="-0.00084479"
                           z3="6.36571"
                           zFract="0.2864856"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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"
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                           x3="0.19434"
                           xFract="0.02302607"
                           y3="1.99217"
                           yFract="0.2360391"
                           z3="6.40346"
                           zFract="0.28818452"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.14326"
                           xFract="0.25394076"
                           y3="-0.07623"
                           yFract="-0.00903199"
                           z3="6.25285"
                           zFract="0.28140639"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.00166"
                           yFract="0.00019668"
                           z3="4.15957"
                           zFract="0.18719937"/>
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                           y3="-0.00897"
                           yFract="-0.0010628"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.14064"
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                           xFract="0.22768246"
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                           yFract="0.27701303"
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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="0.47932583"
                           y3="2.05431"
                           yFract="0.24340166"
                           z3="6.36026"
                           zFract="0.28624032"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.01569"
                           yFract="0.001859"
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                           zFract="0.28560486"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50609242"
                           y3="0.04764"
                           yFract="0.00564455"
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                           xFract="0.49594431"
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                           yFract="0.00461374"
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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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                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.10326"
                           xFract="0.24920142"
                           y3="2.19686"
                           yFract="0.26029147"
                           z3="10.16227"
                           zFract="0.45734788"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31548"
                           xFract="0.5113128"
                           y3="2.07959"
                           yFract="0.24639692"
                           z3="8.38915"
                           zFract="0.3775495"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01999"
                           xFract="0.00236848"
                           y3="2.08513"
                           yFract="0.24705332"
                           z3="4.23453"
                           zFract="0.19057291"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33837"
                           xFract="0.75099171"
                           y3="4.21276"
                           yFract="0.49914218"
                           z3="8.43908"
                           zFract="0.37979658"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09133"
                           xFract="0.24778791"
                           y3="6.29962"
                           yFract="0.74640047"
                           z3="6.34773"
                           zFract="0.28567642"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19576"
                           xFract="0.49712796"
                           y3="2.08461"
                           yFract="0.24699171"
                           z3="4.20013"
                           zFract="0.18902475"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33724"
                           xFract="0.75085782"
                           y3="-0.00681"
                           yFract="-0.00080687"
                           z3="4.21956"
                           zFract="0.18989919"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31061"
                           xFract="0.74770261"
                           y3="-0.00516"
                           yFract="-0.00061137"
                           z3="8.40194"
                           zFract="0.37812511"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0011"
                           xFract="0.00013033"
                           y3="6.3329"
                           yFract="0.7503436"
                           z3="8.37565"
                           zFract="0.37694194"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04056"
                           xFract="-0.00480569"
                           y3="2.10818"
                           yFract="0.24978436"
                           z3="8.46326"
                           zFract="0.38088479"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18043"
                           xFract="0.49531161"
                           y3="-0.03311"
                           yFract="-0.00392299"
                           z3="6.32902"
                           zFract="0.28483438"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10915"
                           xFract="0.24989929"
                           y3="4.2137"
                           yFract="0.49925355"
                           z3="8.40081"
                           zFract="0.37807426"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00842"
                           xFract="0.00099763"
                           y3="6.33713"
                           yFract="0.75084479"
                           z3="4.2349"
                           zFract="0.19058956"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09337"
                           xFract="0.24802962"
                           y3="4.18108"
                           yFract="0.49538863"
                           z3="4.23023"
                           zFract="0.19037939"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32349"
                           xFract="0.74922867"
                           y3="6.32412"
                           yFract="0.74930332"
                           z3="6.35456"
                           zFract="0.2859838"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33735"
                           xFract="0.75087085"
                           y3="2.09146"
                           yFract="0.24780332"
                           z3="6.36843"
                           zFract="0.28660801"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11668"
                           xFract="0.25079147"
                           y3="2.01564"
                           yFract="0.23881991"
                           z3="6.30886"
                           zFract="0.28392709"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19691"
                           xFract="0.49726422"
                           y3="6.35998"
                           yFract="0.75355213"
                           z3="4.20817"
                           zFract="0.18938659"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03579"
                           xFract="-0.00424052"
                           y3="4.19078"
                           yFract="0.49653791"
                           z3="6.34558"
                           zFract="0.28557966"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10918"
                           xFract="0.24990284"
                           y3="0.01625"
                           yFract="0.00192536"
                           z3="8.49606"
                           zFract="0.38236094"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12847"
                           xFract="0.25218839"
                           y3="-0.0305"
                           yFract="-0.00361374"
                           z3="4.20139"
                           zFract="0.18908146"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21409"
                           xFract="0.49929976"
                           y3="6.32338"
                           yFract="0.74921564"
                           z3="8.44079"
                           zFract="0.37987354"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21516"
                           xFract="0.49942654"
                           y3="4.20754"
                           yFract="0.4985237"
                           z3="6.3479"
                           zFract="0.28568407"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32228"
                           xFract="0.74908531"
                           y3="4.2205"
                           yFract="0.50005924"
                           z3="4.25083"
                           zFract="0.19130648"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00309"
                           xFract="-0.00036611"
                           y3="-0.00721"
                           yFract="-0.00085427"
                           z3="6.36576"
                           zFract="0.28648785"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19427"
                           xFract="0.02301777"
                           y3="1.9922"
                           yFract="0.23604265"
                           z3="6.40339"
                           zFract="0.28818137"/>
                     <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="2.14326"
                           xFract="0.25394076"
                           y3="-0.07644"
                           yFract="-0.00905687"
                           z3="6.25312"
                           zFract="0.28141854"/>
                     <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="-0.02792"
                           xFract="-0.00330806"
                           y3="0.00168"
                           yFract="0.00019905"
                           z3="4.15972"
                           zFract="0.18720612"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01312"
                           xFract="-0.0015545"
                           y3="-0.0090"
                           yFract="-0.00106635"
                           z3="8.57822"
                           zFract="0.38605851"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24899052"
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                           yFract="0.25362085"
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                           xFract="0.22765284"
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                           yFract="0.2500"
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                           y3="2.05427"
                           yFract="0.24339692"
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                           y3="0.0000"
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                     <bond atomRefs2="a40 a59" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               </molecule>
               <molecule id="calculation.position.75">
                  <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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                           xFract="0.24890877"
                           y3="2.19939"
                           yFract="0.26059123"
                           z3="10.16538"
                           zFract="0.45748785"/>
                     <atom elementType="Ni"
