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<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
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        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"
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        id="vasp.outcar">
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         <module dictRef="cc:environment" id="environment">
            <parameterList>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        yFract="0.49887037"
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                        z3="0.0000"
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                  <bond atomRefs2="a37 a49" order="S"/>
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                  <bond atomRefs2="a38 a61" order="S"/>
                  <bond atomRefs2="a39 a60" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
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                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a40 a71" order="S"/>
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                  <bond atomRefs2="a41 a60" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            <parameterList>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:idipol">
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                         dictRef="v:pseudopotential"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="8.43607"
                           yFract="0.99953436"
                           z3="4.24063"
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                           xFract="0.25262085"
                           y3="4.21047"
                           yFract="0.49887085"
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                           y3="8.42587"
                           yFract="0.99832583"
                           z3="8.40587"
                           zFract="0.37830198"/>
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                           xFract="0.2500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
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                           z3="0.0000"
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                           y3="2.14096"
                           yFract="0.25366825"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.749891"
                           z3="8.59588"
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                           xFract="0.496859"
                           y3="4.23461"
                           yFract="0.50173104"
                           z3="6.35416"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="0.0000"
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                           y3="4.22625"
                           yFract="0.50074052"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           x3="6.36911"
                           xFract="0.75463389"
                           y3="6.32734"
                           yFract="0.74968483"
                           z3="9.53515"
                           zFract="0.42912466"/>
                     <atom elementType="Ni"
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                           x3="0.0040"
                           xFract="0.00047393"
                           y3="2.11101"
                           yFract="0.25011967"
                           z3="4.21251"
                           zFract="0.18958191"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32261"
                           xFract="0.74912441"
                           y3="0.00048"
                           yFract="0.00005687"
                           z3="4.24658"
                           zFract="0.19111521"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22327"
                           xFract="0.50038744"
                           y3="6.33367"
                           yFract="0.75043483"
                           z3="4.22918"
                           zFract="0.19033213"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20469"
                           xFract="0.49818602"
                           y3="8.43612"
                           yFract="0.99954028"
                           z3="6.36133"
                           zFract="0.28628848"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35554"
                           xFract="0.75302607"
                           y3="2.11336"
                           yFract="0.2503981"
                           z3="6.36546"
                           zFract="0.28647435"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.36308"
                           xFract="0.75391943"
                           y3="6.3247"
                           yFract="0.74937204"
                           z3="6.26316"
                           zFract="0.28187039"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11471"
                           xFract="0.25055806"
                           y3="8.43656"
                           yFract="0.99959242"
                           z3="4.23429"
                           zFract="0.19056211"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1317"
                           xFract="0.25257109"
                           y3="4.20918"
                           yFract="0.49871801"
                           z3="4.18798"
                           zFract="0.18847795"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33349"
                           xFract="0.75041351"
                           y3="0.07754"
                           yFract="0.0091872"
                           z3="8.36751"
                           zFract="0.37657561"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11057"
                           xFract="0.25006754"
                           y3="2.14243"
                           yFract="0.25384242"
                           z3="6.35031"
                           zFract="0.28579253"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10286"
                           xFract="0.24915403"
                           y3="6.29408"
                           yFract="0.74574408"
                           z3="6.33193"
                           zFract="0.28496535"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10344"
                           xFract="0.24922275"
                           y3="8.4160"
                           yFract="0.9971564"
                           z3="8.42619"
                           zFract="0.37921647"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33088"
                           xFract="0.75010427"
                           y3="4.14349"
                           yFract="0.49093483"
                           z3="8.38161"
                           zFract="0.37721017"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02979"
                           xFract="0.00352962"
                           y3="4.24648"
                           yFract="0.50313744"
                           z3="6.36152"
                           zFract="0.28629703"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00507"
                           xFract="0.00060071"
                           y3="8.4261"
                           yFract="0.99835308"
                           z3="6.33846"
                           zFract="0.28525923"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09302"
                           xFract="0.24798815"
                           y3="4.2434"
                           yFract="0.50277251"
                           z3="8.6050"
                           zFract="0.38726373"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.10085"
                           xFract="0.01194905"
                           y3="6.31792"
                           yFract="0.74856872"
                           z3="8.59266"
                           zFract="0.38670837"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18895"
                           xFract="0.49632109"
                           y3="4.23173"
                           yFract="0.50138981"
                           z3="6.34901"
                           zFract="0.28573402"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34524"
                           xFract="0.75180569"
                           y3="4.22334"
                           yFract="0.50039573"
                           z3="4.26541"
                           zFract="0.19196265"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01366"
                           xFract="0.00161848"
                           y3="2.12364"
                           yFract="0.25161611"
                           z3="8.46835"
                           zFract="0.38111386"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43564"
                           xFract="0.99948341"
                           y3="6.3313"
                           yFract="0.75015403"
                           z3="4.17314"
                           zFract="0.18781008"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20464"
                           xFract="0.49818009"
                           y3="2.12841"
                           yFract="0.25218128"
                           z3="8.49439"
                           zFract="0.38228578"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2364"
                           xFract="0.50194313"
                           y3="2.12042"
                           yFract="0.2512346"
                           z3="4.26247"
                           zFract="0.19183033"/>
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                           id="a40"
                           x3="4.09605"
                           xFract="0.48531398"
                           y3="6.31047"
                           yFract="0.74768602"
                           z3="8.46569"
                           zFract="0.38099415"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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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                           x3="8.43093"
                           xFract="0.99892536"
                           y3="2.05147"
                           yFract="0.24306517"
                           z3="6.31901"
                           zFract="0.28438389"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.25706"
                           xFract="0.26742417"
                           y3="8.43352"
                           yFract="0.99923223"
                           z3="6.35081"
                           zFract="0.28581503"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99627607"
                           y3="0.0681"
                           yFract="0.00806872"
                           z3="4.29963"
                           zFract="0.1935027"/>
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                           id="a48"
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                           xFract="0.99715758"
                           y3="8.3913"
                           yFract="0.99422986"
                           z3="8.4417"
                           zFract="0.37991449"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24962204"
                           y3="2.0868"
                           yFract="0.24725118"
                           z3="4.26997"
                           zFract="0.19216787"/>
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                           xFract="0.2461955"
                           y3="2.08546"
                           yFract="0.24709242"
                           z3="8.48447"
                           zFract="0.38183933"/>
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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="0.50076185"
                           y3="1.95696"
                           yFract="0.2318673"
                           z3="6.3783"
                           zFract="0.28705221"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.14386"
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                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.37174"
                           xFract="0.7549455"
                           y3="6.32754"
                           yFract="0.74970853"
                           z3="9.56089"
                           zFract="0.43028308"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00429"
                           xFract="0.00050829"
                           y3="2.11182"
                           yFract="0.25021564"
                           z3="4.21096"
                           zFract="0.18951215"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32285"
                           xFract="0.74915284"
                           y3="0.00168"
                           yFract="0.00019905"
                           z3="4.24519"
                           zFract="0.19105266"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22249"
                           xFract="0.50029502"
                           y3="6.33368"
                           yFract="0.75043602"
                           z3="4.22865"
                           zFract="0.19030828"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20584"
                           xFract="0.49832227"
                           y3="8.43507"
                           yFract="0.99941588"
                           z3="6.36264"
                           zFract="0.28634743"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35556"
                           xFract="0.75302844"
                           y3="2.11404"
                           yFract="0.25047867"
                           z3="6.36028"
                           zFract="0.28624122"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.36348"
                           xFract="0.75396682"
                           y3="6.32248"
                           yFract="0.749109"
                           z3="6.24826"
                           zFract="0.28119982"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11425"
                           xFract="0.25050355"
                           y3="8.43667"
                           yFract="0.99960545"
                           z3="4.2330"
                           zFract="0.19050405"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13156"
                           xFract="0.2525545"
                           y3="4.20878"
                           yFract="0.49867062"
                           z3="4.18748"
                           zFract="0.18845545"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33312"
                           xFract="0.75036967"
                           y3="0.09101"
                           yFract="0.01078318"
                           z3="8.36165"
                           zFract="0.37631188"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11008"
                           xFract="0.25000948"
                           y3="2.14257"
                           yFract="0.253859"
                           z3="6.35096"
                           zFract="0.28582178"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10221"
                           xFract="0.24907701"
                           y3="6.29393"
                           yFract="0.7457263"
                           z3="6.3290"
                           zFract="0.28483348"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1023"
                           xFract="0.24908768"
                           y3="8.4195"
                           yFract="0.99757109"
                           z3="8.42613"
                           zFract="0.37921377"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33004"
                           xFract="0.75000474"
                           y3="4.1301"
                           yFract="0.48934834"
                           z3="8.37748"
                           zFract="0.3770243"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.03009"
                           xFract="0.00356517"
                           y3="4.24637"
                           yFract="0.50312441"
                           z3="6.36216"
                           zFract="0.28632583"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00542"
                           xFract="0.00064218"
                           y3="8.42681"
                           yFract="0.9984372"
                           z3="6.33929"
                           zFract="0.28529658"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.08859"
                           xFract="0.24746327"
                           y3="4.2432"
                           yFract="0.50274882"
                           z3="8.60626"
                           zFract="0.38732043"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.11989"
                           xFract="0.01420498"
                           y3="6.31212"
                           yFract="0.74788152"
                           z3="8.59138"
                           zFract="0.38665077"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18941"
                           xFract="0.49637559"
                           y3="4.23156"
                           yFract="0.50136967"
                           z3="6.34947"
                           zFract="0.28575473"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34537"
                           xFract="0.75182109"
                           y3="4.22142"
                           yFract="0.50016825"
                           z3="4.26429"
                           zFract="0.19191224"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01761"
                           xFract="0.00208649"
                           y3="2.12341"
                           yFract="0.25158886"
                           z3="8.4682"
                           zFract="0.38110711"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43819"
                           xFract="0.99978555"
                           y3="6.33122"
                           yFract="0.75014455"
                           z3="4.1721"
                           zFract="0.18776328"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20027"
                           xFract="0.49766232"
                           y3="2.12987"
                           yFract="0.25235427"
                           z3="8.49473"
                           zFract="0.38230108"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23622"
                           xFract="0.5019218"
                           y3="2.12056"
                           yFract="0.25125118"
                           z3="4.26222"
                           zFract="0.19181908"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.08542"
                           xFract="0.4840545"
                           y3="6.30873"
                           yFract="0.74747986"
                           z3="8.46054"
                           zFract="0.38076238"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.43089"
                           xFract="0.99892062"
                           y3="2.05235"
                           yFract="0.24316943"
                           z3="6.32131"
                           zFract="0.2844874"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26733649"
                           y3="8.43265"
                           yFract="0.99912915"
                           z3="6.35133"
                           zFract="0.28583843"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99624645"
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                           yFract="0.00794194"
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                           zFract="0.1934613"/>
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                           xFract="0.99685664"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.8">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75525829"
                           y3="6.32816"
                           yFract="0.74978199"
                           z3="9.58737"
                           zFract="0.4314748"/>
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                           xFract="0.00058649"
                           y3="2.11328"
                           yFract="0.25038863"
                           z3="4.20876"
                           zFract="0.18941314"/>
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                           x3="6.3228"
                           xFract="0.74914692"
                           y3="0.00376"
                           yFract="0.0004455"
                           z3="4.24416"
                           zFract="0.1910063"/>
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                           id="a4"
                           x3="4.21982"
                           xFract="0.49997867"
                           y3="6.33374"
                           yFract="0.75044313"
                           z3="4.22895"
                           zFract="0.19032178"/>
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                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21006"
                           xFract="0.49882227"
                           y3="8.43099"
                           yFract="0.99893246"
                           z3="6.36831"
                           zFract="0.28660261"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35477"
                           xFract="0.75293483"
                           y3="2.1156"
                           yFract="0.25066351"
                           z3="6.34893"
                           zFract="0.28573042"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.36323"
                           xFract="0.7539372"
                           y3="6.31743"
                           yFract="0.74851066"
                           z3="6.24397"
                           zFract="0.28100675"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1136"
                           xFract="0.25042654"
                           y3="8.43677"
                           yFract="0.9996173"
                           z3="4.23166"
                           zFract="0.19044374"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13135"
                           xFract="0.25252962"
                           y3="4.20814"
                           yFract="0.49859479"
                           z3="4.18676"
                           zFract="0.18842304"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3299"
                           xFract="0.74998815"
                           y3="0.09609"
                           yFract="0.01138507"
                           z3="8.3591"
                           zFract="0.37619712"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10967"
                           xFract="0.2499609"
                           y3="2.14244"
                           yFract="0.2538436"
                           z3="6.35295"
                           zFract="0.28591134"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10168"
                           xFract="0.24901422"
                           y3="6.29425"
                           yFract="0.74576422"
                           z3="6.32071"
                           zFract="0.2844604"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10206"
                           xFract="0.24905924"
                           y3="8.42976"
                           yFract="0.99878673"
                           z3="8.42693"
                           zFract="0.37924977"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32615"
                           xFract="0.74954384"
                           y3="4.12532"
                           yFract="0.48878199"
                           z3="8.37845"
                           zFract="0.37706796"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02965"
                           xFract="0.00351303"
                           y3="4.24645"
                           yFract="0.50313389"
                           z3="6.36428"
                           zFract="0.28642124"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00524"
                           xFract="0.00062085"
                           y3="8.42722"
                           yFract="0.99848578"
                           z3="6.34145"
                           zFract="0.28539379"/>
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                           x3="2.08115"
                           xFract="0.24658175"
                           y3="4.23974"
                           yFract="0.50233886"
                           z3="8.60886"
                           zFract="0.38743744"/>
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                           id="a27"
                           x3="0.13753"
                           xFract="0.01629502"
                           y3="6.30047"
                           yFract="0.74650118"
                           z3="8.58927"
                           zFract="0.38655581"/>
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                           id="a28"
                           x3="4.19219"
                           xFract="0.49670498"
                           y3="4.23211"
                           yFract="0.50143483"
                           z3="6.35249"
                           zFract="0.28589064"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.34546"
                           xFract="0.75183175"
                           y3="4.21722"
                           yFract="0.49967062"
                           z3="4.26286"
                           zFract="0.19184788"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="0.02682"
                           xFract="0.00317773"
                           y3="2.12263"
                           yFract="0.25149645"
                           z3="8.46872"
                           zFract="0.38113051"/>
                     <atom elementType="Zn"
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                           x3="0.0037"
                           xFract="0.00043839"
                           y3="6.3311"
                           yFract="0.75013033"
                           z3="4.17081"
                           zFract="0.18770522"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           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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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49645379"
                           y3="2.13228"
                           yFract="0.25263981"
                           z3="8.49694"
                           zFract="0.38240054"/>
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                           xFract="0.50186848"
                           y3="2.12074"
                           yFract="0.25127251"
                           z3="4.26264"
                           zFract="0.19183798"/>
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                           xFract="0.48505095"
                           y3="6.30574"
                           yFract="0.74712559"
                           z3="8.45614"
                           zFract="0.38056436"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.43073"
                           xFract="0.99890166"
                           y3="2.05395"
                           yFract="0.243359"
                           z3="6.32555"
                           zFract="0.28467822"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26712796"
                           y3="8.43071"
                           yFract="0.99889929"
                           z3="6.35149"
                           zFract="0.28584563"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99616825"
                           y3="0.06454"
                           yFract="0.00764692"
                           z3="4.29796"
                           zFract="0.19342754"/>
                     <atom elementType="O"
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                           xFract="0.99694905"
                           y3="8.39634"
                           yFract="0.99482701"
                           z3="8.44657"
                           zFract="0.38013366"/>
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                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.38266"
                           xFract="0.75623934"
                           y3="6.33065"
                           yFract="0.75007701"
                           z3="9.67101"
                           zFract="0.43523897"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00825"
                           xFract="0.00097749"
                           y3="2.11677"
                           yFract="0.25080213"
                           z3="4.20489"
                           zFract="0.18923897"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32162"
                           xFract="0.74900711"
                           y3="0.00714"
                           yFract="0.00084597"
                           z3="4.23924"
                           zFract="0.19078488"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21423"
                           xFract="0.49931635"
                           y3="6.33444"
                           yFract="0.75052607"
                           z3="4.22742"