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                           xFract="0.51128081"
                           y3="2.07936"
                           yFract="0.24636967"
                           z3="8.38923"
                           zFract="0.37755311"/>
                     <atom elementType="Ni"
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                           x3="0.01954"
                           xFract="0.00231517"
                           y3="2.08458"
                           yFract="0.24698815"
                           z3="4.23458"
                           zFract="0.19057516"/>
                     <atom elementType="Ni"
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                           x3="6.33756"
                           xFract="0.75089573"
                           y3="4.21234"
                           yFract="0.49909242"
                           z3="8.44006"
                           zFract="0.37984068"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08966"
                           xFract="0.24759005"
                           y3="6.2993"
                           yFract="0.74636256"
                           z3="6.34807"
                           zFract="0.28569172"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19596"
                           xFract="0.49715166"
                           y3="2.08428"
                           yFract="0.24695261"
                           z3="4.19975"
                           zFract="0.18900765"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33771"
                           xFract="0.75091351"
                           y3="-0.00715"
                           yFract="-0.00084716"
                           z3="4.21947"
                           zFract="0.18989514"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31018"
                           xFract="0.74765166"
                           y3="-0.00551"
                           yFract="-0.00065284"
                           z3="8.40358"
                           zFract="0.37819892"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00141"
                           xFract="0.00016706"
                           y3="6.33287"
                           yFract="0.75034005"
                           z3="8.37663"
                           zFract="0.37698605"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04145"
                           xFract="-0.00491114"
                           y3="2.10803"
                           yFract="0.24976659"
                           z3="8.46484"
                           zFract="0.3809559"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18067"
                           xFract="0.49534005"
                           y3="-0.03362"
                           yFract="-0.00398341"
                           z3="6.32985"
                           zFract="0.28487174"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10922"
                           xFract="0.24990758"
                           y3="4.21263"
                           yFract="0.49912678"
                           z3="8.40135"
                           zFract="0.37809856"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00852"
                           xFract="0.00100948"
                           y3="6.33698"
                           yFract="0.75082701"
                           z3="4.23531"
                           zFract="0.19060801"/>
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                           id="a21"
                           x3="2.09351"
                           xFract="0.24804621"
                           y3="4.1811"
                           yFract="0.495391"
                           z3="4.23048"
                           zFract="0.19039064"/>
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                           id="a22"
                           x3="6.32308"
                           xFract="0.74918009"
                           y3="6.32361"
                           yFract="0.74924289"
                           z3="6.35584"
                           zFract="0.2860414"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33661"
                           xFract="0.75078318"
                           y3="2.09088"
                           yFract="0.2477346"
                           z3="6.36833"
                           zFract="0.28660351"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11696"
                           xFract="0.25082464"
                           y3="2.01541"
                           yFract="0.23879265"
                           z3="6.30869"
                           zFract="0.28391944"/>
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                           id="a25"
                           x3="4.19716"
                           xFract="0.49729384"
                           y3="6.35998"
                           yFract="0.75355213"
                           z3="4.20857"
                           zFract="0.18940459"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03652"
                           xFract="-0.00432701"
                           y3="4.19068"
                           yFract="0.49652607"
                           z3="6.34599"
                           zFract="0.28559811"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1093"
                           xFract="0.24991706"
                           y3="0.01837"
                           yFract="0.00217654"
                           z3="8.49623"
                           zFract="0.38236859"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12859"
                           xFract="0.25220261"
                           y3="-0.03124"
                           yFract="-0.00370142"
                           z3="4.20193"
                           zFract="0.18910576"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21311"
                           xFract="0.49918365"
                           y3="6.3229"
                           yFract="0.74915877"
                           z3="8.44281"
                           zFract="0.37996445"/>
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                           x3="4.21454"
                           xFract="0.49935308"
                           y3="4.20725"
                           yFract="0.49848934"
                           z3="6.34825"
                           zFract="0.28569982"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32244"
                           xFract="0.74910427"
                           y3="4.22058"
                           yFract="0.50006872"
                           z3="4.25136"
                           zFract="0.19133033"/>
                     <atom elementType="Zn"
                           id="a37"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="-0.00348"
                           xFract="-0.00041232"
                           y3="-0.00762"
                           yFract="-0.00090284"
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                           zFract="0.28650675"/>
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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="a40"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
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                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
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                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
                     <atom elementType="H"
                           id="a1"
                           x3="2.0969"
                           xFract="0.24844787"
                           y3="2.20336"
                           yFract="0.26106161"
                           z3="10.17027"
                           zFract="0.45770792"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31477"
                           xFract="0.51122867"
                           y3="2.07898"
                           yFract="0.24632464"
                           z3="8.38935"
                           zFract="0.37755851"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01882"
                           xFract="0.00222986"
                           y3="2.08371"
                           yFract="0.24688507"
                           z3="4.23467"
                           zFract="0.19057921"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3363"
                           xFract="0.75074645"
                           y3="4.21167"
                           yFract="0.49901303"
                           z3="8.44159"
                           zFract="0.37990954"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08702"
                           xFract="0.24727725"
                           y3="6.29879"
                           yFract="0.74630213"
                           z3="6.34861"
                           zFract="0.28571602"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19627"
                           xFract="0.49718839"
                           y3="2.08375"
                           yFract="0.24688981"
                           z3="4.19916"
                           zFract="0.1889811"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33845"
                           xFract="0.75100118"
                           y3="-0.00769"
                           yFract="-0.00091114"
                           z3="4.21933"
                           zFract="0.18988884"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30949"
                           xFract="0.74756991"
                           y3="-0.00607"
                           yFract="-0.00071919"
                           z3="8.40616"
                           zFract="0.37831503"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0019"
                           xFract="0.00022512"
                           y3="6.33283"
                           yFract="0.75033531"
                           z3="8.37817"
                           zFract="0.37705536"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04284"
                           xFract="-0.00507583"
                           y3="2.1078"
                           yFract="0.24973934"
                           z3="8.46731"
                           zFract="0.38106706"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18104"
                           xFract="0.49538389"
                           y3="-0.03442"
                           yFract="-0.0040782"
                           z3="6.33116"
                           zFract="0.28493069"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10933"
                           xFract="0.24992062"
                           y3="4.21096"
                           yFract="0.49892891"
                           z3="8.40219"
                           zFract="0.37813636"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00869"
                           xFract="0.00102962"
                           y3="6.33674"
                           yFract="0.75079858"
                           z3="4.23596"
                           zFract="0.19063726"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09373"
                           xFract="0.24807227"
                           y3="4.18115"
                           yFract="0.49539692"
                           z3="4.23088"
                           zFract="0.19040864"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32244"
                           xFract="0.74910427"
                           y3="6.3228"
                           yFract="0.74914692"