                           zFract="0.19025293"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21325"
                           xFract="0.49920024"
                           y3="8.42714"
                           yFract="0.9984763"
                           z3="6.38251"
                           zFract="0.28724167"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35235"
                           xFract="0.7526481"
                           y3="2.12084"
                           yFract="0.25128436"
                           z3="6.32579"
                           zFract="0.28468902"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.36463"
                           xFract="0.75410308"
                           y3="6.30471"
                           yFract="0.74700355"
                           z3="6.22804"
                           zFract="0.28028983"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11325"
                           xFract="0.25038507"
                           y3="8.43893"
                           yFract="0.99987322"
                           z3="4.23019"
                           zFract="0.19037759"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13156"
                           xFract="0.2525545"
                           y3="4.20493"
                           yFract="0.49821445"
                           z3="4.1861"
                           zFract="0.18839334"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32214"
                           xFract="0.74906872"
                           y3="0.10364"
                           yFract="0.01227962"
                           z3="8.35833"
                           zFract="0.37616247"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11014"
                           xFract="0.25001659"
                           y3="2.14193"
                           yFract="0.25378318"
                           z3="6.35555"
                           zFract="0.28602835"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10079"
                           xFract="0.24890877"
                           y3="6.29781"
                           yFract="0.74618602"
                           z3="6.30235"
                           zFract="0.28363411"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10257"
                           xFract="0.24911967"
                           y3="0.01264"
                           yFract="0.00149763"
                           z3="8.42966"
                           zFract="0.37937264"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31493"
                           xFract="0.74821445"
                           y3="4.11714"
                           yFract="0.4878128"
                           z3="8.38598"
                           zFract="0.37740684"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02768"
                           xFract="0.00327962"
                           y3="4.24623"
                           yFract="0.50310782"
                           z3="6.37128"
                           zFract="0.28673627"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00422"
                           xFract="0.0005"
                           y3="8.42777"
                           yFract="0.99855095"
                           z3="6.34921"
                           zFract="0.28574302"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.06128"
                           xFract="0.24422749"
                           y3="4.23341"
                           yFract="0.50158886"
                           z3="8.61611"
                           zFract="0.38776373"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.17277"
                           xFract="0.02047038"
                           y3="6.26753"
                           yFract="0.74259834"
                           z3="8.58498"
                           zFract="0.38636274"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19451"
                           xFract="0.49697986"
                           y3="4.23284"
                           yFract="0.50152133"
                           z3="6.36221"
                           zFract="0.28632808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34583"
                           xFract="0.75187559"
                           y3="4.20644"
                           yFract="0.49839336"
                           z3="4.2573"
                           zFract="0.19159766"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.04401"
                           xFract="0.00521445"
                           y3="2.11845"
                           yFract="0.25100118"
                           z3="8.47239"
                           zFract="0.38129568"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01665"
                           xFract="0.00197275"
                           y3="6.33115"
                           yFract="0.75013626"
                           z3="4.16762"
                           zFract="0.18756166"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.16645"
                           xFract="0.49365521"
                           y3="2.1393"
                           yFract="0.25347156"
                           z3="8.50485"
                           zFract="0.38275653"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23209"
                           xFract="0.50143246"
                           y3="2.12045"
                           yFract="0.25123815"
                           z3="4.26489"
                           zFract="0.19193924"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.11634"
                           xFract="0.48771801"
                           y3="6.29662"
                           yFract="0.74604502"
                           z3="8.44765"
                           zFract="0.38018227"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.43076"
                           xFract="0.99890521"
                           y3="2.05891"
                           yFract="0.24394668"
                           z3="6.33442"
                           zFract="0.28507741"/>
                     <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="2.25331"
                           xFract="0.26697986"
                           y3="8.42656"
                           yFract="0.99840758"
                           z3="6.35018"
                           zFract="0.28578668"/>
                     <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="8.4055"
                           xFract="0.99591232"
                           y3="0.05901"
                           yFract="0.00699171"
                           z3="4.29708"
                           zFract="0.19338794"/>
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                           id="a48"
                           x3="8.41696"
                           xFract="0.99727014"
                           y3="8.40489"
                           yFract="0.99584005"
                           z3="8.45085"
                           zFract="0.38032628"/>
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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="0.25109123"
                           y3="2.08662"
                           yFract="0.24722986"
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                           zFract="0.19236004"/>
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                           xFract="0.24741469"
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                           yFract="0.24562678"
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                           zFract="0.38183348"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50154858"
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                           yFract="0.23205569"
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                     <bond atomRefs2="a40 a71" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           xFract="0.75702488"
                           y3="6.33337"
                           yFract="0.75039929"
                           z3="9.7390"
                           zFract="0.43829883"/>
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                           x3="0.01265"
                           xFract="0.00149882"
                           y3="2.11801"
                           yFract="0.25094905"
                           z3="4.20604"
                           zFract="0.18929073"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31923"
                           xFract="0.74872393"
                           y3="0.00542"
                           yFract="0.00064218"
                           z3="4.23286"
                           zFract="0.19049775"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21367"
                           xFract="0.49925"
                           y3="6.33578"
                           yFract="0.75068483"
                           z3="4.22264"
                           zFract="0.1900378"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20157"
                           xFract="0.49781635"
                           y3="8.43666"
                           yFract="0.99960427"
                           z3="6.38882"
                           zFract="0.28752565"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3505"
                           xFract="0.75242891"
                           y3="2.12557"
                           yFract="0.25184479"
                           z3="6.32487"
                           zFract="0.28464761"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.36883"
                           xFract="0.75460071"
                           y3="6.2989"
                           yFract="0.74631517"
                           z3="6.21175"
                           zFract="0.27955671"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11534"
                           xFract="0.2506327"
                           y3="0.00328"
                           yFract="0.00038863"
                           z3="4.23288"
                           zFract="0.19049865"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1330"
                           xFract="0.25272512"
                           y3="4.20063"
                           yFract="0.49770498"
                           z3="4.18781"
                           zFract="0.1884703"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31922"
                           xFract="0.74872275"
                           y3="0.09787"
                           yFract="0.01159597"
                           z3="8.36794"
                           zFract="0.37659496"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11301"
                           xFract="0.25035664"
                           y3="2.14138"
                           yFract="0.25371801"
                           z3="6.35252"
                           zFract="0.28589199"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10116"
                           xFract="0.24895261"
                           y3="6.30427"
                           yFract="0.74695142"
                           z3="6.2984"
                           zFract="0.28345635"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10473"
                           xFract="0.24937559"
                           y3="0.01788"
                           yFract="0.00211848"
                           z3="8.43216"
                           zFract="0.37948515"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30731"
                           xFract="0.74731161"
                           y3="4.12018"
                           yFract="0.48817299"
                           z3="8.3984"
                           zFract="0.3779658"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="0.02524"
                           xFract="0.00299052"
                           y3="4.24537"
                           yFract="0.50300592"
                           z3="6.37737"
                           zFract="0.28701035"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="0.0028"
                           xFract="0.00033175"
                           y3="8.42717"
                           yFract="0.99847986"
                           z3="6.35683"
                           zFract="0.28608596"/>
                     <atom elementType="Cu"
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                           x3="2.05025"
                           xFract="0.24292062"
                           y3="4.23469"
                           yFract="0.50174052"
                           z3="8.6207"
                           zFract="0.3879703"/>
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                           id="a27"
                           x3="0.17273"
                           xFract="0.02046564"
                           y3="6.24615"
                           yFract="0.74006517"
                           z3="8.58479"
                           zFract="0.38635419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18733"
                           xFract="0.49612915"
                           y3="4.23203"
                           yFract="0.50142536"
                           z3="6.37035"
                           zFract="0.28669442"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34626"
                           xFract="0.75192654"
                           y3="4.20115"
                           yFract="0.49776659"
                           z3="4.2513"
                           zFract="0.19132763"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.04131"
                           xFract="0.00489455"
                           y3="2.11263"
                           yFract="0.25031161"
                           z3="8.47825"
                           zFract="0.38155941"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02091"
                           xFract="0.00247749"
                           y3="6.33182"
                           yFract="0.75021564"
                           z3="4.16626"
                           zFract="0.18750045"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.15932"
                           xFract="0.49281043"
                           y3="2.14422"
                           yFract="0.2540545"
                           z3="8.51261"
                           zFract="0.38310576"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22589"
                           xFract="0.50069787"
                           y3="2.11906"
                           yFract="0.25107346"
                           z3="4.26802"
                           zFract="0.19208011"/>
                     <atom elementType="Zn"
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                           x3="4.12896"
                           xFract="0.48921327"
                           y3="6.28968"
                           yFract="0.74522275"
                           z3="8.44831"
                           zFract="0.38021197"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.43151"
                           xFract="0.99899408"
                           y3="2.06283"
                           yFract="0.24441114"
                           z3="6.33525"
                           zFract="0.28511476"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.38861"
                           xFract="0.75694431"
                           y3="6.3352"
                           yFract="0.75061611"
                           z3="9.75518"
                           zFract="0.439027"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01359"
                           xFract="0.00161019"
                           y3="2.11774"
                           yFract="0.25091706"
                           z3="4.20849"
                           zFract="0.18940099"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31825"
                           xFract="0.74860782"
                           y3="0.00558"
                           yFract="0.00066114"
                           z3="4.2301"
                           zFract="0.19037354"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21503"
                           xFract="0.49941114"
                           y3="6.33651"
                           yFract="0.75077133"
                           z3="4.21998"
                           zFract="0.18991809"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20524"
                           xFract="0.49825118"
                           y3="8.4356"
                           yFract="0.99947867"
                           z3="6.3878"
                           zFract="0.28747975"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35047"
                           xFract="0.75242536"
                           y3="2.12645"
                           yFract="0.25194905"
                           z3="6.33099"
                           zFract="0.28492304"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3693"
                           xFract="0.7546564"
                           y3="6.2997"
                           yFract="0.74640995"
                           z3="6.20173"
                           zFract="0.27910576"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11662"
                           xFract="0.25078436"
                           y3="0.00438"
                           yFract="0.00051896"
                           z3="4.23394"
                           zFract="0.19054635"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13398"
                           xFract="0.25284123"
                           y3="4.1999"
                           yFract="0.49761848"
                           z3="4.18927"
                           zFract="0.188536"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31772"
                           xFract="0.74854502"
                           y3="0.09089"
                           yFract="0.01076896"
                           z3="8.37277"
                           zFract="0.37681233"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11382"
                           xFract="0.25045261"
                           y3="2.14165"
                           yFract="0.25375"
                           z3="6.35154"
                           zFract="0.28584788"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10322"
                           xFract="0.24919668"
                           y3="6.30744"
                           yFract="0.74732701"
                           z3="6.30154"
                           zFract="0.28359766"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10643"
                           xFract="0.24957701"
                           y3="0.01388"
                           yFract="0.00164455"
                           z3="8.43345"
                           zFract="0.3795432"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30428"
                           xFract="0.74695261"
                           y3="4.12491"
                           yFract="0.48873341"
                           z3="8.4048"
                           zFract="0.37825383"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02412"
                           xFract="0.00285782"
                           y3="4.24397"
                           yFract="0.50284005"
                           z3="6.3793"
                           zFract="0.28709721"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00092"
                           xFract="0.000109"
                           y3="8.4273"
                           yFract="0.99849526"
                           z3="6.35914"
                           zFract="0.28618992"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04885"
                           xFract="0.24275474"
                           y3="4.23841"
                           yFract="0.50218128"
                           z3="8.62147"
                           zFract="0.38800495"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.17011"
                           xFract="0.02015521"
                           y3="6.24122"
                           yFract="0.73948104"
                           z3="8.5852"
                           zFract="0.38637264"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18541"
                           xFract="0.49590166"
                           y3="4.23206"
                           yFract="0.50142891"
                           z3="6.3737"
                           zFract="0.28684518"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34621"
                           xFract="0.75192062"
                           y3="4.19985"
                           yFract="0.49761256"
                           z3="4.24846"
                           zFract="0.19119982"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.03433"
                           xFract="0.00406754"
                           y3="2.10841"
                           yFract="0.24981161"
                           z3="8.48119"
                           zFract="0.38169172"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02072"
                           xFract="0.00245498"
                           y3="6.33254"
                           yFract="0.75030095"
                           z3="4.16547"
                           zFract="0.1874649"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.16203"
                           xFract="0.49313152"
                           y3="2.14449"
                           yFract="0.25408649"
                           z3="8.51686"
                           zFract="0.38329703"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22432"
                           xFract="0.50051185"
                           y3="2.11838"
                           yFract="0.25099289"
                           z3="4.26897"
                           zFract="0.19212286"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.13465"
                           xFract="0.48988744"
                           y3="6.28803"
                           yFract="0.74502725"
                           z3="8.45151"
                           zFract="0.38035599"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.43245"
                           xFract="0.99910545"
                           y3="2.06494"
                           yFract="0.24466114"
                           z3="6.33279"
                           zFract="0.28500405"/>
                     <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="2.25772"
                           xFract="0.26750237"
                           y3="8.42916"
                           yFract="0.99871564"
                           z3="6.34348"
                           zFract="0.28548515"/>
                     <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="8.40319"
                           xFract="0.99563863"
                           y3="0.05872"
                           yFract="0.00695735"
                           z3="4.30093"
                           zFract="0.19356121"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.4204"
                           xFract="0.99767773"
                           y3="8.40675"
                           yFract="0.99606043"
                           z3="8.44767"
                           zFract="0.38018317"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
                           x3="2.11872"
                           xFract="0.25103318"
                           y3="2.08749"
                           yFract="0.24733294"
                           z3="4.27553"
                           zFract="0.19241809"/>
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                           xFract="0.24760308"
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                           yFract="0.24576422"
                           z3="8.48418"
                           zFract="0.38182628"/>
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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="0.5018519"
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                           yFract="0.23156161"
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                           zFract="0.28675428"/>
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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="0.72895735"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.99789218"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75130569"
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                           yFract="0.23665284"
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                           xFract="0.75435782"
                           y3="2.10994"
                           yFract="0.24999289"
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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="0.99587441"
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                           yFract="0.75561374"
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                           zFract="0.27974077"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.26388981"
                           y3="4.22615"
                           yFract="0.50072867"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.99837322"
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                           xFract="-0.00699171"
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                           y3="6.3300"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75700948"
                           y3="6.33656"
                           yFract="0.75077725"
                           z3="9.7784"
                           zFract="0.44007201"/>
                     <atom elementType="Ni"
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                           xFract="0.00162559"
                           y3="2.11737"
                           yFract="0.25087322"
                           z3="4.21058"
                           zFract="0.18949505"/>
                     <atom elementType="Ni"
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                           x3="6.31793"
                           xFract="0.74856991"
                           y3="0.00627"
                           yFract="0.00074289"
                           z3="4.22851"
                           zFract="0.19030198"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21626"
                           xFract="0.49955687"
                           y3="6.33685"
                           yFract="0.75081161"
                           z3="4.21818"
                           zFract="0.18983708"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20984"
                           xFract="0.49879621"
                           y3="8.43348"
                           yFract="0.99922749"
                           z3="6.38581"
                           zFract="0.28739019"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35071"
                           xFract="0.75245379"
                           y3="2.12659"
                           yFract="0.25196564"
                           z3="6.33642"
                           zFract="0.28516742"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3691"
                           xFract="0.7546327"
                           y3="6.30108"
                           yFract="0.74657346"
                           z3="6.19501"
                           zFract="0.27880333"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11742"
                           xFract="0.25087915"
                           y3="0.00468"
                           yFract="0.0005545"
                           z3="4.23442"
                           zFract="0.19056796"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13465"
                           xFract="0.25292062"
                           y3="4.20006"
                           yFract="0.49763744"
                           z3="4.19044"
                           zFract="0.18858866"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31673"
                           xFract="0.74842773"
                           y3="0.08491"
                           yFract="0.01006043"
                           z3="8.37595"
                           zFract="0.37695545"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1141"
                           xFract="0.25048578"
                           y3="2.14196"
                           yFract="0.25378673"
                           z3="6.35151"
                           zFract="0.28584653"/>
                     <atom elementType="Mg"
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                           x3="2.10516"
                           xFract="0.24942654"
                           y3="6.30935"
                           yFract="0.74755332"
                           z3="6.3048"
                           zFract="0.28374437"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10767"
                           xFract="0.24972393"
                           y3="0.00982"
                           yFract="0.00116351"
                           z3="8.43403"
                           zFract="0.37956931"/>
                     <atom elementType="Mg"
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                           x3="6.3026"
                           xFract="0.74675355"
                           y3="4.12912"
                           yFract="0.48923223"
                           z3="8.40926"
                           zFract="0.37845455"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="0.02343"
                           xFract="0.00277607"
                           y3="4.24276"
                           yFract="0.50269668"
                           z3="6.38026"
                           zFract="0.28714041"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
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                           xFract="-0.00007346"
                           y3="8.4276"
                           yFract="0.99853081"
                           z3="6.36002"
                           zFract="0.28622952"/>
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                           x3="2.04925"
                           xFract="0.24280213"
                           y3="4.24158"
                           yFract="0.50255687"
                           z3="8.62146"
                           zFract="0.3880045"/>
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                           x3="0.16806"
                           xFract="0.01991232"
                           y3="6.23983"
                           yFract="0.73931635"
                           z3="8.58555"
                           zFract="0.38638839"/>
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                           id="a28"
                           x3="4.18485"
                           xFract="0.49583531"
                           y3="4.2322"
                           yFract="0.5014455"
                           z3="6.37564"
                           zFract="0.28693249"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.3461"
                           xFract="0.75190758"
                           y3="4.19924"
                           yFract="0.49754028"
                           z3="4.24688"
                           zFract="0.19112871"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="0.02856"
                           xFract="0.00338389"
                           y3="2.1052"
                           yFract="0.24943128"
                           z3="8.48302"
                           zFract="0.38177408"/>
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                           xFract="0.00238507"
                           y3="6.33312"
                           yFract="0.75036967"
                           z3="4.16501"
                           zFract="0.18744419"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49351422"
                           y3="2.14377"
                           yFract="0.25400118"
                           z3="8.5196"
                           zFract="0.38342034"/>
                     <atom elementType="Zn"
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                           xFract="0.50047038"
                           y3="2.11802"
                           yFract="0.25095024"
                           z3="4.26942"
                           zFract="0.19214311"/>
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                           x3="4.13884"
                           xFract="0.49038389"
                           y3="6.28758"
                           yFract="0.74497393"
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                     <bond atomRefs2="a18 a73" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
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                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a38" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.39097"
                           xFract="0.75722393"
                           y3="6.34112"
                           yFract="0.75131754"
                           z3="9.85607"
                           zFract="0.44356751"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01414"
                           xFract="0.00167536"
                           y3="2.11613"
                           yFract="0.2507263"
                           z3="4.21757"
                           zFract="0.18980963"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31687"
                           xFract="0.74844431"
                           y3="0.0086"
                           yFract="0.00101896"
                           z3="4.22322"
                           zFract="0.19006391"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22039"
                           xFract="0.50004621"
                           y3="6.33797"
                           yFract="0.75094431"
                           z3="4.21216"
                           zFract="0.18956616"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22521"
                           xFract="0.5006173"
                           y3="8.42639"
                           yFract="0.99838744"
                           z3="6.37914"
                           zFract="0.28709001"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35151"
                           xFract="0.75254858"
                           y3="2.12705"
                           yFract="0.25202014"
                           z3="6.35458"
                           zFract="0.2859847"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.36843"
                           xFract="0.75455332"
                           y3="6.3057"
                           yFract="0.74712085"
                           z3="6.17254"
                           zFract="0.27779208"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12012"
                           xFract="0.25119905"
                           y3="0.0057"
                           yFract="0.00067536"
                           z3="4.23606"
                           zFract="0.19064176"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13689"
                           xFract="0.25318602"
                           y3="4.2006"
                           yFract="0.49770142"
                           z3="4.19434"
                           zFract="0.18876418"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31343"
                           xFract="0.74803673"
                           y3="0.0649"
                           yFract="0.00768957"
                           z3="8.38658"
                           zFract="0.37743384"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11504"
                           xFract="0.25059716"
                           y3="2.14299"
                           yFract="0.25390877"
                           z3="6.35144"
                           zFract="0.28584338"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11167"
                           xFract="0.25019787"
                           y3="6.31572"
                           yFract="0.74830806"
                           z3="6.3157"
                           zFract="0.28423492"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11183"
                           xFract="0.25021682"
                           y3="-0.00375"
                           yFract="-0.00044431"
                           z3="8.43594"
                           zFract="0.37965527"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.2970"
                           xFract="0.74609005"
                           y3="4.14319"
                           yFract="0.49089929"
                           z3="8.42417"
                           zFract="0.37912556"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02113"
                           xFract="0.00250355"
                           y3="4.2387"
                           yFract="0.50221564"
                           z3="6.3835"
                           zFract="0.28728623"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0058"
                           xFract="-0.0006872"
                           y3="8.42861"
                           yFract="0.99865047"
                           z3="6.36297"
                           zFract="0.28636229"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05058"
                           xFract="0.24295972"
                           y3="4.25217"
                           yFract="0.50381161"
                           z3="8.62144"
                           zFract="0.3880036"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.16122"
                           xFract="0.0191019"
                           y3="6.23519"
                           yFract="0.73876659"
                           z3="8.58672"
                           zFract="0.38644104"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1830"
                           xFract="0.49561611"
                           y3="4.23265"
                           yFract="0.50149882"
                           z3="6.3821"
                           zFract="0.28722322"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34574"
                           xFract="0.75186493"
                           y3="4.19719"
                           yFract="0.49729739"
                           z3="4.24162"
                           zFract="0.19089199"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00926"
                           xFract="0.00109716"
                           y3="2.09447"
                           yFract="0.24815995"
                           z3="8.48913"
                           zFract="0.38204905"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01815"
                           xFract="0.00215047"
                           y3="6.33509"
                           yFract="0.75060308"
                           z3="4.16346"
                           zFract="0.18737444"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.17607"
                           xFract="0.49479502"
                           y3="2.14136"
                           yFract="0.25371564"
                           z3="8.52876"
                           zFract="0.38383258"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22278"
                           xFract="0.50032938"
                           y3="2.11683"
                           yFract="0.25080924"
                           z3="4.2709"
                           zFract="0.19220972"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.15285"
                           xFract="0.49204384"
                           y3="6.28607"
                           yFract="0.74479502"
                           z3="8.46516"
                           zFract="0.3809703"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.43478"
                           xFract="0.99938152"
                           y3="2.07102"
                           yFract="0.24538152"
                           z3="6.32273"
                           zFract="0.28455131"/>
                     <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="2.25308"
                           xFract="0.26695261"
                           y3="0.00213"
                           yFract="0.00025237"
                           z3="6.33379"
                           zFract="0.28504905"/>
                     <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="8.40197"
                           xFract="0.99549408"
                           y3="0.06325"
                           yFract="0.00749408"
                           z3="4.31101"
                           zFract="0.19401485"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.42204"
                           xFract="0.99787204"
                           y3="8.39229"
                           yFract="0.99434716"
                           z3="8.44251"
                           zFract="0.37995095"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25013033"
                           y3="2.09026"
                           yFract="0.24766114"
                           z3="4.2752"
                           zFract="0.19240324"/>
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                           xFract="0.24587796"
                           y3="2.08645"
                           yFract="0.24720972"
                           z3="8.48342"
                           zFract="0.38179208"/>
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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="0.50170616"
                           y3="1.95778"
                           yFract="0.23196445"
                           z3="6.3684"
                           zFract="0.28660666"/>
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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="0.72856754"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50302962"
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                           yFract="0.99806635"
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                           yFract="0.0044763"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.75188626"
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                           yFract="0.23596445"
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                           zFract="0.19247075"/>
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                           xFract="0.75490877"
                           y3="2.10758"
                           yFract="0.24971327"
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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="0.99557227"
                           y3="6.37585"
                           yFract="0.75543246"
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                           zFract="0.27995905"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.22437"
                           xFract="0.26355095"
                           y3="4.22477"
                           yFract="0.50056517"
                           z3="6.22541"
                           zFract="0.28017147"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
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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="0.7570782"
                           y3="6.34194"
                           yFract="0.75141469"
                           z3="9.87139"
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                           xFract="0.00157346"
                           y3="2.11648"
                           yFract="0.25076777"
                           z3="4.21762"
                           zFract="0.18981188"/>
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                           xFract="0.74863863"
                           y3="0.01014"
                           yFract="0.00120142"
                           z3="4.22371"
                           zFract="0.19008596"/>
                     <atom elementType="Ni"
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                           x3="4.21992"
                           xFract="0.49999052"
                           y3="6.33714"
                           yFract="0.75084597"
                           z3="4.2120"
                           zFract="0.18955896"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           z3="2.10979"
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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="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.50011848"
                           y3="8.42913"
                           yFract="0.99871209"
                           z3="6.37754"
                           zFract="0.287018"/>
                     <atom elementType="Ni"
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                           x3="6.35147"
                           xFract="0.75254384"
                           y3="2.12667"
                           yFract="0.25197512"
                           z3="6.35392"
                           zFract="0.285955"/>
                     <atom elementType="Ni"
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                           x3="6.3687"
                           xFract="0.75458531"
                           y3="6.30452"
                           yFract="0.74698104"
                           z3="6.17571"
                           zFract="0.27793474"/>
                     <atom elementType="Ni"
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                           x3="2.11962"
                           xFract="0.25113981"
                           y3="0.00526"
                           yFract="0.00062322"
                           z3="4.23545"
                           zFract="0.19061431"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13664"
                           xFract="0.2531564"
                           y3="4.20213"
                           yFract="0.4978827"
                           z3="4.19475"
                           zFract="0.18878263"/>
                     <atom elementType="Mg"
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                           x3="6.31361"
                           xFract="0.74805806"
                           y3="0.06176"
                           yFract="0.00731754"
                           z3="8.38745"
                           zFract="0.377473"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11475"
                           xFract="0.2505628"
                           y3="2.14296"
                           yFract="0.25390521"
                           z3="6.35409"
                           zFract="0.28596265"/>
                     <atom elementType="Mg"
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                           x3="2.11259"
                           xFract="0.25030687"
                           y3="6.31525"
                           yFract="0.74825237"
                           z3="6.31524"
                           zFract="0.28421422"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           x3="2.11185"
                           xFract="0.25021919"
                           y3="-0.00279"
                           yFract="-0.00033057"
                           z3="8.43381"
                           zFract="0.37955941"/>
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                           xFract="0.74616114"
                           y3="4.14566"
                           yFract="0.49119194"
                           z3="8.4266"
                           zFract="0.37923492"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00249289"
                           y3="4.23845"
                           yFract="0.50218602"
                           z3="6.38381"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.28631323"/>
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                           y3="4.25193"
                           yFract="0.50378318"
                           z3="8.62057"
                           zFract="0.38796445"/>
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                           xFract="0.01905213"
                           y3="6.23707"
                           yFract="0.73898934"
                           z3="8.58678"
                           zFract="0.38644374"/>
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                           xFract="0.49567299"
                           y3="4.23258"
                           yFract="0.50149052"
                           z3="6.38198"
                           zFract="0.28721782"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7518673"
                           y3="4.19641"
                           yFract="0.49720498"
                           z3="4.24316"
                           zFract="0.1909613"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00120972"
                           y3="2.09335"
                           yFract="0.24802725"
                           z3="8.48872"
                           zFract="0.3820306"/>
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                           xFract="0.00224289"
                           y3="6.33526"
                           yFract="0.75062322"
                           z3="4.16433"
                           zFract="0.18741359"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a16 a59" order="S"/>
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                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a38" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
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                     <bond atomRefs2="a26 a71" order="S"/>
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                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.38727"
                           xFract="0.75678555"
                           y3="6.3436"
                           yFract="0.75161137"
                           z3="9.90214"
                           zFract="0.44564086"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01155"
                           xFract="0.00136848"
                           y3="2.11717"
                           yFract="0.25084953"
                           z3="4.21772"
                           zFract="0.18981638"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32181"
                           xFract="0.74902962"
                           y3="0.01323"
                           yFract="0.00156754"
                           z3="4.22469"
                           zFract="0.19013006"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21898"
                           xFract="0.49987915"
                           y3="6.33548"
                           yFract="0.75064929"
                           z3="4.21168"
                           zFract="0.18954455"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21255"
                           xFract="0.4991173"
                           y3="8.43463"
                           yFract="0.99936374"
                           z3="6.37432"
                           zFract="0.28687309"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35137"
                           xFract="0.75253199"
                           y3="2.12593"
                           yFract="0.25188744"
                           z3="6.35258"
                           zFract="0.28589469"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.36923"
                           xFract="0.7546481"
                           y3="6.30215"
                           yFract="0.74670024"
                           z3="6.18208"
                           zFract="0.27822142"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11861"
                           xFract="0.25102014"
                           y3="0.00438"
                           yFract="0.00051896"
                           z3="4.23423"
                           zFract="0.19055941"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13613"
                           xFract="0.25309597"
                           y3="4.2052"
                           yFract="0.49824645"
                           z3="4.19559"
                           zFract="0.18882043"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31396"
                           xFract="0.74809953"
                           y3="0.05547"
                           yFract="0.00657227"
                           z3="8.3892"
                           zFract="0.37755176"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11417"
                           xFract="0.25049408"
                           y3="2.14291"
                           yFract="0.25389929"
                           z3="6.35941"
                           zFract="0.28620207"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11444"
                           xFract="0.25052607"
                           y3="6.31429"
                           yFract="0.74813863"
                           z3="6.31433"
                           zFract="0.28417327"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11189"
                           xFract="0.25022393"
                           y3="-0.00085"
                           yFract="-0.00010071"
                           z3="8.42955"
                           zFract="0.37936769"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.29881"
                           xFract="0.7463045"
                           y3="4.15063"
                           yFract="0.49178081"
                           z3="8.43148"
                           zFract="0.37945455"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02087"
                           xFract="0.00247275"
                           y3="4.23795"
                           yFract="0.50212678"
                           z3="6.38443"
                           zFract="0.28732808"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00646"
                           xFract="-0.0007654"
                           y3="8.42987"
                           yFract="0.99879976"
                           z3="6.3597"
                           zFract="0.28621512"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0551"
                           xFract="0.24349526"
                           y3="4.25145"
                           yFract="0.5037263"
                           z3="8.61883"
                           zFract="0.38788614"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.15995"
                           xFract="0.01895142"
                           y3="6.24084"
                           yFract="0.73943602"
                           z3="8.58692"
                           zFract="0.38645005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18446"
                           xFract="0.4957891"
                           y3="4.23243"
                           yFract="0.50147275"
                           z3="6.38172"
                           zFract="0.28720612"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34581"
                           xFract="0.75187322"
                           y3="4.19484"
                           yFract="0.49701896"
                           z3="4.24626"
                           zFract="0.19110081"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01211"
                           xFract="0.00143483"
                           y3="2.0911"
                           yFract="0.24776066"
                           z3="8.48792"
                           zFract="0.3819946"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02049"
                           xFract="0.00242773"
                           y3="6.3356"
                           yFract="0.75066351"
                           z3="4.16607"
                           zFract="0.1874919"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.1742"
                           xFract="0.49457346"
                           y3="2.13525"
                           yFract="0.25299171"
                           z3="8.52643"
                           zFract="0.38372772"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22648"
                           xFract="0.50076777"
                           y3="2.11834"
                           yFract="0.25098815"
                           z3="4.27138"
                           zFract="0.19223132"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.15989"
                           xFract="0.49287796"
                           y3="6.28879"
                           yFract="0.7451173"
                           z3="8.47239"
                           zFract="0.38129568"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.43057"
                           xFract="0.9988827"
                           y3="2.07227"
                           yFract="0.24552962"
                           z3="6.32224"
                           zFract="0.28452925"/>
                     <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="2.25897"
                           xFract="0.26765047"
                           y3="0.00179"
                           yFract="0.00021209"
                           z3="6.33433"
                           zFract="0.28507336"/>
                     <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="8.39985"
                           xFract="0.99524289"
                           y3="0.06297"
                           yFract="0.0074609"
                           z3="4.31685"
                           zFract="0.19427768"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41984"
                           xFract="0.99761137"
                           y3="8.37824"
                           yFract="0.99268246"
                           z3="8.44339"
                           zFract="0.37999055"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25001659"
                           y3="2.09155"
                           yFract="0.24781398"
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                           zFract="0.19230963"/>
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                           xFract="0.24431635"
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                           yFract="0.24752251"
                           z3="8.4848"
                           zFract="0.38185419"/>
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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="0.50219076"
                           y3="1.95753"
                           yFract="0.23193483"
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                           zFract="0.28660171"/>
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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="-0.04034"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50315521"