                           z3="6.35786"
                           zFract="0.28613231"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33547"
                           xFract="0.7506481"
                           y3="2.08998"
                           yFract="0.24762796"
                           z3="6.36819"
                           zFract="0.28659721"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11739"
                           xFract="0.25087559"
                           y3="2.01506"
                           yFract="0.23875118"
                           z3="6.30841"
                           zFract="0.28390684"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19755"
                           xFract="0.49734005"
                           y3="6.35997"
                           yFract="0.75355095"
                           z3="4.2092"
                           zFract="0.18943294"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03768"
                           xFract="-0.00446445"
                           y3="4.19051"
                           yFract="0.49650592"
                           z3="6.34663"
                           zFract="0.28562691"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1095"
                           xFract="0.24994076"
                           y3="0.0217"
                           yFract="0.00257109"
                           z3="8.49648"
                           zFract="0.38237984"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12877"
                           xFract="0.25222393"
                           y3="-0.03239"
                           yFract="-0.00383768"
                           z3="4.20279"
                           zFract="0.18914446"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21157"
                           xFract="0.49900118"
                           y3="6.32214"
                           yFract="0.74906872"
                           z3="8.44598"
                           zFract="0.38010711"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21356"
                           xFract="0.49923697"
                           y3="4.20679"
                           yFract="0.49843483"
                           z3="6.3488"
                           zFract="0.28572457"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32269"
                           xFract="0.74913389"
                           y3="4.2207"
                           yFract="0.50008294"
                           z3="4.2522"
                           zFract="0.19136814"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00408"
                           xFract="-0.00048341"
                           y3="-0.00827"
                           yFract="-0.00097986"
                           z3="6.36684"
                           zFract="0.28653645"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19336"
                           xFract="0.02290995"
                           y3="1.99302"
                           yFract="0.23613981"
                           z3="6.40289"
                           zFract="0.28815887"/>
                     <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="2.14267"
                           xFract="0.25387085"
                           y3="-0.08183"
                           yFract="-0.0096955"
                           z3="6.25865"
                           zFract="0.28166742"/>
                     <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="-0.00335545"
                           y3="0.0021"
                           yFract="0.00024882"
                           z3="4.16142"
                           zFract="0.18728263"/>
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                           xFract="-0.00145853"
                           y3="-0.00994"
                           yFract="-0.00117773"
                           z3="8.57906"
                           zFract="0.38609631"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24892773"
                           y3="2.13785"
                           yFract="0.25329976"
                           z3="4.09491"
                           zFract="0.18428938"/>
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                           xFract="0.22664218"
                           y3="2.33927"
                           yFract="0.27716469"
                           z3="9.2249"
                           zFract="0.41516202"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.47911967"
                           y3="2.05312"
                           yFract="0.24326066"
                           z3="6.35937"
                           zFract="0.28620027"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74225474"
                           y3="0.01379"
                           yFract="0.00163389"
                           z3="6.3455"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50615403"
                           y3="0.04567"
                           yFract="0.00541114"
                           z3="4.22467"
                           zFract="0.19012916"/>
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                           xFract="0.49575474"
                           y3="0.03863"
                           yFract="0.00457701"
                           z3="8.46963"
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                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
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                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.09769"
                           xFract="0.24854147"
                           y3="2.20256"
                           yFract="0.26096682"
                           z3="10.16928"
                           zFract="0.45766337"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31486"
                           xFract="0.51123934"
                           y3="2.07906"
                           yFract="0.24633412"
                           z3="8.38933"
                           zFract="0.37755761"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01897"
                           xFract="0.00224763"
                           y3="2.08389"
                           yFract="0.2469064"
                           z3="4.23465"
                           zFract="0.19057831"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33656"
                           xFract="0.75077725"
                           y3="4.2118"
                           yFract="0.49902844"
                           z3="8.44128"
                           zFract="0.37989559"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08756"
                           xFract="0.24734123"
                           y3="6.29889"
                           yFract="0.74631398"
                           z3="6.3485"
                           zFract="0.28571107"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19621"
                           xFract="0.49718128"
                           y3="2.08386"
                           yFract="0.24690284"
                           z3="4.19928"
                           zFract="0.1889865"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3383"
                           xFract="0.75098341"
                           y3="-0.00758"
                           yFract="-0.0008981"
                           z3="4.21936"
                           zFract="0.18989019"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30963"
                           xFract="0.74758649"
                           y3="-0.00596"
                           yFract="-0.00070616"
                           z3="8.40564"
                           zFract="0.37829163"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0018"
                           xFract="0.00021327"
                           y3="6.33284"
                           yFract="0.75033649"
                           z3="8.37786"
                           zFract="0.3770414"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04256"
                           xFract="-0.00504265"
                           y3="2.10785"
                           yFract="0.24974526"
                           z3="8.46681"
                           zFract="0.38104455"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18096"
                           xFract="0.49537441"
                           y3="-0.03425"
                           yFract="-0.00405806"
                           z3="6.33089"
                           zFract="0.28491854"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10931"
                           xFract="0.24991825"
                           y3="4.2113"
                           yFract="0.49896919"
                           z3="8.40202"
                           zFract="0.37812871"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00866"
                           xFract="0.00102607"
                           y3="6.33679"
                           yFract="0.7508045"
                           z3="4.23583"
                           zFract="0.19063141"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09368"
                           xFract="0.24806635"
                           y3="4.18114"
                           yFract="0.49539573"
                           z3="4.2308"
                           zFract="0.19040504"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32257"
                           xFract="0.74911967"
                           y3="6.32297"
                           yFract="0.74916706"
                           z3="6.35745"
                           zFract="0.28611386"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3357"
                           xFract="0.75067536"
                           y3="2.09016"
                           yFract="0.24764929"
                           z3="6.36822"
                           zFract="0.28659856"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1173"
                           xFract="0.25086493"
                           y3="2.01513"
                           yFract="0.23875948"
                           z3="6.30847"
                           zFract="0.28390954"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19747"
                           xFract="0.49733057"
                           y3="6.35997"
                           yFract="0.75355095"
                           z3="4.20907"
                           zFract="0.18942709"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03744"
                           xFract="-0.00443602"
                           y3="4.19054"
                           yFract="0.49650948"
                           z3="6.3465"
                           zFract="0.28562106"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10946"
                           xFract="0.24993602"
                           y3="0.02102"
                           yFract="0.00249052"
                           z3="8.49643"
                           zFract="0.38237759"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12874"
                           xFract="0.25222038"
                           y3="-0.03216"
                           yFract="-0.00381043"
                           z3="4.20261"
                           zFract="0.18913636"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21188"
                           xFract="0.49903791"
                           y3="6.3223"
                           yFract="0.74908768"
                           z3="8.44533"
                           zFract="0.38007786"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21376"