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                           yFract="0.99805569"
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                           xFract="0.50074763"
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                           yFract="0.00474882"
                           z3="8.58277"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75181991"
                           y3="1.9892"
                           yFract="0.2356872"
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                           xFract="0.75491351"
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                           yFract="0.24943483"
                           z3="8.50454"
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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="0.99595972"
                           y3="6.37426"
                           yFract="0.75524408"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.20">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75656635"
                           y3="6.34407"
                           yFract="0.75166706"
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                           y3="0.01387"
                           yFract="0.00164336"
                           z3="4.22531"
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                           xFract="0.49986019"
                           y3="6.33502"
                           yFract="0.75059479"
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                           y3="4.2200"
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                           y3="2.1100"
                           yFract="0.2500"
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                     <atom elementType="Ni"
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                           xFract="0.49892062"
                           y3="8.43598"
                           yFract="0.9995237"
                           z3="6.37347"
                           zFract="0.28683483"/>
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                           yFract="0.25185427"
                           z3="6.35202"
                           zFract="0.28586949"/>
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                           xFract="0.75466706"
                           y3="6.3014"
                           yFract="0.74661137"
                           z3="6.18442"
                           zFract="0.27832673"/>
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                           xFract="0.25096919"
                           y3="0.00423"
                           yFract="0.00050118"
                           z3="4.23368"
                           zFract="0.19053465"/>
                     <atom elementType="Mg"
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                           xFract="0.25306635"
                           y3="4.20607"
                           yFract="0.49834953"
                           z3="4.19576"
                           zFract="0.18882808"/>
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                           y3="0.05393"
                           yFract="0.00638981"
                           z3="8.38971"
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                           xFract="0.2500"
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                           yFract="0.0000"
                           z3="0.0000"
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                           z3="2.10979"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.14312"
                           yFract="0.25392417"
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                           xFract="0.25058886"
                           y3="6.31371"
                           yFract="0.74806991"
                           z3="6.31398"
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.37930378"/>
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                           y3="4.15172"
                           yFract="0.49190995"
                           z3="8.43318"
                           zFract="0.37953105"/>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.23793"
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                           yFract="0.0000"
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                           yFract="0.7396019"
                           z3="8.58707"
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                           xFract="0.49581754"
                           y3="4.23243"
                           yFract="0.50147275"
                           z3="6.38158"
                           zFract="0.28719982"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.75187796"
                           y3="4.19444"
                           yFract="0.49697156"
                           z3="4.24758"
                           zFract="0.19116022"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.00150829"
                           y3="2.09064"
                           yFract="0.24770616"
                           z3="8.4875"
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                           y3="6.33563"
                           yFract="0.75066706"
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                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a38" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
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                     <bond atomRefs2="a33 a68" order="S"/>
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                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
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                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.37937"
                           xFract="0.75584953"
                           y3="6.34559"
                           yFract="0.75184716"
                           z3="9.92124"
                           zFract="0.44650045"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00952"
                           xFract="0.00112796"
                           y3="2.11837"
                           yFract="0.25099171"
                           z3="4.21701"
                           zFract="0.18978443"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32604"
                           xFract="0.74953081"
                           y3="0.01598"
                           yFract="0.00189336"
                           z3="4.22734"
                           zFract="0.19024932"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2183"
                           xFract="0.49979858"
                           y3="6.33352"
                           yFract="0.75041706"
                           z3="4.21243"
                           zFract="0.18957831"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20547"
                           xFract="0.49827844"
                           y3="0.00039"
                           yFract="0.00004621"
                           z3="6.37068"
                           zFract="0.28670927"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3511"
                           xFract="0.7525"
                           y3="2.12474"
                           yFract="0.25174645"
                           z3="6.3502"
                           zFract="0.28578758"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.36992"
                           xFract="0.75472986"
                           y3="6.29895"
                           yFract="0.74632109"
                           z3="6.19206"
                           zFract="0.27867057"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11678"
                           xFract="0.25080332"
                           y3="0.00374"
                           yFract="0.00044313"
                           z3="4.23189"
                           zFract="0.1904541"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13507"
                           xFract="0.25297038"
                           y3="4.20893"
                           yFract="0.49868839"
                           z3="4.19633"
                           zFract="0.18885374"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3154"
                           xFract="0.74827014"
                           y3="0.04889"
                           yFract="0.00579265"
                           z3="8.39137"
                           zFract="0.37764941"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11279"
                           xFract="0.25033057"
                           y3="2.14382"
                           yFract="0.25400711"
                           z3="6.36563"
                           zFract="0.286482"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11673"
                           xFract="0.25079739"
                           y3="6.31181"
                           yFract="0.74784479"
                           z3="6.31286"
                           zFract="0.28410711"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11125"
                           xFract="0.2501481"
                           y3="0.00163"
                           yFract="0.00019313"
                           z3="8.42348"
                           zFract="0.37909451"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30131"
                           xFract="0.74660071"
                           y3="4.1553"
                           yFract="0.49233412"
                           z3="8.43873"
                           zFract="0.37978083"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02078"
                           xFract="0.00246209"
                           y3="4.23788"
                           yFract="0.50211848"
                           z3="6.38567"
                           zFract="0.28738389"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0070"
                           xFract="-0.00082938"
                           y3="8.43049"
                           yFract="0.99887322"
                           z3="6.35705"
                           zFract="0.28609586"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05912"
                           xFract="0.24397156"
                           y3="4.25008"
                           yFract="0.50356398"
                           z3="8.61649"
                           zFract="0.38778083"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.1586"
                           xFract="0.01879147"
                           y3="6.24681"
                           yFract="0.74014336"
                           z3="8.58756"
                           zFract="0.38647885"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18551"
                           xFract="0.49591351"
                           y3="4.23242"
                           yFract="0.50147156"
                           z3="6.38111"
                           zFract="0.28717867"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34598"
                           xFract="0.75189336"
                           y3="4.19314"
                           yFract="0.49681754"
                           z3="4.2519"
                           zFract="0.19135464"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01475"
                           xFract="0.00174763"
                           y3="2.08913"
                           yFract="0.24752725"
                           z3="8.48614"
                           zFract="0.38191449"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0223"
                           xFract="0.00264218"
                           y3="6.33576"
                           yFract="0.75068246"
                           z3="4.16906"
                           zFract="0.18762646"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.17214"
                           xFract="0.49432938"
                           y3="2.13017"
                           yFract="0.25238981"
                           z3="8.52319"
                           zFract="0.38358191"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22953"
                           xFract="0.50112915"
                           y3="2.12005"
                           yFract="0.25119076"
                           z3="4.27128"
                           zFract="0.19222682"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.16303"
                           xFract="0.49325"
                           y3="6.29188"
                           yFract="0.74548341"
                           z3="8.47863"
                           zFract="0.38157651"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42673"
                           xFract="0.99842773"
                           y3="2.07318"
                           yFract="0.24563744"
                           z3="6.3230"
                           zFract="0.28456346"/>
                     <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="2.26294"
                           xFract="0.26812085"
                           y3="0.00101"
                           yFract="0.00011967"
                           z3="6.33575"
                           zFract="0.28513726"/>
                     <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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                           x3="8.39795"
                           xFract="0.99501777"
                           y3="0.06245"
                           yFract="0.00739929"
                           z3="4.32166"
                           zFract="0.19449415"/>
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                           id="a48"
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                           xFract="0.99741588"
                           y3="8.3653"
                           yFract="0.99114929"
                           z3="8.44415"
                           zFract="0.38002475"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25001066"
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                           yFract="0.24790995"
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                           xFract="0.24301896"
                           y3="2.08964"
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                           zFract="0.38191314"/>
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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="0.50249645"
                           y3="1.95818"
                           yFract="0.23201185"
                           z3="6.36861"
                           zFract="0.28661611"/>
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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="0.72961137"
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                           yFract="-0.00477962"
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                           zFract="0.28683708"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50332346"
                           y3="8.42348"
                           yFract="0.99804265"
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                           xFract="0.50133886"
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                           yFract="0.00476422"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           x3="6.34451"
                           xFract="0.75171919"
                           y3="1.98783"
                           yFract="0.23552488"
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                           zFract="0.19307246"/>
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                           xFract="0.7550154"
                           y3="2.10347"
                           yFract="0.2492263"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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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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                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a40 a71" order="S"/>
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                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.36363"
                           xFract="0.7539846"
                           y3="6.34852"
                           yFract="0.75219431"
                           z3="9.96483"
                           zFract="0.4484622"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00979"
                           xFract="0.00115995"
                           y3="2.12061"
                           yFract="0.25125711"
                           z3="4.21368"
                           zFract="0.18963456"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32754"
                           xFract="0.74970853"
                           y3="0.01041"
                           yFract="0.00123341"
                           z3="4.23538"
                           zFract="0.19061116"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22322"
                           xFract="0.50038152"
                           y3="6.33386"
                           yFract="0.75045735"
                           z3="4.21823"
                           zFract="0.18983933"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22791"
                           xFract="0.5009372"
                           y3="-0.00628"
                           yFract="-0.00074408"
                           z3="6.37057"
                           zFract="0.28670432"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35045"
                           xFract="0.75242299"
                           y3="2.12289"
                           yFract="0.25152725"
                           z3="6.35247"
                           zFract="0.28588974"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37047"
                           xFract="0.75479502"
                           y3="6.29775"
                           yFract="0.74617891"
                           z3="6.20145"
                           zFract="0.27909316"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11345"
                           xFract="0.25040877"
                           y3="0.00709"
                           yFract="0.00084005"
                           z3="4.22704"
                           zFract="0.19023582"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13267"
                           xFract="0.25268602"
                           y3="4.20981"
                           yFract="0.49879265"
                           z3="4.19554"
                           zFract="0.18881818"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32181"
                           xFract="0.74902962"
                           y3="0.04704"
                           yFract="0.00557346"
                           z3="8.39838"
                           zFract="0.3779649"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1079"
                           xFract="0.24975118"
                           y3="2.15086"
                           yFract="0.25484123"
                           z3="6.3650"
                           zFract="0.28645365"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12015"
                           xFract="0.25120261"
                           y3="6.30487"
                           yFract="0.74702251"
                           z3="6.31473"
                           zFract="0.28419127"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10778"
                           xFract="0.24973697"
                           y3="-0.00243"
                           yFract="-0.00028791"
                           z3="8.41606"
                           zFract="0.37876058"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3075"
                           xFract="0.74733412"
                           y3="4.15269"
                           yFract="0.49202488"
                           z3="8.45648"
                           zFract="0.38057966"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02071"
                           xFract="0.00245379"
                           y3="4.24051"
                           yFract="0.50243009"
                           z3="6.39078"
                           zFract="0.28761386"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00879"
                           xFract="-0.00104147"
                           y3="8.4279"
                           yFract="0.99856635"
                           z3="6.35793"
                           zFract="0.28613546"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.06266"
                           xFract="0.244391"
                           y3="4.24827"
                           yFract="0.50334953"
                           z3="8.61475"
                           zFract="0.38770252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.15268"
                           xFract="0.01809005"
                           y3="6.25647"
                           yFract="0.74128791"
                           z3="8.59223"
                           zFract="0.38668902"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18471"
                           xFract="0.49581872"
                           y3="4.2339"
                           yFract="0.50164692"
                           z3="6.38151"
                           zFract="0.28719667"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34667"
                           xFract="0.75197512"
                           y3="4.19389"
                           yFract="0.4969064"
                           z3="4.2646"
                           zFract="0.19192619"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00989"
                           xFract="0.0011718"
                           y3="2.09058"
                           yFract="0.24769905"
                           z3="8.48232"
                           zFract="0.38174257"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02105"
                           xFract="0.00249408"
                           y3="6.3349"
                           yFract="0.75058057"
                           z3="4.17484"
                           zFract="0.18788659"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.17204"
                           xFract="0.49431754"
                           y3="2.12724"
                           yFract="0.25204265"
                           z3="8.51613"
                           zFract="0.38326418"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22996"
                           xFract="0.50118009"
                           y3="2.12312"
                           yFract="0.2515545"
                           z3="4.26832"
                           zFract="0.19209361"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.15376"
                           xFract="0.49215166"
                           y3="6.29776"
                           yFract="0.74618009"
                           z3="8.48841"
                           zFract="0.38201665"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42324"
                           xFract="0.99801422"
                           y3="2.07428"
                           yFract="0.24576777"
                           z3="6.32814"
                           zFract="0.28479478"/>
                     <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="2.25765"
                           xFract="0.26749408"
                           y3="0.00067"
                           yFract="0.00007938"
                           z3="6.33942"
                           zFract="0.28530243"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="8.39586"
                           xFract="0.99477014"
                           y3="0.06147"
                           yFract="0.00728318"
                           z3="4.32681"
                           zFract="0.19472592"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41843"
                           xFract="0.99744431"
                           y3="8.3466"
                           yFract="0.98893365"
                           z3="8.44249"
                           zFract="0.37995005"/>
                     <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="0.25031398"
                           y3="2.09207"
                           yFract="0.24787559"
                           z3="4.27458"
                           zFract="0.19237534"/>
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                           xFract="0.24198104"
                           y3="2.08233"
                           yFract="0.24672156"
                           z3="8.48743"
                           zFract="0.38197255"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a53"
                           x3="4.23695"
                           xFract="0.50200829"
                           y3="1.96511"
                           yFract="0.23283294"
                           z3="6.37074"
                           zFract="0.28671197"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.72875355"
                           y3="-0.04136"
                           yFract="-0.00490047"
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                           zFract="0.28715212"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.25249"
                           xFract="0.50384953"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.35676"
                           xFract="0.75317062"
                           y3="6.34964"
                           yFract="0.75232701"
                           z3="9.98853"
                           zFract="0.4495288"/>
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                           xFract="0.00116114"
                           y3="2.12043"
                           yFract="0.25123578"
                           z3="4.21357"
                           zFract="0.18962961"/>
                     <atom elementType="Ni"
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                           x3="6.32685"
                           xFract="0.74962678"
                           y3="0.0106"
                           yFract="0.00125592"
                           z3="4.23742"
                           zFract="0.19070297"/>
                     <atom elementType="Ni"
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                           x3="4.22536"
                           xFract="0.50063507"
                           y3="6.33495"
                           yFract="0.75058649"
                           z3="4.22086"
                           zFract="0.1899577"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2246"
                           xFract="0.50054502"
                           y3="-0.00603"
                           yFract="-0.00071445"
                           z3="6.37322"
                           zFract="0.28682358"/>
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                           x3="6.34976"
                           xFract="0.75234123"
                           y3="2.12368"
                           yFract="0.25162085"
                           z3="6.3560"
                           zFract="0.2860486"/>
                     <atom elementType="Ni"
                           id="a10"
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                           xFract="0.7548827"
                           y3="6.29722"
                           yFract="0.74611611"
                           z3="6.20316"
                           zFract="0.27917012"/>
                     <atom elementType="Ni"
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                           x3="2.11368"
                           xFract="0.25043602"
                           y3="0.00823"
                           yFract="0.00097512"
                           z3="4.22842"
                           zFract="0.19029793"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13222"
                           xFract="0.2526327"
                           y3="4.20909"
                           yFract="0.49870735"
                           z3="4.19443"
                           zFract="0.18876823"/>
                     <atom elementType="Mg"
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                           x3="6.32379"
                           xFract="0.74926422"
                           y3="0.0471"
                           yFract="0.00558057"
                           z3="8.40406"
                           zFract="0.37822052"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24956991"
                           y3="2.15154"
                           yFract="0.2549218"
                           z3="6.36291"
                           zFract="0.28635959"/>
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                           xFract="0.25130332"
                           y3="6.30439"
                           yFract="0.74696564"
                           z3="6.31716"
                           zFract="0.28430063"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24960308"
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                           yFract="-0.00065284"
                           z3="8.41427"
                           zFract="0.37868002"/>
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                           xFract="0.74747512"
                           y3="4.15154"
                           yFract="0.49188863"
                           z3="8.46381"
                           zFract="0.38090954"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00237322"
                           y3="4.24225"
                           yFract="0.50263626"
                           z3="6.39302"
                           zFract="0.28771467"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           yFract="0.99833649"
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                           xFract="0.24437678"
                           y3="4.24764"
                           yFract="0.50327488"
                           z3="8.61576"
                           zFract="0.38774797"/>
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                           xFract="0.01764929"
                           y3="6.25917"
                           yFract="0.74160782"
                           z3="8.59584"
                           zFract="0.38685149"/>
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                           xFract="0.4958981"
                           y3="4.23459"
                           yFract="0.50172867"
                           z3="6.38335"
                           zFract="0.28727948"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75197156"
                           y3="4.19488"
                           yFract="0.4970237"
                           z3="4.2690"
                           zFract="0.19212421"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0009218"
                           y3="2.09237"
                           yFract="0.24791114"
                           z3="8.48135"
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                           xFract="0.0000"
                           y3="4.2200"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a40 a71" order="S"/>
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                     <bond atomRefs2="a41 a74" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.35344"
                           xFract="0.75277725"
                           y3="6.34998"
                           yFract="0.7523673"
                           z3="9.99379"
                           zFract="0.44976553"/>
                     <atom elementType="Ni"
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                           x3="0.00971"
                           xFract="0.00115047"
                           y3="2.12024"
                           yFract="0.25121327"
                           z3="4.21372"
                           zFract="0.18963636"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32648"
                           xFract="0.74958294"
                           y3="0.01095"
                           yFract="0.00129739"
                           z3="4.23814"
                           zFract="0.19073537"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22608"
                           xFract="0.50072038"
                           y3="6.33541"
                           yFract="0.750641"
                           z3="4.22185"
                           zFract="0.19000225"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22256"
                           xFract="0.50030332"
                           y3="-0.00564"
                           yFract="-0.00066825"
                           z3="6.37448"
                           zFract="0.28688029"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34949"
                           xFract="0.75230924"
                           y3="2.12411"
                           yFract="0.2516718"
                           z3="6.35751"
                           zFract="0.28611656"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37153"
                           xFract="0.75492062"
                           y3="6.29706"
                           yFract="0.74609716"
                           z3="6.20376"
                           zFract="0.27919712"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11393"
                           xFract="0.25046564"
                           y3="0.00852"
                           yFract="0.00100948"
                           z3="4.22922"
                           zFract="0.19033393"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13215"
                           xFract="0.25262441"
                           y3="4.20879"
                           yFract="0.4986718"
                           z3="4.19397"
                           zFract="0.18874752"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32436"
                           xFract="0.74933175"
                           y3="0.04712"
                           yFract="0.00558294"
                           z3="8.40635"
                           zFract="0.37832358"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10586"
                           xFract="0.24950948"
                           y3="2.15154"
                           yFract="0.2549218"
                           z3="6.36206"
                           zFract="0.28632133"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12127"
                           xFract="0.25133531"
                           y3="6.30438"
                           yFract="0.74696445"
                           z3="6.31815"
                           zFract="0.28434518"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10624"
                           xFract="0.2495545"
                           y3="-0.00669"
                           yFract="-0.00079265"
                           z3="8.41382"
                           zFract="0.37865977"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30897"
                           xFract="0.74750829"
                           y3="4.15119"
                           yFract="0.49184716"
                           z3="8.46649"
                           zFract="0.38103015"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01972"
                           xFract="0.00233649"
                           y3="4.24296"
                           yFract="0.50272038"
                           z3="6.39379"
                           zFract="0.28774932"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00801"
                           xFract="-0.00094905"
                           y3="8.42515"
                           yFract="0.99824052"
                           z3="6.36038"
                           zFract="0.28624572"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.06234"
                           xFract="0.24435308"
                           y3="4.24741"
                           yFract="0.50324763"
                           z3="8.61632"
                           zFract="0.38777318"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.14745"
                           xFract="0.01747038"
                           y3="6.26006"
                           yFract="0.74171327"
                           z3="8.59741"
                           zFract="0.38692214"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18576"
                           xFract="0.49594313"
                           y3="4.23488"
                           yFract="0.50176303"
                           z3="6.38423"
                           zFract="0.28731908"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34658"
                           xFract="0.75196445"
                           y3="4.1953"
                           yFract="0.49707346"
                           z3="4.27052"
                           zFract="0.19219262"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00722"
                           xFract="0.00085545"
                           y3="2.09316"
                           yFract="0.24800474"
                           z3="8.48105"
                           zFract="0.38168542"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01985"
                           xFract="0.0023519"
                           y3="6.33423"
                           yFract="0.75050118"
                           z3="4.17555"
                           zFract="0.18791854"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.17156"
                           xFract="0.49426066"
                           y3="2.12705"
                           yFract="0.25202014"
                           z3="8.51284"
                           zFract="0.38311611"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22879"
                           xFract="0.50104147"
                           y3="2.12338"
                           yFract="0.25158531"
                           z3="4.26768"
                           zFract="0.19206481"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.15143"
                           xFract="0.49187559"
                           y3="6.29897"
                           yFract="0.74632346"
                           z3="8.49629"
                           zFract="0.38237129"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42292"
                           xFract="0.9979763"
                           y3="2.07479"
                           yFract="0.2458282"
                           z3="6.33113"
                           zFract="0.28492934"/>
                     <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="2.26009"
                           xFract="0.26778318"
                           y3="-0.00007"
                           yFract="-0.00000829"
                           z3="6.3388"
                           zFract="0.28527453"/>
                     <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="8.39507"
                           xFract="0.99467654"
                           y3="0.06185"
                           yFract="0.0073282"
                           z3="4.32799"
                           zFract="0.19477903"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41847"
                           xFract="0.99744905"
                           y3="8.34088"
                           yFract="0.98825592"
                           z3="8.43989"
                           zFract="0.37983303"/>
                     <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="2.11305"
                           xFract="0.25036137"
                           y3="2.09282"
                           yFract="0.24796445"
                           z3="4.27576"
                           zFract="0.19242844"/>
                     <atom elementType="O"
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                           x3="2.04087"
                           xFract="0.24180924"
                           y3="2.07769"
                           yFract="0.2461718"
                           z3="8.48742"
                           zFract="0.3819721"/>
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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="4.23517"
                           xFract="0.50179739"
                           y3="1.96606"
                           yFract="0.2329455"
                           z3="6.37246"
                           zFract="0.28678938"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.32357"
                           xFract="0.74923815"
                           y3="6.35304"
                           yFract="0.75272986"
                           z3="10.04114"
                           zFract="0.45189649"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00887"
                           xFract="0.00105095"
                           y3="2.11855"
                           yFract="0.25101303"
                           z3="4.2151"
                           zFract="0.18969847"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32314"
                           xFract="0.7491872"
                           y3="0.01412"
                           yFract="0.00167299"
                           z3="4.24454"
                           zFract="0.1910234"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23257"
                           xFract="0.50148934"
                           y3="6.33964"
                           yFract="0.75114218"
                           z3="4.23069"
                           zFract="0.19040009"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20421"
                           xFract="0.49812915"
                           y3="-0.00214"
                           yFract="-0.00025355"
                           z3="6.38584"
                           zFract="0.28739154"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34703"
                           xFract="0.75201777"
                           y3="2.12798"
                           yFract="0.25213033"
                           z3="6.37107"
                           zFract="0.28672682"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37441"
                           xFract="0.75526185"
                           y3="6.29566"
                           yFract="0.74593128"
                           z3="6.2092"
                           zFract="0.27944194"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1162"
                           xFract="0.2507346"
                           y3="0.01115"
                           yFract="0.00132109"
                           z3="4.23647"
                           zFract="0.19066022"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13149"
                           xFract="0.25254621"
                           y3="4.20612"
                           yFract="0.49835545"
                           z3="4.18992"
                           zFract="0.18856526"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3295"
                           xFract="0.74994076"
                           y3="0.04731"
                           yFract="0.00560545"
                           z3="8.42689"
                           zFract="0.37924797"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10124"
                           xFract="0.24896209"
                           y3="2.15154"
                           yFract="0.2549218"
                           z3="6.35443"
                           zFract="0.28597795"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1237"
                           xFract="0.25162322"
                           y3="6.30429"
                           yFract="0.74695379"
                           z3="6.32701"
                           zFract="0.28474392"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10257"
                           xFract="0.24911967"
                           y3="-0.0173"
                           yFract="-0.00204976"
                           z3="8.40973"
                           zFract="0.3784757"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31151"
                           xFract="0.74780924"
                           y3="4.14805"
                           yFract="0.49147512"
                           z3="8.49062"
                           zFract="0.38211611"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01696"
                           xFract="0.00200948"
                           y3="4.24939"
                           yFract="0.50348223"
                           z3="6.4007"
                           zFract="0.28806031"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0056"
                           xFract="-0.00066351"
                           y3="8.4179"
                           yFract="0.99738152"
                           z3="6.36671"
                           zFract="0.2865306"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.06051"
                           xFract="0.24413626"
                           y3="4.24537"
                           yFract="0.50300592"
                           z3="8.62133"
                           zFract="0.38799865"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.13386"
                           xFract="0.01586019"
                           y3="6.26806"
                           yFract="0.74266114"
                           z3="8.61153"
                           zFract="0.38755761"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18911"
                           xFract="0.49634005"
                           y3="4.2374"
                           yFract="0.50206161"
                           z3="6.39219"
                           zFract="0.28767732"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34608"
                           xFract="0.75190521"
                           y3="4.19901"
                           yFract="0.49751303"
                           z3="4.28415"
                           zFract="0.19280603"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00222"
                           xFract="0.00026303"
                           y3="2.10023"
                           yFract="0.24884242"
                           z3="8.47834"
                           zFract="0.38156346"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01708"
                           xFract="0.0020237"
                           y3="6.3327"
                           yFract="0.75031991"
                           z3="4.17576"
                           zFract="0.18792799"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.16958"
                           xFract="0.49402607"
                           y3="2.12685"
                           yFract="0.25199645"
                           z3="8.50536"
                           zFract="0.38277948"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22573"
                           xFract="0.50067891"
                           y3="2.12337"
                           yFract="0.25158412"
                           z3="4.2668"
                           zFract="0.1920252"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.14784"
                           xFract="0.49145024"
                           y3="6.30068"
                           yFract="0.74652607"
                           z3="8.51677"
                           zFract="0.38329298"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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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                           x3="8.42286"
                           xFract="0.99796919"
                           y3="2.07611"
                           yFract="0.2459846"
                           z3="6.33838"
                           zFract="0.28525563"/>
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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="2.26761"
                           xFract="0.26867417"
                           y3="-0.00228"
                           yFract="-0.00027014"
                           z3="6.33601"
                           zFract="0.28514896"/>
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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="0.99448578"
                           y3="0.06329"
                           yFract="0.00749882"
                           z3="4.33027"
                           zFract="0.19488164"/>
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                           xFract="0.99746919"
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                           yFract="0.98679028"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.7503981"
                           y3="6.35204"
                           yFract="0.75261137"
                           z3="10.02563"
                           zFract="0.45119847"/>
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                           x3="0.00915"
                           xFract="0.00108412"
                           y3="2.11911"
                           yFract="0.25107938"
                           z3="4.21465"
                           zFract="0.18967822"/>
                     <atom elementType="Ni"
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                           x3="6.32424"
                           xFract="0.74931754"
                           y3="0.01308"
                           yFract="0.00154976"
                           z3="4.24245"
                           zFract="0.19092934"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23044"
                           xFract="0.50123697"
                           y3="6.33825"
                           yFract="0.75097749"
                           z3="4.22779"
                           zFract="0.19026958"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21022"
                           xFract="0.49884123"
                           y3="-0.00329"
                           yFract="-0.00038981"
                           z3="6.38212"
                           zFract="0.28722412"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34784"
                           xFract="0.75211374"
                           y3="2.12672"
                           yFract="0.25198104"
                           z3="6.36663"
                           zFract="0.286527"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37347"
                           xFract="0.75515047"
                           y3="6.29612"
                           yFract="0.74598578"
                           z3="6.20742"
                           zFract="0.27936184"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11546"
                           xFract="0.25064692"
                           y3="0.01029"
                           yFract="0.00121919"
                           z3="4.2341"
                           zFract="0.19055356"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13171"
                           xFract="0.25257227"
                           y3="4.20699"
                           yFract="0.49845853"
                           z3="4.19125"
                           zFract="0.18862511"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32781"
                           xFract="0.74974052"
                           y3="0.04725"
                           yFract="0.00559834"
                           z3="8.42016"
                           zFract="0.37894509"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10275"
                           xFract="0.249141"
                           y3="2.15154"
                           yFract="0.2549218"
                           z3="6.35693"
                           zFract="0.28609046"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1229"
                           xFract="0.25152844"
                           y3="6.30432"
                           yFract="0.74695735"
                           z3="6.32411"
                           zFract="0.28461341"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10377"
                           xFract="0.24926185"
                           y3="-0.01383"
                           yFract="-0.00163863"
                           z3="8.41107"
                           zFract="0.378536"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31068"
                           xFract="0.7477109"
                           y3="4.14908"
                           yFract="0.49159716"
                           z3="8.48272"
                           zFract="0.38176058"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01786"
                           xFract="0.00211611"
                           y3="4.24729"
                           yFract="0.50323341"
                           z3="6.39844"
                           zFract="0.2879586"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00639"
                           xFract="-0.00075711"
                           y3="8.42027"
                           yFract="0.99766232"
                           z3="6.36464"
                           zFract="0.28643744"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.06111"
                           xFract="0.24420735"
                           y3="4.24604"
                           yFract="0.50308531"
                           z3="8.61969"
                           zFract="0.38792484"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.13831"
                           xFract="0.01638744"
                           y3="6.26544"
                           yFract="0.74235071"
                           z3="8.60691"
                           zFract="0.38734968"/>
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                           id="a28"
                           x3="4.18801"
                           xFract="0.49620972"
                           y3="4.23657"
                           yFract="0.50196327"
                           z3="6.38958"
                           zFract="0.28755986"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34624"
                           xFract="0.75192417"
                           y3="4.19779"
                           yFract="0.49736848"
                           z3="4.27969"
                           zFract="0.19260531"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00386"
                           xFract="0.00045735"
                           y3="2.09791"
                           yFract="0.24856754"
                           z3="8.47922"
                           zFract="0.38160306"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01799"
                           xFract="0.00213152"
                           y3="6.3332"
                           yFract="0.75037915"
                           z3="4.17569"
                           zFract="0.18792484"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49410308"
                           y3="2.12691"
                           yFract="0.25200355"
                           z3="8.50781"
                           zFract="0.38288974"/>
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                           xFract="0.50079739"
                           y3="2.12337"
                           yFract="0.25158412"
                           z3="4.26709"
                           zFract="0.19203825"/>
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                           x3="4.14901"
                           xFract="0.49158886"
                           y3="6.30012"
                           yFract="0.74645972"
                           z3="8.51006"
                           zFract="0.382991"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99797156"
                           y3="2.07568"
                           yFract="0.24593365"
                           z3="6.33601"
                           zFract="0.28514896"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2683827"
                           y3="-0.00156"
                           yFract="-0.00018483"
                           z3="6.33693"
                           zFract="0.28519037"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99454858"
                           y3="0.06282"
                           yFract="0.00744313"
                           z3="4.32952"
                           zFract="0.19484788"/>
                     <atom elementType="O"
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                           xFract="0.99746209"
                           y3="8.33256"
                           yFract="0.98727014"
                           z3="8.43527"
                           zFract="0.37962511"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2503981"
                           y3="2.09433"
                           yFract="0.24814336"
                           z3="4.27744"
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                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.3278"
                           xFract="0.74973934"
                           y3="6.35206"
                           yFract="0.75261374"
                           z3="10.02338"
                           zFract="0.45109721"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00819"
                           xFract="0.00097038"
                           y3="2.11886"
                           yFract="0.25104976"
                           z3="4.21568"
                           zFract="0.18972457"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32412"
                           xFract="0.74930332"
                           y3="0.01332"
                           yFract="0.0015782"
                           z3="4.24344"
                           zFract="0.1909739"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23031"
                           xFract="0.50122156"
                           y3="6.33855"
                           yFract="0.75101303"
                           z3="4.22847"
                           zFract="0.19030018"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21353"
                           xFract="0.49923341"
                           y3="-0.00347"
                           yFract="-0.00041114"
                           z3="6.38368"
                           zFract="0.28729433"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34791"
                           xFract="0.75212204"
                           y3="2.12689"
                           yFract="0.25200118"
                           z3="6.3677"
                           zFract="0.28657516"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37366"
                           xFract="0.75517299"
                           y3="6.29661"
                           yFract="0.74604384"
                           z3="6.20985"
                           zFract="0.2794712"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11591"