                           xFract="0.49926066"
                           y3="4.20688"
                           yFract="0.4984455"
                           z3="6.34869"
                           zFract="0.28571962"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32264"
                           xFract="0.74912796"
                           y3="4.22067"
                           yFract="0.50007938"
                           z3="4.25203"
                           zFract="0.19136049"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00396"
                           xFract="-0.00046919"
                           y3="-0.00814"
                           yFract="-0.00096445"
                           z3="6.3667"
                           zFract="0.28653015"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19347"
                           xFract="0.02292299"
                           y3="1.99292"
                           yFract="0.23612796"
                           z3="6.40295"
                           zFract="0.28816157"/>
                     <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="2.14274"
                           xFract="0.25387915"
                           y3="-0.08116"
                           yFract="-0.00961611"
                           z3="6.25796"
                           zFract="0.28163636"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.02827"
                           xFract="-0.00334953"
                           y3="0.00205"
                           yFract="0.00024289"
                           z3="4.16121"
                           zFract="0.18727318"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01241"
                           xFract="-0.00147038"
                           y3="-0.00982"
                           yFract="-0.00116351"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25333886"
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                           yFract="0.27714573"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.24848578"
                           y3="2.20304"
                           yFract="0.2610237"
                           z3="10.16988"
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                     <atom elementType="Ni"
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                           xFract="0.51123341"
                           y3="2.07901"
                           yFract="0.2463282"
                           z3="8.38934"
                           zFract="0.37755806"/>
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                           x3="0.01888"
                           xFract="0.00223697"
                           y3="2.08378"
                           yFract="0.24689336"
                           z3="4.23466"
                           zFract="0.19057876"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3364"
                           xFract="0.75075829"
                           y3="4.21172"
                           yFract="0.49901896"
                           z3="8.44146"
                           zFract="0.37990369"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08724"
                           xFract="0.24730332"
                           y3="6.29883"
                           yFract="0.74630687"
                           z3="6.34856"
                           zFract="0.28571377"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19624"
                           xFract="0.49718483"
                           y3="2.08379"
                           yFract="0.24689455"
                           z3="4.19921"
                           zFract="0.18898335"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33839"
                           xFract="0.75099408"
                           y3="-0.00765"
                           yFract="-0.0009064"
                           z3="4.21934"
                           zFract="0.18988929"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30955"
                           xFract="0.74757701"
                           y3="-0.00602"
                           yFract="-0.00071327"
                           z3="8.40595"
                           zFract="0.37830558"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00186"
                           xFract="0.00022038"
                           y3="6.33283"
                           yFract="0.75033531"
                           z3="8.37805"
                           zFract="0.37704995"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04273"
                           xFract="-0.0050628"
                           y3="2.10782"
                           yFract="0.24974171"
                           z3="8.46711"
                           zFract="0.38105806"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18101"
                           xFract="0.49538033"
                           y3="-0.03435"
                           yFract="-0.00406991"
                           z3="6.33105"
                           zFract="0.28492574"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10932"
                           xFract="0.24991943"
                           y3="4.21109"
                           yFract="0.49894431"
                           z3="8.40212"
                           zFract="0.37813321"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00868"
                           xFract="0.00102844"
                           y3="6.33676"
                           yFract="0.75080095"
                           z3="4.23591"
                           zFract="0.19063501"/>
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                           x3="2.09371"
                           xFract="0.24806991"
                           y3="4.18114"
                           yFract="0.49539573"
                           z3="4.23085"
                           zFract="0.19040729"/>
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                           x3="6.3225"
                           xFract="0.74911137"
                           y3="6.32287"
                           yFract="0.74915521"
                           z3="6.35769"
                           zFract="0.28612466"/>
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                           id="a23"
                           x3="6.33556"
                           xFract="0.75065877"
                           y3="2.09005"
                           yFract="0.24763626"
                           z3="6.3682"
                           zFract="0.28659766"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11735"
                           xFract="0.25087085"
                           y3="2.01509"
                           yFract="0.23875474"
                           z3="6.30844"
                           zFract="0.28390819"/>
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                           id="a25"
                           x3="4.19752"
                           xFract="0.49733649"
                           y3="6.35997"
                           yFract="0.75355095"
                           z3="4.20915"
                           zFract="0.18943069"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03758"
                           xFract="-0.00445261"
                           y3="4.19052"
                           yFract="0.49650711"
                           z3="6.34658"
                           zFract="0.28562466"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10949"
                           xFract="0.24993957"
                           y3="0.02143"
                           yFract="0.0025391"
                           z3="8.49646"
                           zFract="0.38237894"/>
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                           id="a30"
                           x3="2.12876"
                           xFract="0.25222275"
                           y3="-0.0323"
                           yFract="-0.00382701"
                           z3="4.20272"
                           zFract="0.18914131"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21169"
                           xFract="0.4990154"
                           y3="6.32221"
                           yFract="0.74907701"
                           z3="8.44572"
                           zFract="0.38009541"/>
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                           x3="4.21364"
                           xFract="0.49924645"
                           y3="4.20683"
                           yFract="0.49843957"
                           z3="6.34876"
                           zFract="0.28572277"/>
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                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32267"
                           xFract="0.74913152"
                           y3="4.22069"
                           yFract="0.50008175"
                           z3="4.25213"
                           zFract="0.19136499"/>
                     <atom elementType="Zn"
                           id="a37"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
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                           xFract="-0.00047749"
                           y3="-0.00822"
                           yFract="-0.00097393"
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                           zFract="0.28653375"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
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                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
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                     <bond atomRefs2="a41 a72" order="S"/>
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
                  <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="2.09627"
                           xFract="0.24837322"
                           y3="2.20383"
                           yFract="0.2611173"
                           z3="10.17058"
                           zFract="0.45772187"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31454"
                           xFract="0.51120142"
                           y3="2.07887"
                           yFract="0.24631161"
                           z3="8.38934"
                           zFract="0.37755806"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01878"
                           xFract="0.00222512"
                           y3="2.08374"
                           yFract="0.24688863"
                           z3="4.23479"
                           zFract="0.19058461"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33635"
                           xFract="0.75075237"
                           y3="4.21159"
                           yFract="0.49900355"
                           z3="8.44158"
                           zFract="0.37990909"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08784"
                           xFract="0.24737441"
                           y3="6.29848"
                           yFract="0.7462654"
                           z3="6.34894"
                           zFract="0.28573087"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19637"
                           xFract="0.49720024"
                           y3="2.08379"
                           yFract="0.24689455"
                           z3="4.1991"
                           zFract="0.1889784"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33838"
                           xFract="0.75099289"
                           y3="-0.00761"