                           xFract="0.25070024"
                           y3="0.00932"
                           yFract="0.00110427"
                           z3="4.23466"
                           zFract="0.19057876"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13215"
                           xFract="0.25262441"
                           y3="4.20745"
                           yFract="0.49851303"
                           z3="4.19142"
                           zFract="0.18863276"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32709"
                           xFract="0.74965521"
                           y3="0.04656"
                           yFract="0.00551659"
                           z3="8.42126"
                           zFract="0.3789946"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10232"
                           xFract="0.24909005"
                           y3="2.15105"
                           yFract="0.25486374"
                           z3="6.35718"
                           zFract="0.28610171"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12311"
                           xFract="0.25155332"
                           y3="6.30354"
                           yFract="0.74686493"
                           z3="6.3242"
                           zFract="0.28461746"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10336"
                           xFract="0.24921327"
                           y3="-0.01364"
                           yFract="-0.00161611"
                           z3="8.4121"
                           zFract="0.37858236"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31059"
                           xFract="0.74770024"
                           y3="4.14969"
                           yFract="0.49166943"
                           z3="8.48464"
                           zFract="0.38184698"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01777"
                           xFract="0.00210545"
                           y3="4.24788"
                           yFract="0.50330332"
                           z3="6.39819"
                           zFract="0.28794734"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00668"
                           xFract="-0.00079147"
                           y3="8.41966"
                           yFract="0.99759005"
                           z3="6.36439"
                           zFract="0.28642619"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.06066"
                           xFract="0.24415403"
                           y3="4.24589"
                           yFract="0.50306754"
                           z3="8.62044"
                           zFract="0.3879586"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.13697"
                           xFract="0.01622867"
                           y3="6.26609"
                           yFract="0.74242773"
                           z3="8.60896"
                           zFract="0.38744194"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18843"
                           xFract="0.49625948"
                           y3="4.2369"
                           yFract="0.50200237"
                           z3="6.39086"
                           zFract="0.28761746"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34602"
                           xFract="0.7518981"
                           y3="4.19798"
                           yFract="0.497391"
                           z3="4.2802"
                           zFract="0.19262826"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00623"
                           xFract="0.00073815"
                           y3="2.09875"
                           yFract="0.24866706"
                           z3="8.47918"
                           zFract="0.38160126"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01831"
                           xFract="0.00216943"
                           y3="6.33341"
                           yFract="0.75040403"
                           z3="4.1748"
                           zFract="0.18788479"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.16892"
                           xFract="0.49394787"
                           y3="2.12625"
                           yFract="0.25192536"
                           z3="8.50786"
                           zFract="0.38289199"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22707"
                           xFract="0.50083768"
                           y3="2.12329"
                           yFract="0.25157464"
                           z3="4.26757"
                           zFract="0.19205986"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.15066"
                           xFract="0.49178436"
                           y3="6.29933"
                           yFract="0.74636611"
                           z3="8.51262"
                           zFract="0.38310621"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42299"
                           xFract="0.9979846"
                           y3="2.07583"
                           yFract="0.24595142"
                           z3="6.33635"
                           zFract="0.28516427"/>
                     <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="2.26377"
                           xFract="0.26821919"
                           y3="-0.00205"
                           yFract="-0.00024289"
                           z3="6.33646"
                           zFract="0.28516922"/>
                     <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="8.39442"
                           xFract="0.99459953"
                           y3="0.06302"
                           yFract="0.00746682"
                           z3="4.32987"
                           zFract="0.19486364"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41864"
                           xFract="0.99746919"
                           y3="8.33141"
                           yFract="0.98713389"
                           z3="8.43527"
                           zFract="0.37962511"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25036967"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.32399"
                           xFract="0.74928791"
                           y3="6.35212"
                           yFract="0.75262085"
                           z3="10.0278"
                           zFract="0.45129613"/>
                     <atom elementType="Ni"
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                           x3="0.00719"
                           xFract="0.0008519"
                           y3="2.11867"
                           yFract="0.25102725"
                           z3="4.21675"
                           zFract="0.18977273"/>
                     <atom elementType="Ni"
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                           x3="6.32421"
                           xFract="0.74931398"
                           y3="0.01333"
                           yFract="0.00157938"
                           z3="4.24418"
                           zFract="0.1910072"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22983"
                           xFract="0.50116469"
                           y3="6.33864"
                           yFract="0.7510237"
                           z3="4.22867"
                           zFract="0.19030918"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21757"
                           xFract="0.49971209"
                           y3="-0.00387"
                           yFract="-0.00045853"
                           z3="6.38479"
                           zFract="0.28734428"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34818"
                           xFract="0.75215403"
                           y3="2.1269"
                           yFract="0.25200237"
                           z3="6.36825"
                           zFract="0.28659991"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37376"
                           xFract="0.75518483"
                           y3="6.2972"
                           yFract="0.74611374"
                           z3="6.21223"
                           zFract="0.27957831"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11633"
                           xFract="0.25075"
                           y3="0.0081"
                           yFract="0.00095972"
                           z3="4.23492"
                           zFract="0.19059046"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13273"
                           xFract="0.25269313"
                           y3="4.20808"
                           yFract="0.49858768"
                           z3="4.1919"
                           zFract="0.18865437"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32607"
                           xFract="0.74953436"
                           y3="0.04588"
                           yFract="0.00543602"
                           z3="8.42159"
                           zFract="0.37900945"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10212"
                           xFract="0.24906635"
                           y3="2.15043"
                           yFract="0.25479028"
                           z3="6.35783"
                           zFract="0.28613096"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12319"
                           xFract="0.2515628"
                           y3="6.30273"
                           yFract="0.74676896"
                           z3="6.32389"
                           zFract="0.28460351"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10309"
                           xFract="0.24918128"
                           y3="-0.01294"
                           yFract="-0.00153318"
                           z3="8.41346"
                           zFract="0.37864356"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3104"
                           xFract="0.74767773"
                           y3="4.15045"
                           yFract="0.49175948"
                           z3="8.48568"
                           zFract="0.38189379"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01783"
                           xFract="0.00211256"
                           y3="4.24821"
                           yFract="0.50334242"
                           z3="6.39752"
                           zFract="0.28791719"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="-0.00712"
                           xFract="-0.0008436"
                           y3="8.41937"
                           yFract="0.99755569"
                           z3="6.36379"
                           zFract="0.28639919"/>
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                           id="a26"
                           x3="2.06021"
                           xFract="0.24410071"
                           y3="4.24596"
                           yFract="0.50307583"
                           z3="8.62104"
                           zFract="0.3879856"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.13622"
                           xFract="0.01613981"
                           y3="6.26639"
                           yFract="0.74246327"
                           z3="8.61058"
                           zFract="0.38751485"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18872"
                           xFract="0.49629384"
                           y3="4.23711"
                           yFract="0.50202725"
                           z3="6.39194"
                           zFract="0.28766607"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.3458"
                           xFract="0.75187204"
                           y3="4.1980"
                           yFract="0.49739336"
                           z3="4.28001"
                           zFract="0.19261971"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00902"
                           xFract="0.00106872"
                           y3="2.0993"
                           yFract="0.24873223"
                           z3="8.47935"
                           zFract="0.38160891"/>
                     <atom elementType="Zn"
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                           x3="0.01881"
                           xFract="0.00222867"
                           y3="6.33377"
                           yFract="0.75044668"
                           z3="4.17382"
                           zFract="0.18784068"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="4.1676"
                           xFract="0.49379147"
                           y3="2.12554"
                           yFract="0.25184123"
                           z3="8.50844"
                           zFract="0.38291809"/>
                     <atom elementType="Zn"
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                           x3="4.2276"
                           xFract="0.50090047"
                           y3="2.1232"
                           yFract="0.25156398"
                           z3="4.26821"
                           zFract="0.19208866"/>
                     <atom elementType="Zn"
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                           x3="4.15259"
                           xFract="0.49201303"
                           y3="6.29826"
                           yFract="0.74623934"
                           z3="8.51445"
                           zFract="0.38318857"/>
                     <atom elementType="Zn"
                           id="a41"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.42307"
                           xFract="0.99799408"
                           y3="2.07594"
                           yFract="0.24596445"
                           z3="6.33636"
                           zFract="0.28516472"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.26209"
                           xFract="0.26802014"
                           y3="-0.00251"
                           yFract="-0.00029739"
                           z3="6.33617"
                           zFract="0.28515617"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.39501"
                           xFract="0.99466943"
                           y3="0.06316"
                           yFract="0.00748341"
                           z3="4.33015"
                           zFract="0.19487624"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.31086"
                           xFract="0.74773223"
                           y3="6.35239"
                           yFract="0.75265284"
                           z3="10.04645"
                           zFract="0.45213546"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00432"
                           xFract="0.00051185"
                           y3="2.11806"
                           yFract="0.25095498"
                           z3="4.22007"
                           zFract="0.18992214"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32464"
                           xFract="0.74936493"
                           y3="0.01309"
                           yFract="0.00155095"
                           z3="4.24605"
                           zFract="0.19109136"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22855"
                           xFract="0.50101303"
                           y3="6.3389"
                           yFract="0.7510545"
                           z3="4.2290"
                           zFract="0.19032403"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22466"
                           xFract="0.50055213"
                           y3="-0.00518"
                           yFract="-0.00061374"
                           z3="6.38824"
                           zFract="0.28749955"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34933"
                           xFract="0.75229028"
                           y3="2.12734"
                           yFract="0.2520545"
                           z3="6.37092"
                           zFract="0.28672007"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37434"
                           xFract="0.75525355"
                           y3="6.29861"
                           yFract="0.74628081"
                           z3="6.21887"
                           zFract="0.27987714"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11786"
                           xFract="0.25093128"
                           y3="0.00454"
                           yFract="0.00053791"
                           z3="4.23584"
                           zFract="0.19063186"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13484"
                           xFract="0.25294313"
                           y3="4.20974"
                           yFract="0.49878436"
                           z3="4.1937"
                           zFract="0.18873537"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32327"
                           xFract="0.74920261"
                           y3="0.04463"
                           yFract="0.00528791"
                           z3="8.42379"
                           zFract="0.37910846"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10185"
                           xFract="0.24903436"
                           y3="2.14793"
                           yFract="0.25449408"
                           z3="6.35938"
                           zFract="0.28620072"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12342"
                           xFract="0.25159005"
                           y3="6.30074"
                           yFract="0.74653318"
                           z3="6.32353"
                           zFract="0.28458731"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10237"
                           xFract="0.24909597"
                           y3="-0.01143"
                           yFract="-0.00135427"
                           z3="8.41765"
                           zFract="0.37883213"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31007"
                           xFract="0.74763863"
                           y3="4.15199"
                           yFract="0.49194194"
                           z3="8.48979"
                           zFract="0.38207876"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01793"
                           xFract="0.00212441"
                           y3="4.24923"
                           yFract="0.50346327"
                           z3="6.39548"
                           zFract="0.28782538"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0083"
                           xFract="-0.00098341"
                           y3="8.41843"
                           yFract="0.99744431"
                           z3="6.36223"
                           zFract="0.28632898"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05857"
                           xFract="0.2439064"
                           y3="4.24702"
                           yFract="0.50320142"
                           z3="8.62307"
                           zFract="0.38807696"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.13419"
                           xFract="0.01589929"
                           y3="6.26724"
                           yFract="0.74256398"
                           z3="8.61593"
                           zFract="0.38775563"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18975"
                           xFract="0.49641588"
                           y3="4.23753"
                           yFract="0.50207701"
                           z3="6.39579"
                           zFract="0.28783933"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34512"
                           xFract="0.75179147"
                           y3="4.19829"
                           yFract="0.49742773"
                           z3="4.27922"
                           zFract="0.19258416"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01635"
                           xFract="0.0019372"
                           y3="2.10105"
                           yFract="0.24893957"
                           z3="8.48039"
                           zFract="0.38165572"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02029"
                           xFract="0.00240403"
                           y3="6.33511"
                           yFract="0.75060545"
                           z3="4.17108"
                           zFract="0.18771737"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.1638"
                           xFract="0.49334123"
                           y3="2.12352"
                           yFract="0.2516019"
                           z3="8.51109"
                           zFract="0.38303735"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22897"
                           xFract="0.5010628"
                           y3="2.12281"
                           yFract="0.25151777"
                           z3="4.27065"
                           zFract="0.19219847"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.15701"
                           xFract="0.49253673"
                           y3="6.29434"
                           yFract="0.74577488"
                           z3="8.5201"
                           zFract="0.38344284"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42307"
                           xFract="0.99799408"
                           y3="2.07635"
                           yFract="0.24601303"
                           z3="6.33626"
                           zFract="0.28516022"/>
                     <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="2.25889"
                           xFract="0.267641"
                           y3="-0.0041"
                           yFract="-0.00048578"
                           z3="6.33593"
                           zFract="0.28514536"/>
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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="8.3969"
                           xFract="0.99489336"
                           y3="0.0635"
                           yFract="0.0075237"
                           z3="4.33095"
                           zFract="0.19491224"/>
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                           id="a48"
                           x3="8.41798"
                           xFract="0.997391"
                           y3="8.32797"
                           yFract="0.9867263"
                           z3="8.4373"
                           zFract="0.37971647"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2502263"
                           y3="2.09499"
                           yFract="0.24822156"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           y3="0.0000"
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                     <bond atomRefs2="a37 a50" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           x3="6.30938"
                           xFract="0.74755687"
                           y3="6.35243"
                           yFract="0.75265758"
                           z3="10.04962"
                           zFract="0.45227813"/>
                     <atom elementType="Ni"
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                           x3="0.00418"
                           xFract="0.00049526"
                           y3="2.1180"
                           yFract="0.25094787"
                           z3="4.22033"
                           zFract="0.18993384"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32474"
                           xFract="0.74937678"
                           y3="0.01296"
                           yFract="0.00153555"
                           z3="4.24604"
                           zFract="0.19109091"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22853"
                           xFract="0.50101066"
                           y3="6.33891"
                           yFract="0.75105569"
                           z3="4.22893"
                           zFract="0.19032088"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22332"
                           xFract="0.50039336"
                           y3="-0.00532"
                           yFract="-0.00063033"
                           z3="6.3885"
                           zFract="0.28751125"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34952"
                           xFract="0.7523128"
                           y3="2.12752"
                           yFract="0.25207583"
                           z3="6.37146"
                           zFract="0.28674437"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37448"
                           xFract="0.75527014"
                           y3="6.29857"
                           yFract="0.74627607"
                           z3="6.21913"
                           zFract="0.27988884"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11807"
                           xFract="0.25095616"
                           y3="0.00433"
                           yFract="0.00051303"
                           z3="4.23595"
                           zFract="0.19063681"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13511"
                           xFract="0.25297512"
                           y3="4.20976"
                           yFract="0.49878673"
                           z3="4.19396"
                           zFract="0.18874707"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32318"
                           xFract="0.74919194"
                           y3="0.04484"
                           yFract="0.0053128"
                           z3="8.42437"
                           zFract="0.37913456"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10194"
                           xFract="0.24904502"
                           y3="2.14755"
                           yFract="0.25444905"
                           z3="6.35933"
                           zFract="0.28619847"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12343"
                           xFract="0.25159123"
                           y3="6.30077"
                           yFract="0.74653673"
                           z3="6.3237"
                           zFract="0.28459496"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10235"
                           xFract="0.2490936"
                           y3="-0.01155"
                           yFract="-0.00136848"
                           z3="8.41796"
                           zFract="0.37884608"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31013"
                           xFract="0.74764573"
                           y3="4.15182"
                           yFract="0.4919218"
                           z3="8.49041"
                           zFract="0.38210666"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01792"
                           xFract="0.00212322"
                           y3="4.24931"
                           yFract="0.50347275"
                           z3="6.39533"
                           zFract="0.28781863"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="-0.00833"
                           xFract="-0.00098697"
                           y3="8.41834"
                           yFract="0.99743365"
                           z3="6.36222"
                           zFract="0.28632853"/>
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                           id="a26"
                           x3="2.05835"
                           xFract="0.24388033"
                           y3="4.2474"
                           yFract="0.50324645"
                           z3="8.62329"
                           zFract="0.38808686"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.13413"
                           xFract="0.01589218"
                           y3="6.26728"
                           yFract="0.74256872"
                           z3="8.61646"
                           zFract="0.38777948"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18989"
                           xFract="0.49643246"
                           y3="4.23749"
                           yFract="0.50207227"
                           z3="6.39626"
                           zFract="0.28786049"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34508"
                           xFract="0.75178673"
                           y3="4.19838"
                           yFract="0.49743839"
                           z3="4.2791"
                           zFract="0.19257876"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01646"
                           xFract="0.00195024"
                           y3="2.10121"
                           yFract="0.24895853"
                           z3="8.48066"
                           zFract="0.38166787"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02037"
                           xFract="0.00241351"
                           y3="6.33529"
                           yFract="0.75062678"
                           z3="4.17097"
                           zFract="0.18771242"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.16361"
                           xFract="0.49331872"
                           y3="2.12343"
                           yFract="0.25159123"
                           z3="8.51158"
                           zFract="0.38305941"/>
                     <atom elementType="Zn"
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                           x3="4.22898"
                           xFract="0.50106398"
                           y3="2.12274"
                           yFract="0.25150948"
                           z3="4.27099"
                           zFract="0.19221377"/>
                     <atom elementType="Zn"
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                           x3="4.15681"
                           xFract="0.49251303"
                           y3="6.29383"
                           yFract="0.74571445"
                           z3="8.52052"
                           zFract="0.38346175"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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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                           x3="8.42298"
                           xFract="0.99798341"
                           y3="2.0764"
                           yFract="0.24601896"
                           z3="6.33621"
                           zFract="0.28515797"/>
                     <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="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.29882"
                           xFract="0.74630569"
                           y3="6.35244"
                           yFract="0.75265877"
                           z3="10.05704"
                           zFract="0.45261206"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00376"
                           xFract="0.0004455"
                           y3="2.11768"
                           yFract="0.25090995"
                           z3="4.22148"
                           zFract="0.1899856"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32528"
                           xFract="0.74944076"
                           y3="0.01221"
                           yFract="0.00144668"
                           z3="4.24582"
                           zFract="0.19108101"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22878"
                           xFract="0.50104028"
                           y3="6.33893"
                           yFract="0.75105806"
                           z3="4.22853"
                           zFract="0.19030288"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21379"
                           xFract="0.49926422"
                           y3="-0.00597"
                           yFract="-0.00070735"
                           z3="6.38996"
                           zFract="0.28757696"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35057"
                           xFract="0.7524372"
                           y3="2.12856"
                           yFract="0.25219905"
                           z3="6.37505"
                           zFract="0.28690594"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37528"
                           xFract="0.75536493"
                           y3="6.2982"
                           yFract="0.74623223"
                           z3="6.21962"
                           zFract="0.27991089"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11916"
                           xFract="0.25108531"
                           y3="0.00361"
                           yFract="0.00042773"
                           z3="4.23645"
                           zFract="0.19065932"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13669"
                           xFract="0.25316232"
                           y3="4.20952"
                           yFract="0.49875829"
                           z3="4.1955"
                           zFract="0.18881638"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32308"
                           xFract="0.74918009"
                           y3="0.04676"
                           yFract="0.00554028"
                           z3="8.42853"
                           zFract="0.37932178"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10279"
                           xFract="0.24914573"
                           y3="2.14534"
                           yFract="0.2541872"
                           z3="6.35869"
                           zFract="0.28616967"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12343"
                           xFract="0.25159123"
                           y3="6.30127"
                           yFract="0.74659597"
                           z3="6.32518"
                           zFract="0.28466157"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10239"
                           xFract="0.24909834"
                           y3="-0.01283"
                           yFract="-0.00152014"
                           z3="8.4196"
                           zFract="0.37891989"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31061"
                           xFract="0.74770261"
                           y3="4.15014"
                           yFract="0.49172275"
                           z3="8.49454"
                           zFract="0.38229253"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0178"
                           xFract="0.002109"
                           y3="4.24974"
                           yFract="0.5035237"
                           z3="6.39485"
                           zFract="0.28779703"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00849"
                           xFract="-0.00100592"
                           y3="8.41784"
                           yFract="0.99737441"
                           z3="6.36267"
                           zFract="0.28634878"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05701"
                           xFract="0.24372156"
                           y3="4.24996"
                           yFract="0.50354976"
                           z3="8.62456"
                           zFract="0.38814401"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.13409"
                           xFract="0.01588744"
                           y3="6.26748"
                           yFract="0.74259242"
                           z3="8.61939"
                           zFract="0.38791134"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19081"
                           xFract="0.49654147"
                           y3="4.23702"
                           yFract="0.50201659"
                           z3="6.39918"
                           zFract="0.2879919"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34489"
                           xFract="0.75176422"
                           y3="4.19903"
                           yFract="0.4975154"
                           z3="4.27842"
                           zFract="0.19254815"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0156"
                           xFract="0.00184834"
                           y3="2.10198"
                           yFract="0.24904976"
                           z3="8.48252"
                           zFract="0.38175158"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02065"
                           xFract="0.00244668"
                           y3="6.33639"
                           yFract="0.75075711"
                           z3="4.17072"
                           zFract="0.18770117"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.16295"
                           xFract="0.49324052"
                           y3="2.12323"
                           yFract="0.25156754"
                           z3="8.51494"
                           zFract="0.38321062"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22888"
                           xFract="0.50105213"
                           y3="2.12222"
                           yFract="0.25144787"
                           z3="4.27315"
                           zFract="0.19231098"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.15428"
                           xFract="0.49221327"
                           y3="6.29079"
                           yFract="0.74535427"
                           z3="8.52246"
                           zFract="0.38354905"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42247"
                           xFract="0.99792299"
                           y3="2.07666"
                           yFract="0.24604976"
                           z3="6.33594"
                           zFract="0.28514581"/>
                     <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="2.26285"
                           xFract="0.26811019"
                           y3="-0.00539"
                           yFract="-0.00063863"
                           z3="6.33792"
                           zFract="0.28523492"/>
                     <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="8.39804"
                           xFract="0.99502844"
                           y3="0.06345"
                           yFract="0.00751777"
                           z3="4.33118"
                           zFract="0.19492259"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41655"
                           xFract="0.99722156"
                           y3="8.3253"
                           yFract="0.98640995"
                           z3="8.43911"
                           zFract="0.37979793"/>
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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="2.1116"
                           xFract="0.25018957"
                           y3="2.09492"
                           yFract="0.24821327"
                           z3="4.27377"
                           zFract="0.19233888"/>
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                           xFract="0.24093128"
                           y3="2.06835"
                           yFract="0.24506517"
                           z3="8.4847"
                           zFract="0.38184968"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50177488"
                           y3="1.96133"
                           yFract="0.23238507"
                           z3="6.37956"
                           zFract="0.28710891"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.23624882"
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                           yFract="0.24871209"
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                           xFract="0.99732701"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           x3="2.22872"
                           xFract="0.26406635"
                           y3="4.22567"
                           yFract="0.5006718"
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                           xFract="0.0000"
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                           xFract="-0.00536493"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.74442891"
                           y3="6.35244"
                           yFract="0.75265877"
                           z3="10.06817"
                           zFract="0.45311296"/>
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                           xFract="0.00036967"
                           y3="2.11721"
                           yFract="0.25085427"
                           z3="4.2232"
                           zFract="0.19006301"/>
                     <atom elementType="Ni"
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                           x3="6.3261"
                           xFract="0.74953791"
                           y3="0.01109"
                           yFract="0.00131398"
                           z3="4.24548"
                           zFract="0.19106571"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22916"
                           xFract="0.50108531"
                           y3="6.33895"
                           yFract="0.75106043"
                           z3="4.22793"
                           zFract="0.19027588"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.19951"
                           xFract="0.49757227"
                           y3="-0.00696"
                           yFract="-0.00082464"
                           z3="6.39216"
                           zFract="0.28767597"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35214"
                           xFract="0.75262322"
                           y3="2.13011"
                           yFract="0.2523827"
                           z3="6.38045"
                           zFract="0.28714896"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37647"
                           xFract="0.75550592"
                           y3="6.29764"
                           yFract="0.74616588"
                           z3="6.22034"
                           zFract="0.27994329"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1208"
                           xFract="0.25127962"
                           y3="0.00255"
                           yFract="0.00030213"
                           z3="4.23719"
                           zFract="0.19069262"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13907"
                           xFract="0.25344431"
                           y3="4.20914"
                           yFract="0.49871327"
                           z3="4.19782"
                           zFract="0.18892079"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32294"
                           xFract="0.74916351"
                           y3="0.04965"
                           yFract="0.0058827"
                           z3="8.43477"
                           zFract="0.37960261"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10406"
                           xFract="0.24929621"
                           y3="2.14202"
                           yFract="0.25379384"
                           z3="6.35772"
                           zFract="0.28612601"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12344"
                           xFract="0.25159242"
                           y3="6.30203"
                           yFract="0.74668602"
                           z3="6.32739"
                           zFract="0.28476103"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10244"
                           xFract="0.24910427"
                           y3="-0.01475"
                           yFract="-0.00174763"
                           z3="8.42205"
                           zFract="0.37903015"/>
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                           x3="6.31134"
                           xFract="0.7477891"
                           y3="4.14762"
                           yFract="0.49142417"
                           z3="8.50073"
                           zFract="0.38257111"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01761"
                           xFract="0.00208649"
                           y3="4.25038"
                           yFract="0.50359953"
                           z3="6.39412"
                           zFract="0.28776418"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
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                           xFract="-0.00103436"
                           y3="8.41709"
                           yFract="0.99728555"
                           z3="6.36334"
                           zFract="0.28637894"/>
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                           id="a26"
                           x3="2.05498"
                           xFract="0.24348104"
                           y3="4.2538"
                           yFract="0.50400474"
                           z3="8.62647"
                           zFract="0.38822997"/>
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                           id="a27"
                           x3="0.13402"
                           xFract="0.01587915"
                           y3="6.26777"
                           yFract="0.74262678"
                           z3="8.62378"
                           zFract="0.38810891"/>
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                           id="a28"
                           x3="4.19219"
                           xFract="0.49670498"
                           y3="4.23632"
                           yFract="0.50193365"
                           z3="6.40355"
                           zFract="0.28818857"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.34462"
                           xFract="0.75173223"
                           y3="4.20001"
                           yFract="0.49763152"
                           z3="4.2774"
                           zFract="0.19250225"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0143"
                           xFract="0.00169431"
                           y3="2.10315"
                           yFract="0.24918839"
                           z3="8.48533"
                           zFract="0.38187804"/>
                     <atom elementType="Zn"
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                           x3="0.02106"
                           xFract="0.00249526"
                           y3="6.33803"
                           yFract="0.75095142"
                           z3="4.17035"
                           zFract="0.18768452"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           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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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.49312322"
                           y3="2.12293"
                           yFract="0.25153199"
                           z3="8.51997"
                           zFract="0.38343699"/>
                     <atom elementType="Zn"
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                           x3="4.22874"
                           xFract="0.50103555"
                           y3="2.12145"
                           yFract="0.25135664"
                           z3="4.27639"
                           zFract="0.1924568"/>
                     <atom elementType="Zn"
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                           x3="4.15049"
                           xFract="0.49176422"
                           y3="6.28623"
                           yFract="0.74481398"
                           z3="8.52538"
                           zFract="0.38368047"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a21 a38" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.29042"
                           xFract="0.74531043"
                           y3="6.35236"
                           yFract="0.75264929"
                           z3="10.0593"
                           zFract="0.45271377"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00357"
                           xFract="0.00042299"
                           y3="2.11749"
                           yFract="0.25088744"
                           z3="4.22204"
                           zFract="0.1900108"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32545"
                           xFract="0.7494609"
                           y3="0.01195"
                           yFract="0.00141588"
                           z3="4.24606"
                           zFract="0.19109181"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22915"
                           xFract="0.50108412"
                           y3="6.33892"
                           yFract="0.75105687"
                           z3="4.22846"
                           zFract="0.19029973"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21132"
                           xFract="0.49897156"
                           y3="-0.00641"
                           yFract="-0.00075948"
                           z3="6.39131"
                           zFract="0.28763771"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35114"
                           xFract="0.75250474"
                           y3="2.12892"
                           yFract="0.25224171"
                           z3="6.37755"
                           zFract="0.28701845"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37567"
                           xFract="0.75541114"
                           y3="6.29819"
                           yFract="0.74623104"
                           z3="6.2198"
                           zFract="0.27991899"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11976"
                           xFract="0.2511564"
                           y3="0.00329"
                           yFract="0.00038981"
                           z3="4.23658"
                           zFract="0.19066517"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13773"
                           xFract="0.25328555"
                           y3="4.2092"
                           yFract="0.49872038"
                           z3="4.19656"
                           zFract="0.18886409"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32294"
                           xFract="0.74916351"
                           y3="0.04803"
                           yFract="0.00569076"
                           z3="8.43169"
                           zFract="0.379464"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10337"
                           xFract="0.24921445"
                           y3="2.14421"
                           yFract="0.25405332"
                           z3="6.35835"
                           zFract="0.28615437"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12345"
                           xFract="0.2515936"
                           y3="6.30137"
                           yFract="0.74660782"
                           z3="6.32624"
                           zFract="0.28470927"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10237"
                           xFract="0.24909597"
                           y3="-0.01366"
                           yFract="-0.00161848"
                           z3="8.42101"
                           zFract="0.37898335"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31085"
                           xFract="0.74773104"
                           y3="4.14906"
                           yFract="0.49159479"
                           z3="8.49778"
                           zFract="0.38243834"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01772"
                           xFract="0.00209953"
                           y3="4.25001"
                           yFract="0.50355569"
                           z3="6.3949"
                           zFract="0.28779928"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00884"
                           xFract="-0.00104739"
                           y3="8.4175"
                           yFract="0.99733412"
                           z3="6.36335"
                           zFract="0.28637939"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05598"
                           xFract="0.24359953"
                           y3="4.25158"
                           yFract="0.50374171"
                           z3="8.62543"
                           zFract="0.38818317"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.13398"
                           xFract="0.01587441"
                           y3="6.26769"
                           yFract="0.7426173"
                           z3="8.62141"
                           zFract="0.38800225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19159"
                           xFract="0.49663389"
                           y3="4.23656"
                           yFract="0.50196209"
                           z3="6.40131"
                           zFract="0.28808776"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34482"
                           xFract="0.75175592"
                           y3="4.19948"
                           yFract="0.49756872"
                           z3="4.27809"
                           zFract="0.1925333"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0150"
                           xFract="0.00177725"
                           y3="2.10247"
                           yFract="0.24910782"
                           z3="8.48394"
                           zFract="0.38181548"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0208"
                           xFract="0.00246445"
                           y3="6.33707"
                           yFract="0.75083768"
                           z3="4.17067"
                           zFract="0.18769892"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.1625"
                           xFract="0.4931872"
                           y3="2.1232"
                           yFract="0.25156398"
                           z3="8.51749"
                           zFract="0.38332538"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22891"
                           xFract="0.50105569"
                           y3="2.12179"
                           yFract="0.25139692"
                           z3="4.27465"
                           zFract="0.19237849"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.15299"
                           xFract="0.49206043"
                           y3="6.2888"
                           yFract="0.74511848"
                           z3="8.52381"
                           zFract="0.38360981"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42233"
                           xFract="0.9979064"
                           y3="2.0768"
                           yFract="0.24606635"
                           z3="6.33595"
                           zFract="0.28514626"/>
                     <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="2.26384"
                           xFract="0.26822749"
                           y3="-0.00617"
                           yFract="-0.00073104"
                           z3="6.33928"
                           zFract="0.28529613"/>
                     <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="8.3988"
                           xFract="0.99511848"
                           y3="0.06345"
                           yFract="0.00751777"
                           z3="4.33129"
                           zFract="0.19492754"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41609"
                           xFract="0.99716706"
                           y3="8.3234"
                           yFract="0.98618483"
                           z3="8.44032"
                           zFract="0.37985239"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11161"
                           xFract="0.25019076"
                           y3="2.09473"
                           yFract="0.24819076"
                           z3="4.27383"
                           zFract="0.19234158"/>
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                           id="a51"
                           x3="2.03301"
                           xFract="0.24087796"
                           y3="2.0687"
                           yFract="0.24510664"
                           z3="8.48472"
                           zFract="0.38185059"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50186374"
                           y3="1.9604"
                           yFract="0.23227488"
                           z3="6.38062"
                           zFract="0.28715662"/>
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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="0.7296019"
                           y3="-0.03946"
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                           zFract="0.28824797"/>
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                           yFract="0.0000"
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                           xFract="0.50418483"
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                           yFract="0.99823578"
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                           xFract="0.50076185"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75114336"
                           y3="1.99552"
                           yFract="0.23643602"
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                           zFract="0.19409946"/>
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                           xFract="0.75981517"
                           y3="2.09963"
                           yFract="0.24877133"
                           z3="8.55577"
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.99732227"
                           y3="6.36157"
                           yFract="0.75374052"
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                           zFract="0.28003195"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.2292"
                           xFract="0.26412322"
                           y3="4.22528"
                           yFract="0.50062559"
                           z3="6.22294"
                           zFract="0.28006031"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99602725"
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                           zFract="0.19440054"/>
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                           xFract="-0.00535427"
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                           yFract="0.50794787"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <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="0.7450782"
                           y3="6.35231"
                           yFract="0.75264336"
                           z3="10.05844"
                           zFract="0.45267507"/>
                     <atom elementType="Ni"