                           yFract="-0.00090166"
                           z3="4.21936"
                           zFract="0.18989019"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30945"
                           xFract="0.74756517"
                           y3="-0.00616"
                           yFract="-0.00072986"
                           z3="8.40609"
                           zFract="0.37831188"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0019"
                           xFract="0.00022512"
                           y3="6.33265"
                           yFract="0.75031398"
                           z3="8.37846"
                           zFract="0.37706841"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04279"
                           xFract="-0.00506991"
                           y3="2.10793"
                           yFract="0.24975474"
                           z3="8.46749"
                           zFract="0.38107516"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18112"
                           xFract="0.49539336"
                           y3="-0.03459"
                           yFract="-0.00409834"
                           z3="6.33125"
                           zFract="0.28493474"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10909"
                           xFract="0.24989218"
                           y3="4.21064"
                           yFract="0.498891"
                           z3="8.40254"
                           zFract="0.37815212"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00862"
                           xFract="0.00102133"
                           y3="6.33683"
                           yFract="0.75080924"
                           z3="4.23603"
                           zFract="0.19064041"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09379"
                           xFract="0.24807938"
                           y3="4.18106"
                           yFract="0.49538626"
                           z3="4.23088"
                           zFract="0.19040864"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32231"
                           xFract="0.74908886"
                           y3="6.32274"
                           yFract="0.74913981"
                           z3="6.35795"
                           zFract="0.28613636"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33527"
                           xFract="0.75062441"
                           y3="2.08999"
                           yFract="0.24762915"
                           z3="6.3680"
                           zFract="0.28658866"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11713"
                           xFract="0.25084479"
                           y3="2.01493"
                           yFract="0.23873578"
                           z3="6.30851"
                           zFract="0.28391134"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.1975"
                           xFract="0.49733412"
                           y3="6.35992"
                           yFract="0.75354502"
                           z3="4.20923"
                           zFract="0.18943429"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03778"
                           xFract="-0.0044763"
                           y3="4.19038"
                           yFract="0.49649052"
                           z3="6.34684"
                           zFract="0.28563636"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10947"
                           xFract="0.2499372"
                           y3="0.0222"
                           yFract="0.00263033"
                           z3="8.49637"
                           zFract="0.38237489"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12887"
                           xFract="0.25223578"
                           y3="-0.03261"
                           yFract="-0.00386374"
                           z3="4.20304"
                           zFract="0.18915572"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21148"
                           xFract="0.49899052"
                           y3="6.32208"
                           yFract="0.74906161"
                           z3="8.44625"
                           zFract="0.38011926"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21372"
                           xFract="0.49925592"
                           y3="4.20671"
                           yFract="0.49842536"
                           z3="6.34885"
                           zFract="0.28572682"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32244"
                           xFract="0.74910427"
                           y3="4.22064"
                           yFract="0.50007583"
                           z3="4.25215"
                           zFract="0.19136589"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0043"
                           xFract="-0.00050948"
                           y3="-0.00813"
                           yFract="-0.00096327"
                           z3="6.36704"
                           zFract="0.28654545"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19338"
                           xFract="0.02291232"
                           y3="1.99292"
                           yFract="0.23612796"
                           z3="6.40294"
                           zFract="0.28816112"/>
                     <atom elementType="O"
                           id="a44"
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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="2.14269"
                           xFract="0.25387322"
                           y3="-0.08222"
                           yFract="-0.00974171"
                           z3="6.25916"
                           zFract="0.28169037"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00334953"
                           y3="0.0019"
                           yFract="0.00022512"
                           z3="4.16172"
                           zFract="0.18729613"/>
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                           xFract="-0.00147512"
                           y3="-0.00992"
                           yFract="-0.00117536"
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                           zFract="0.38609631"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25329384"
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                           xFract="0.22655806"
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                           yFract="0.27717417"
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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="0.47913152"
                           y3="2.05297"
                           yFract="0.24324289"
                           z3="6.35952"
                           zFract="0.28620702"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74227488"
                           y3="0.01367"
                           yFract="0.00161967"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.00538981"
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                           xFract="0.49575592"
                           y3="0.0386"
                           yFract="0.00457346"
                           z3="8.46968"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <atom elementType="O"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.09333"
                           xFract="0.24802488"
                           y3="2.20616"
                           yFract="0.26139336"
                           z3="10.17328"
                           zFract="0.45784338"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.31359"
                           xFract="0.51108886"
                           y3="2.07839"
                           yFract="0.24625474"
                           z3="8.38933"
                           zFract="0.37755761"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01852"
                           xFract="0.00219431"
                           y3="2.08369"
                           yFract="0.2468827"
                           z3="4.23525"
                           zFract="0.19060531"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33633"
                           xFract="0.75075"
                           y3="4.21117"
                           yFract="0.49895379"
                           z3="8.4418"
                           zFract="0.37991899"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09033"
                           xFract="0.24766943"
                           y3="6.29726"
                           yFract="0.74612085"
                           z3="6.35034"
                           zFract="0.28579388"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.1968"
                           xFract="0.49725118"
                           y3="2.08384"
                           yFract="0.24690047"
                           z3="4.19878"
                           zFract="0.188964"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33826"
                           xFract="0.75097867"
                           y3="-0.00737"
                           yFract="-0.00087322"
                           z3="4.21951"
                           zFract="0.18989694"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30921"
                           xFract="0.74753673"
                           y3="-0.00657"
                           yFract="-0.00077844"
                           z3="8.40624"
                           zFract="0.37831863"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00199"
                           xFract="0.00023578"
                           y3="6.33198"
                           yFract="0.7502346"
                           z3="8.37978"
                           zFract="0.37712781"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04286"
                           xFract="-0.0050782"
                           y3="2.10835"
                           yFract="0.2498045"
                           z3="8.46854"
                           zFract="0.38112241"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18149"
                           xFract="0.4954372"
                           y3="-0.03538"
                           yFract="-0.00419194"
                           z3="6.33181"
                           zFract="0.28495995"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10816"
                           xFract="0.24978199"
                           y3="4.20918"
                           yFract="0.49871801"
                           z3="8.40402"
                           zFract="0.37821872"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00836"
                           xFract="0.00099052"
                           y3="6.33714"
                           yFract="0.75084597"
                           z3="4.23642"
                           zFract="0.19065797"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09404"
                           xFract="0.248109"
                           y3="4.18071"
                           yFract="0.49534479"
                           z3="4.23093"
                           zFract="0.19041089"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32171"
                           xFract="0.74901777"
                           y3="6.32237"
                           yFract="0.74909597"
                           z3="6.35864"
                           zFract="0.28616742"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33434"
                           xFract="0.75051422"
                           y3="2.08989"
                           yFract="0.2476173"
                           z3="6.36728"
                           zFract="0.28655626"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11627"
                           xFract="0.25074289"
                           y3="2.01436"
                           yFract="0.23866825"
                           z3="6.30885"
                           zFract="0.28392664"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19735"
                           xFract="0.49731635"
                           y3="6.3597"
                           yFract="0.75351896"
                           z3="4.20947"
                           zFract="0.18944509"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03835"
                           xFract="-0.00454384"
                           y3="4.18987"
                           yFract="0.49643009"
                           z3="6.34776"
                           zFract="0.28567777"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10937"
                           xFract="0.24992536"
                           y3="0.02474"
                           yFract="0.00293128"
                           z3="8.49595"
                           zFract="0.38235599"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12927"
                           xFract="0.25228318"
                           y3="-0.03362"
                           yFract="-0.00398341"
                           z3="4.20418"
                           zFract="0.18920702"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21089"
                           xFract="0.49892062"
                           y3="6.32171"
                           yFract="0.74901777"
                           z3="8.44784"
                           zFract="0.38019082"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21416"
                           xFract="0.49930806"
                           y3="4.2063"
                           yFract="0.49837678"
                           z3="6.34916"
                           zFract="0.28574077"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32152"
                           xFract="0.74899526"
                           y3="4.22047"
                           yFract="0.50005569"
                           z3="4.25213"
                           zFract="0.19136499"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00522"
                           xFract="-0.00061848"
                           y3="-0.00775"
                           yFract="-0.00091825"
                           z3="6.36793"
                           zFract="0.28658551"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19335"
                           xFract="0.02290877"
                           y3="1.99259"
                           yFract="0.23608886"
                           z3="6.40311"
                           zFract="0.28816877"/>
                     <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="2.14272"
                           xFract="0.25387678"
                           y3="-0.08428"
                           yFract="-0.00998578"
                           z3="6.26176"
                           zFract="0.28180738"/>
                     <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="-0.02814"
                           xFract="-0.00333412"
                           y3="0.00117"
                           yFract="0.00013863"
                           z3="4.16303"
                           zFract="0.18735509"/>
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                           id="a48"
                           x3="-0.01293"
                           xFract="-0.00153199"
                           y3="-0.00994"
                           yFract="-0.00117773"
                           z3="8.57915"
                           zFract="0.38610036"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25324052"
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                           zFract="0.18433078"/>
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                           xFract="0.47915166"
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                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
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               </molecule>
               <molecule id="calculation.position.85">
                  <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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                           xFract="0.24786019"
                           y3="2.20716"
                           yFract="0.26151185"
                           z3="10.17646"
                           zFract="0.4579865"/>
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                           x3="4.31309"
                           xFract="0.51102962"
                           y3="2.07807"
                           yFract="0.24621682"
                           z3="8.38932"
                           zFract="0.37755716"/>
                     <atom elementType="Ni"
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                           x3="0.01847"
                           xFract="0.00218839"
                           y3="2.08375"
                           yFract="0.24688981"
                           z3="4.23554"
                           zFract="0.19061836"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33632"
                           xFract="0.75074882"
                           y3="4.21093"
                           yFract="0.49892536"
                           z3="8.44183"
                           zFract="0.37992034"/>
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                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09161"
                           xFract="0.24782109"
                           y3="6.29655"
                           yFract="0.74603673"
                           z3="6.3513"
                           zFract="0.28583708"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19698"
                           xFract="0.49727251"
                           y3="2.08386"
                           yFract="0.24690284"
                           z3="4.19866"
                           zFract="0.1889586"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33813"
                           xFract="0.75096327"
                           y3="-0.00716"
                           yFract="-0.00084834"
                           z3="4.21964"
                           zFract="0.18990279"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30915"
                           xFract="0.74752962"
                           y3="-0.00676"
                           yFract="-0.00080095"
                           z3="8.40614"
                           zFract="0.37831413"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0020"
                           xFract="0.00023697"
                           y3="6.33164"
                           yFract="0.75019431"
                           z3="8.38043"
                           zFract="0.37715707"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04286"
                           xFract="-0.0050782"
                           y3="2.10858"
                           yFract="0.24983175"
                           z3="8.4690"
                           zFract="0.38114311"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18168"
                           xFract="0.49545972"
                           y3="-0.03575"
                           yFract="-0.00423578"
                           z3="6.33209"
                           zFract="0.28497255"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10752"
                           xFract="0.24970616"
                           y3="4.20842"
                           yFract="0.49862796"
                           z3="8.40494"
                           zFract="0.37826013"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00814"
                           xFract="0.00096445"
                           y3="6.33736"
                           yFract="0.75087204"
                           z3="4.23671"
                           zFract="0.19067102"/>
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                           id="a21"
                           x3="2.09411"
                           xFract="0.2481173"
                           y3="4.18048"
                           yFract="0.49531754"
                           z3="4.23093"
                           zFract="0.19041089"/>
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                           id="a22"
                           x3="6.32142"
                           xFract="0.74898341"
                           y3="6.32218"
                           yFract="0.74907346"
                           z3="6.35896"
                           zFract="0.28618182"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33381"
                           xFract="0.75045142"
                           y3="2.0899"
                           yFract="0.24761848"
                           z3="6.36693"
                           zFract="0.2865405"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11579"
                           xFract="0.25068602"
                           y3="2.01397"
                           yFract="0.23862204"
                           z3="6.30913"
                           zFract="0.28393924"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19714"
                           xFract="0.49729147"
                           y3="6.35952"
                           yFract="0.75349763"
                           z3="4.2096"
                           zFract="0.18945095"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03864"
                           xFract="-0.0045782"
                           y3="4.18958"
                           yFract="0.49639573"
                           z3="6.34827"
                           zFract="0.28570072"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10925"
                           xFract="0.24991114"
                           y3="0.02627"
                           yFract="0.00311256"
                           z3="8.49556"
                           zFract="0.38233843"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1295"
                           xFract="0.25231043"
                           y3="-0.0342"
                           yFract="-0.00405213"
                           z3="4.20494"
                           zFract="0.18924122"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21064"
                           xFract="0.498891"
                           y3="6.32152"
                           yFract="0.74899526"
                           z3="8.4487"
                           zFract="0.38022952"/>
                     <atom elementType="Zn"
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                           x3="4.21455"
                           xFract="0.49935427"
                           y3="4.20599"
                           yFract="0.49834005"
                           z3="6.34939"
                           zFract="0.28575113"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32094"
                           xFract="0.74892654"
                           y3="4.22035"
                           yFract="0.50004147"
                           z3="4.25202"
                           zFract="0.19136004"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="-0.00576"
                           xFract="-0.00068246"
                           y3="-0.00755"
                           yFract="-0.00089455"
                           z3="6.36852"
                           zFract="0.28661206"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <bond atomRefs2="a36 a60" order="S"/>
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                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
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                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
                  <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="2.09121"
                           xFract="0.2477737"
                           y3="2.20758"
                           yFract="0.26156161"
                           z3="10.17766"
                           zFract="0.4580405"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.3130"
                           xFract="0.51101896"
                           y3="2.07788"
                           yFract="0.24619431"
                           z3="8.38933"
                           zFract="0.37755761"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01851"
                           xFract="0.00219313"
                           y3="2.08381"
                           yFract="0.24689692"
                           z3="4.23568"
                           zFract="0.19062466"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33624"
                           xFract="0.75073934"
                           y3="4.21081"
                           yFract="0.49891114"
                           z3="8.44184"
                           zFract="0.37992079"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09163"
                           xFract="0.24782346"
                           y3="6.29629"
                           yFract="0.74600592"
                           z3="6.3518"
                           zFract="0.28585959"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.19699"
                           xFract="0.4972737"
                           y3="2.08387"
                           yFract="0.24690403"
                           z3="4.19867"
                           zFract="0.18895905"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33806"
                           xFract="0.75095498"
                           y3="-0.00712"
                           yFract="-0.0008436"
                           z3="4.21976"
                           zFract="0.18990819"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30918"
                           xFract="0.74753318"
                           y3="-0.0068"
                           yFract="-0.00080569"
                           z3="8.40607"
                           zFract="0.37831098"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00195"
                           xFract="0.00023104"
                           y3="6.33158"
                           yFract="0.7501872"
                           z3="8.3806"
                           zFract="0.37716472"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04297"
                           xFract="-0.00509123"
                           y3="2.10861"
                           yFract="0.24983531"
                           z3="8.4691"
                           zFract="0.38114761"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18175"
                           xFract="0.49546801"
                           y3="-0.03592"
                           yFract="-0.00425592"
                           z3="6.33221"
                           zFract="0.28497795"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10723"
                           xFract="0.2496718"
                           y3="4.20825"
                           yFract="0.49860782"
                           z3="8.40534"
                           zFract="0.37827813"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00798"
                           xFract="0.0009455"
                           y3="6.33745"
                           yFract="0.7508827"
                           z3="4.23693"
                           zFract="0.19068092"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09408"
                           xFract="0.24811374"
                           y3="4.18044"
                           yFract="0.4953128"
                           z3="4.23096"
                           zFract="0.19041224"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32133"
                           xFract="0.74897275"
                           y3="6.32209"
                           yFract="0.7490628"
                           z3="6.35908"
                           zFract="0.28618722"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33358"
                           xFract="0.75042417"
                           y3="2.08993"
                           yFract="0.24762204"
                           z3="6.36692"
                           zFract="0.28654005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11572"
                           xFract="0.25067773"
                           y3="2.01378"
                           yFract="0.23859953"
                           z3="6.30933"
                           zFract="0.28394824"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.19701"
                           xFract="0.49727607"
                           y3="6.35945"
                           yFract="0.75348934"
                           z3="4.20965"
                           zFract="0.1894532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03877"
                           xFract="-0.0045936"
                           y3="4.1895"
                           yFract="0.49638626"
                           z3="6.34843"
                           zFract="0.28570792"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10916"
                           xFract="0.24990047"
                           y3="0.02699"
                           yFract="0.00319787"
                           z3="8.49526"
                           zFract="0.38232493"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12959"
                           xFract="0.25232109"
                           y3="-0.03448"
                           yFract="-0.00408531"
                           z3="4.20539"
                           zFract="0.18926148"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21057"
                           xFract="0.4988827"
                           y3="6.32144"
                           yFract="0.74898578"
                           z3="8.44905"
                           zFract="0.38024527"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21475"
                           xFract="0.49937796"
                           y3="4.2058"
                           yFract="0.49831754"
                           z3="6.34956"
                           zFract="0.28575878"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32071"
                           xFract="0.74889929"
                           y3="4.22034"
                           yFract="0.50004028"
                           z3="4.25193"
                           zFract="0.19135599"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00596"
                           xFract="-0.00070616"
                           y3="-0.00758"
                           yFract="-0.0008981"
                           z3="6.36884"
                           zFract="0.28662646"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.19326"
                           xFract="0.0228981"
                           y3="1.99226"
                           yFract="0.23604976"
                           z3="6.40351"
                           zFract="0.28818677"/>
                     <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="2.14297"
                           xFract="0.2539064"
                           y3="-0.08603"
                           yFract="-0.01019313"
                           z3="6.26419"
                           zFract="0.28191674"/>
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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="-0.00332583"
                           y3="0.00045"
                           yFract="0.00005332"
                           z3="4.16405"
                           zFract="0.18740099"/>
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                           xFract="-0.00159716"
                           y3="-0.00981"
                           yFract="-0.00116232"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24896564"
                           y3="2.13717"
                           yFract="0.25321919"
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                           zFract="0.18435869"/>
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                           yFract="0.27737678"
                           z3="9.23233"
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.47916706"
                           y3="2.0517"
                           yFract="0.24309242"
                           z3="6.36057"
                           zFract="0.28625428"/>
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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="0.74241706"
                           y3="0.01247"
                           yFract="0.00147749"
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                           zFract="0.28573987"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50613389"
                           y3="0.04396"
                           yFract="0.00520853"
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                           xFract="0.49574526"
                           y3="0.0384"
                           yFract="0.00454976"
                           z3="8.47021"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3312"
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                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a72" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg12Ni8O40Zn10">
                     <atomArray count="1 10 12 8 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2690.733200000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">-0.001 0.008 0.001 0.006 0.004 0.007 -0.003 -0.001 -0.002 0.003 -0.002 0.000 0.003 -0.000 0.003 0.001 0.000 0.000 0.002 0.002 0.000 -0.004 -0.003 -0.000 -0.001 0.006 0.001 0.003 -0.002 -0.001 0.006 -0.000 0.004 -0.003 -0.001 0.002 0.009 -0.002 0.001 -0.002 -0.002 0.002 0.005 0.000 0.001 -0.006 0.003 0.002 -0.005 0.003 0.001 0.002 0.006 0.000 0.002 0.002 0.009 0.005 0.001 0.007 0.012 -0.000 -0.000 0.002 -0.002 0.004 0.006 0.001 -0.002 0.003 0.001 0.006 0.001 0.009 0.005 0.001 0.002 0.006 0.000 0.003 0.007</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.017 -0.000 0.010 0.009 0.003 -0.007 0.000 -0.005 0.005 -0.002 0.001 0.004 0.000 0.003 0.002 0.000 0.000 0.003 0.003 0.001 -0.001 -0.002 -0.007 -0.002 0.005 0.002 0.003 0.003 -0.002 0.005 0.002 0.006 -0.005 -0.000 0.006 0.010 -0.003 0.001 -0.003 -0.004 0.012 0.048 -0.007 0.111 -0.088 0.064 0.032 -0.106 -0.021 0.019 0.007 0.096 0.014 0.076 0.028 0.135 0.078 -0.021 0.104 0.189 0.005 0.005 0.011 -0.057 0.043 0.030 -0.007 -0.038 0.056 0.016 0.086 0.041 0.128 0.114 0.007 0.040 0.080 -0.007 0.069 0.103</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.421 1.553 1.495 -1.319 1.186 1.233 -0.120 1.424 0.002 -0.001 0.001 0.001 0.000 0.001 0.001 -0.000 0.000 0.001 0.001 0.001 0.304 0.346 -0.001 0.498 -0.357 -0.591 -0.448 0.276 0.542 -0.369 0.003 0.007 -0.008 0.004 0.014 0.010 -0.003 0.001 -0.007 -0.007 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">-0.000 1.445 1.554 1.511 -1.306 1.196 1.223 -0.121 1.417 0.010 -0.005 0.002 0.007 -0.000 0.007 0.004 0.000 0.001 0.006 0.007 0.002 0.299 0.341 -0.008 0.495 -0.346 -0.588 -0.442 0.277 0.540 -0.359 0.005 0.017 -0.015 0.003 0.023 0.030 -0.008 0.002 -0.011 -0.013 0.014 0.053 -0.006 0.113 -0.093 0.067 0.034 -0.111 -0.017 0.020 0.009 0.102 0.014 0.078 0.031 0.144 0.083 -0.020 0.111 0.201 0.004 0.004 0.013 -0.059 0.047 0.036 -0.006 -0.039 0.059 0.016 0.092 0.042 0.137 0.119 0.008 0.042 0.086 -0.006 0.072 0.109</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.148</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.559</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">7.097</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">8.803</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.14897467</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.13525375</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-427.14211421</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6333</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1992648E-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="2.08991"
                        xFract="0.24761967"
                        y3="2.20819"
                        yFract="0.26163389"
                        z3="10.17922"
                        zFract="0.45811071"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.31305"
                        xFract="0.51102488"
                        y3="2.07755"
                        yFract="0.24615521"
                        z3="8.38937"
                        zFract="0.37755941"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.01869"
                        xFract="0.00221445"
                        y3="2.08398"
                        yFract="0.24691706"
                        z3="4.23592"
                        zFract="0.19063546"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.33598"
                        xFract="0.75070853"
                        y3="4.21061"
                        yFract="0.49888744"
                        z3="8.44186"
                        zFract="0.37992169"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.09086"
                        xFract="0.24773223"
                        y3="6.29597"
                        yFract="0.74596801"
                        z3="6.35267"
                        zFract="0.28589874"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a10"
                        x3="4.1969"
                        xFract="0.49726303"
                        y3="2.08385"
                        yFract="0.24690166"
                        z3="4.1988"
                        zFract="0.1889649"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.33791"
                        xFract="0.7509372"
                        y3="-0.00712"
                        yFract="-0.0008436"
                        z3="4.22003"
                        zFract="0.18992034"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.30929"
                        xFract="0.74754621"
                        y3="-0.00681"
                        yFract="-0.00080687"
                        z3="8.40593"
                        zFract="0.37830468"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.00181"
                        xFract="0.00021445"
                        y3="6.33162"
                        yFract="0.75019194"
                        z3="8.38067"
                        zFract="0.37716787"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="-0.0433"
                        xFract="-0.00513033"
                        y3="2.10856"
                        yFract="0.24982938"
                        z3="8.46912"
                        zFract="0.38114851"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.18185"
                        xFract="0.49547986"
                        y3="-0.03619"
                        yFract="-0.00428791"
                        z3="6.33241"
                        zFract="0.28498695"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.10676"
                        xFract="0.24961611"
                        y3="4.2082"
                        yFract="0.4986019"
                        z3="8.40593"
                        zFract="0.37830468"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="0.00762"
                        xFract="0.00090284"
                        y3="6.33755"
                        yFract="0.75089455"
                        z3="4.2374"
                        zFract="0.19070207"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="2.09392"
                        xFract="0.24809479"
                        y3="4.18047"
                        yFract="0.49531635"
                        z3="4.23104"
                        zFract="0.19041584"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.32122"
                        xFract="0.74895972"
                        y3="6.32196"
                        yFract="0.74904739"
                        z3="6.35924"
                        zFract="0.28619442"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.33326"
                        xFract="0.75038626"
                        y3="2.09001"
                        yFract="0.24763152"
                        z3="6.36712"
                        zFract="0.28654905"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.11581"
                        xFract="0.25068839"
                        y3="2.01345"
                        yFract="0.23856043"
                        z3="6.30975"
                        zFract="0.28396715"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.19672"
                        xFract="0.49724171"
                        y3="6.35936"
                        yFract="0.75347867"
                        z3="4.20972"
                        zFract="0.18945635"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <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="-0.03895"
                        xFract="-0.00461493"
                        y3="4.18945"
                        yFract="0.49638033"
                        z3="6.34858"
                        zFract="0.28571467"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.10895"
                        xFract="0.24987559"
                        y3="0.02815"
                        yFract="0.00333531"
                        z3="8.49463"
                        zFract="0.38229658"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.12971"
                        xFract="0.25233531"
                        y3="-0.03494"
                        yFract="-0.00413981"
                        z3="4.20625"
                        zFract="0.18930018"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="4.21054"
                        xFract="0.49887915"
                        y3="6.32133"
                        yFract="0.74897275"
                        z3="8.44954"
                        zFract="0.38026733"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="4.2151"
                        xFract="0.49941943"
                        y3="4.20545"
                        yFract="0.49827607"
                        z3="6.34994"
                        zFract="0.28577588"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="6.32039"
                        xFract="0.74886137"
                        y3="4.22036"
                        yFract="0.50004265"
                        z3="4.25173"
                        zFract="0.19134698"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="-0.00623"
                        xFract="-0.00073815"
                        y3="-0.00778"
                        yFract="-0.0009218"
                        z3="6.36944"
                        zFract="0.28665347"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <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="0.19308"
                        xFract="0.02287678"
                        y3="1.99212"
                        yFract="0.23603318"
                        z3="6.40392"
                        zFract="0.28820522"/>
                  <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="2.14333"
                        xFract="0.25394905"
                        y3="-0.08697"
                        yFract="-0.0103045"
                        z3="6.26554"
                        zFract="0.2819775"/>
                  <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="-0.02805"
                        xFract="-0.00332346"
                        y3="0.00014"
                        yFract="0.00001659"
                        z3="4.16439"
                        zFract="0.18741629"/>
                  <atom elementType="O"
                        id="a48"
                        x3="-0.01377"
                        xFract="-0.00163152"
                        y3="-0.00968"
                        yFract="-0.00114692"
                        z3="8.57924"
                        zFract="0.38610441"/>
                  <atom elementType="O"
                        id="a49"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.10152"
                        xFract="0.24899526"
                        y3="2.13708"
                        yFract="0.25320853"
                        z3="4.09672"
                        zFract="0.18437084"/>
                  <atom elementType="O"
                        id="a51"
                        x3="1.90294"
                        xFract="0.22546682"
                        y3="2.34174"
                        yFract="0.27745735"
                        z3="9.23394"
                        zFract="0.41556886"/>
                  <atom elementType="O"
                        id="a52"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a53"
                        x3="4.04411"
                        xFract="0.47915995"
                        y3="2.05146"
                        yFract="0.24306398"
                        z3="6.36087"
                        zFract="0.28626778"/>
                  <atom elementType="O"
                        id="a54"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a55"
                        x3="6.26598"
                        xFract="0.74241469"
                        y3="0.01228"
                        yFract="0.00145498"
                        z3="6.34979"
                        zFract="0.28576913"/>
                  <atom elementType="O"
                        id="a56"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.27175"
                        xFract="0.50613152"
                        y3="0.04374"
                        yFract="0.00518246"
                        z3="4.22582"
                        zFract="0.19018092"/>
                  <atom elementType="O"
                        id="a58"
                        x3="4.1841"
                        xFract="0.49574645"
                        y3="0.03844"
                        yFract="0.0045545"
                        z3="8.47012"
                        zFract="0.38119352"/>
                  <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="6.33113"
                        xFract="0.75013389"
                        y3="2.09543"
                        yFract="0.2482737"
                        z3="4.2862"
                        zFract="0.19289829"/>
                  <atom elementType="O"
                        id="a61"
                        x3="6.3366"
                        xFract="0.75078199"
                        y3="2.0949"
                        yFract="0.2482109"
                        z3="8.49336"
                        zFract="0.38223942"/>
                  <atom elementType="O"
                        id="a62"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
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</module>