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                           xFract="0.00042417"
                           y3="2.11747"
                           yFract="0.25088507"
                           z3="4.22203"
                           zFract="0.19001035"/>
                     <atom elementType="Ni"
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                           x3="6.32538"
                           xFract="0.74945261"
                           y3="0.01201"
                           yFract="0.00142299"
                           z3="4.24628"
                           zFract="0.19110171"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2293"
                           xFract="0.5011019"
                           y3="6.33892"
                           yFract="0.75105687"
                           z3="4.22854"
                           zFract="0.19030333"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21268"
                           xFract="0.4991327"
                           y3="-0.00648"
                           yFract="-0.00076777"
                           z3="6.39169"
                           zFract="0.28765482"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35117"
                           xFract="0.75250829"
                           y3="2.12883"
                           yFract="0.25223104"
                           z3="6.3780"
                           zFract="0.2870387"/>
                     <atom elementType="Ni"
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                           x3="6.37567"
                           xFract="0.75541114"
                           y3="6.2983"
                           yFract="0.74624408"
                           z3="6.21977"
                           zFract="0.27991764"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11981"
                           xFract="0.25116232"
                           y3="0.00331"
                           yFract="0.00039218"
                           z3="4.23651"
                           zFract="0.19066202"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13788"
                           xFract="0.25330332"
                           y3="4.20908"
                           yFract="0.49870616"
                           z3="4.19674"
                           zFract="0.18887219"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32288"
                           xFract="0.7491564"
                           y3="0.04823"
                           yFract="0.00571445"
                           z3="8.43237"
                           zFract="0.3794946"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10347"
                           xFract="0.2492263"
                           y3="2.14419"
                           yFract="0.25405095"
                           z3="6.35834"
                           zFract="0.28615392"/>
                     <atom elementType="Mg"
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                           x3="2.12346"
                           xFract="0.25159479"
                           y3="6.30128"
                           yFract="0.74659716"
                           z3="6.32645"
                           zFract="0.28471872"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="2.10235"
                           xFract="0.2490936"
                           y3="-0.01378"
                           yFract="-0.0016327"
                           z3="8.42138"
                           zFract="0.3790"/>
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                           x3="6.31085"
                           xFract="0.74773104"
                           y3="4.1489"
                           yFract="0.49157583"
                           z3="8.49851"
                           zFract="0.3824712"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00209953"
                           y3="4.25004"
                           yFract="0.50355924"
                           z3="6.39509"
                           zFract="0.28780783"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00106635"
                           y3="8.41745"
                           yFract="0.9973282"
                           z3="6.36364"
                           zFract="0.28639244"/>
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                           xFract="0.24357464"
                           y3="4.25181"
                           yFract="0.50376896"
                           z3="8.62558"
                           zFract="0.38818992"/>
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                           x3="0.13393"
                           xFract="0.01586848"
                           y3="6.26776"
                           yFract="0.74262559"
                           z3="8.62176"
                           zFract="0.388018"/>
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                           x3="4.19179"
                           xFract="0.49665758"
                           y3="4.23642"
                           yFract="0.5019455"
                           z3="6.40174"
                           zFract="0.28810711"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.34483"
                           xFract="0.75175711"
                           y3="4.19956"
                           yFract="0.4975782"
                           z3="4.2781"
                           zFract="0.19253375"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="0.0149"
                           xFract="0.0017654"
                           y3="2.10254"
                           yFract="0.24911611"
                           z3="8.48424"
                           zFract="0.38182898"/>
                     <atom elementType="Zn"
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                           x3="0.0208"
                           xFract="0.00246445"
                           y3="6.33716"
                           yFract="0.75084834"
                           z3="4.1707"
                           zFract="0.18770027"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49317773"
                           y3="2.12324"
                           yFract="0.25156872"
                           z3="8.51804"
                           zFract="0.38335014"/>
                     <atom elementType="Zn"
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                           xFract="0.50106043"
                           y3="2.12168"
                           yFract="0.25138389"
                           z3="4.27492"
                           zFract="0.19239064"/>
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                           xFract="0.49205687"
                           y3="6.28849"
                           yFract="0.74508175"
                           z3="8.52404"
                           zFract="0.38362016"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a38" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.2769"
                           xFract="0.74370853"
                           y3="6.35235"
                           yFract="0.7526481"
                           z3="10.06777"
                           zFract="0.45309496"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00387"
                           xFract="0.00045853"
                           y3="2.11745"
                           yFract="0.2508827"
                           z3="4.22148"
                           zFract="0.1899856"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32463"
                           xFract="0.74936374"
                           y3="0.01293"
                           yFract="0.00153199"
                           z3="4.24838"
                           zFract="0.19119622"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2304"
                           xFract="0.50123223"
                           y3="6.33883"
                           yFract="0.75104621"
                           z3="4.22956"
                           zFract="0.19034923"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22733"
                           xFract="0.50086848"
                           y3="-0.00673"
                           yFract="-0.00079739"
                           z3="6.39447"
                           zFract="0.28777993"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3510"
                           xFract="0.75248815"
                           y3="2.1276"
                           yFract="0.25208531"
                           z3="6.38012"
                           zFract="0.28713411"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37541"
                           xFract="0.75538033"
                           y3="6.29919"
                           yFract="0.74634953"
                           z3="6.21951"
                           zFract="0.27990594"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11974"
                           xFract="0.25115403"
                           y3="0.00376"
                           yFract="0.0004455"
                           z3="4.23597"
                           zFract="0.19063771"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13849"
                           xFract="0.25337559"
                           y3="4.20818"
                           yFract="0.49859953"
                           z3="4.19761"
                           zFract="0.18891134"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32241"
                           xFract="0.74910071"
                           y3="0.04893"
                           yFract="0.00579739"
                           z3="8.43705"
                           zFract="0.37970522"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10389"
                           xFract="0.24927607"
                           y3="2.14484"
                           yFract="0.25412796"
                           z3="6.35891"
                           zFract="0.28617957"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1236"
                           xFract="0.25161137"
                           y3="6.30037"
                           yFract="0.74648934"
                           z3="6.32766"
                           zFract="0.28477318"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10216"
                           xFract="0.24907109"
                           y3="-0.01404"
                           yFract="-0.00166351"
                           z3="8.42387"
                           zFract="0.37911206"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31061"
                           xFract="0.74770261"
                           y3="4.14863"
                           yFract="0.49154384"
                           z3="8.50352"
                           zFract="0.38269667"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01766"
                           xFract="0.00209242"
                           y3="4.25014"
                           yFract="0.50357109"
                           z3="6.3971"
                           zFract="0.28789829"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01032"
                           xFract="-0.00122275"
                           y3="8.41719"
                           yFract="0.99729739"
                           z3="6.36606"
                           zFract="0.28650135"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05436"
                           xFract="0.24340758"
                           y3="4.25243"
                           yFract="0.50384242"
                           z3="8.62642"
                           zFract="0.38822772"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.13328"
                           xFract="0.01579147"
                           y3="6.26838"
                           yFract="0.74269905"
                           z3="8.62374"
                           zFract="0.38810711"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19307"
                           xFract="0.49680924"
                           y3="4.23521"
                           yFract="0.50180213"
                           z3="6.40432"
                           zFract="0.28822322"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34502"
                           xFract="0.75177962"
                           y3="4.1999"
                           yFract="0.49761848"
                           z3="4.27861"
                           zFract="0.19255671"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01478"
                           xFract="0.00175118"
                           y3="2.10277"
                           yFract="0.24914336"
                           z3="8.4862"
                           zFract="0.38191719"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02081"
                           xFract="0.00246564"
                           y3="6.33742"
                           yFract="0.75087915"
                           z3="4.17118"
                           zFract="0.18772187"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.16164"
                           xFract="0.49308531"
                           y3="2.12363"
                           yFract="0.25161493"
                           z3="8.52158"
                           zFract="0.38350945"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22947"
                           xFract="0.50112204"
                           y3="2.12089"
                           yFract="0.25129028"
                           z3="4.27636"
                           zFract="0.19245545"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.15434"
                           xFract="0.49222038"
                           y3="6.28718"
                           yFract="0.74492654"
                           z3="8.52551"
                           zFract="0.38368632"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42322"
                           xFract="0.99801185"
                           y3="2.07669"
                           yFract="0.24605332"
                           z3="6.33711"
                           zFract="0.28519847"/>
                     <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="2.25857"
                           xFract="0.26760308"
                           y3="-0.00707"
                           yFract="-0.00083768"
                           z3="6.34154"
                           zFract="0.28539784"/>
                     <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="8.40017"
                           xFract="0.99528081"
                           y3="0.06373"
                           yFract="0.00755095"
                           z3="4.33148"
                           zFract="0.19493609"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41728"
                           xFract="0.99730806"
                           y3="8.31942"
                           yFract="0.98571327"
                           z3="8.44253"
                           zFract="0.37995185"/>
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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="0.25031754"
                           y3="2.09394"
                           yFract="0.24809716"
                           z3="4.27581"
                           zFract="0.19243069"/>
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                           xFract="0.24049408"
                           y3="2.06891"
                           yFract="0.24513152"
                           z3="8.48521"
                           zFract="0.38187264"/>
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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="0.5016955"
                           y3="1.96002"
                           yFract="0.23222986"
                           z3="6.3827"
                           zFract="0.28725023"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           zFract="0.28826418"/>
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                           yFract="0.0000"
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                           yFract="0.00608531"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75112322"
                           y3="1.99709"
                           yFract="0.23662204"
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                           xFract="0.76032346"
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                           yFract="0.24898815"
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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="0.99742891"
                           y3="6.36158"
                           yFract="0.75374171"
                           z3="6.22156"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.22967"
                           xFract="0.26417891"
                           y3="4.22358"
                           yFract="0.50042417"
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                           zFract="0.28010846"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00524408"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
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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>
                  </crystal>
                  <atomArray>
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                           x3="6.27347"
                           xFract="0.74330213"
                           y3="6.35241"
                           yFract="0.75265521"
                           z3="10.07203"
                           zFract="0.45328668"/>
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                           xFract="0.00047275"
                           y3="2.11742"
                           yFract="0.25087915"
                           z3="4.22144"
                           zFract="0.1899838"/>
                     <atom elementType="Ni"
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                           x3="6.32468"
                           xFract="0.74936967"
                           y3="0.01302"
                           yFract="0.00154265"
                           z3="4.24874"
                           zFract="0.19121242"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23042"
                           xFract="0.5012346"
                           y3="6.33872"
                           yFract="0.75103318"
                           z3="4.22992"
                           zFract="0.19036544"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22599"
                           xFract="0.50070972"
                           y3="-0.00675"
                           yFract="-0.00079976"
                           z3="6.39515"
                           zFract="0.28781053"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35109"
                           xFract="0.75249882"
                           y3="2.12758"
                           yFract="0.25208294"
                           z3="6.38051"
                           zFract="0.28715167"/>
                     <atom elementType="Ni"
                           id="a10"
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                           xFract="0.75539336"
                           y3="6.29892"
                           yFract="0.74631754"
                           z3="6.21985"
                           zFract="0.27992124"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1198"
                           xFract="0.25116114"
                           y3="0.00377"
                           yFract="0.00044668"
                           z3="4.23639"
                           zFract="0.19065662"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13856"
                           xFract="0.25338389"
                           y3="4.20801"
                           yFract="0.49857938"
                           z3="4.19775"
                           zFract="0.18891764"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32237"
                           xFract="0.74909597"
                           y3="0.04897"
                           yFract="0.00580213"
                           z3="8.4385"
                           zFract="0.37977048"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10392"
                           xFract="0.24927962"
                           y3="2.14462"
                           yFract="0.2541019"
                           z3="6.35947"
                           zFract="0.28620477"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12375"
                           xFract="0.25162915"
                           y3="6.30049"
                           yFract="0.74650355"
                           z3="6.32795"
                           zFract="0.28478623"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="2.10217"
                           xFract="0.24907227"
                           y3="-0.01386"
                           yFract="-0.00164218"
                           z3="8.4241"
                           zFract="0.37912241"/>
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                           x3="6.31053"
                           xFract="0.74769313"
                           y3="4.14889"
                           yFract="0.49157464"
                           z3="8.50472"
                           zFract="0.38275068"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0020782"
                           y3="4.25016"
                           yFract="0.50357346"
                           z3="6.39776"
                           zFract="0.28792799"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="-0.00121327"
                           y3="8.41711"
                           yFract="0.99728791"
                           z3="6.36667"
                           zFract="0.2865288"/>
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                           xFract="0.24336848"
                           y3="4.25239"
                           yFract="0.50383768"
                           z3="8.62669"
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                           xFract="0.01575592"
                           y3="6.26865"
                           yFract="0.74273104"
                           z3="8.62422"
                           zFract="0.38812871"/>
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                           x3="4.19324"
                           xFract="0.49682938"
                           y3="4.23477"
                           yFract="0.50175"
                           z3="6.40493"
                           zFract="0.28825068"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.34509"
                           xFract="0.75178791"
                           y3="4.19992"
                           yFract="0.49762085"
                           z3="4.2790"
                           zFract="0.19257426"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01509"
                           xFract="0.00178791"
                           y3="2.1028"
                           yFract="0.24914692"
                           z3="8.48671"
                           zFract="0.38194014"/>
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                           xFract="0.00247986"
                           y3="6.33743"
                           yFract="0.75088033"
                           z3="4.17132"
                           zFract="0.18772817"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49301422"
                           y3="2.12359"
                           yFract="0.25161019"
                           z3="8.52252"
                           zFract="0.38355176"/>
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                           xFract="0.50113744"
                           y3="2.12066"
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                     <bond atomRefs2="a18 a70" order="S"/>
                     <bond atomRefs2="a18 a73" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a38" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.26723"
                           xFract="0.7425628"
                           y3="6.35248"
                           yFract="0.75266351"
                           z3="10.0784"
                           zFract="0.45357336"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00421"
                           xFract="0.00049882"
                           y3="2.11739"
                           yFract="0.25087559"
                           z3="4.22142"
                           zFract="0.1899829"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32478"
                           xFract="0.74938152"
                           y3="0.01315"
                           yFract="0.00155806"
                           z3="4.24936"
                           zFract="0.19124032"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23045"
                           xFract="0.50123815"
                           y3="6.33852"
                           yFract="0.75100948"
                           z3="4.23058"
                           zFract="0.19039514"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22332"
                           xFract="0.50039336"
                           y3="-0.00677"
                           yFract="-0.00080213"
                           z3="6.39635"
                           zFract="0.28786454"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35128"
                           xFract="0.75252133"
                           y3="2.12759"
                           yFract="0.25208412"
                           z3="6.38121"
                           zFract="0.28718317"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37572"
                           xFract="0.75541706"
                           y3="6.2984"
                           yFract="0.74625592"
                           z3="6.22051"
                           zFract="0.27995095"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11992"
                           xFract="0.25117536"
                           y3="0.00376"
                           yFract="0.0004455"
                           z3="4.23717"
                           zFract="0.19069172"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13868"
                           xFract="0.2533981"
                           y3="4.2077"
                           yFract="0.49854265"
                           z3="4.19801"
                           zFract="0.18892934"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32231"
                           xFract="0.74908886"
                           y3="0.04905"
                           yFract="0.00581161"
                           z3="8.44102"
                           zFract="0.37988389"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10396"
                           xFract="0.24928436"
                           y3="2.14421"
                           yFract="0.25405332"
                           z3="6.3605"
                           zFract="0.28625113"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12402"
                           xFract="0.25166114"
                           y3="6.30073"
                           yFract="0.74653199"
                           z3="6.32845"
                           zFract="0.28480873"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10218"
                           xFract="0.24907346"
                           y3="-0.01354"
                           yFract="-0.00160427"
                           z3="8.42448"
                           zFract="0.37913951"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31038"
                           xFract="0.74767536"
                           y3="4.14936"
                           yFract="0.49163033"
                           z3="8.50681"
                           zFract="0.38284473"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01733"
                           xFract="0.00205332"
                           y3="4.25019"
                           yFract="0.50357701"
                           z3="6.39893"
                           zFract="0.28798065"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0101"
                           xFract="-0.00119668"
                           y3="8.41696"
                           yFract="0.99727014"
                           z3="6.36773"
                           zFract="0.28657651"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05346"
                           xFract="0.24330095"
                           y3="4.2523"
                           yFract="0.50382701"
                           z3="8.62718"
                           zFract="0.38826193"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.13244"
                           xFract="0.01569194"
                           y3="6.26913"
                           yFract="0.74278791"
                           z3="8.62509"
                           zFract="0.38816787"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19353"
                           xFract="0.49686374"
                           y3="4.23398"
                           yFract="0.5016564"
                           z3="6.40601"
                           zFract="0.28829928"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3452"
                           xFract="0.75180095"
                           y3="4.19994"
                           yFract="0.49762322"
                           z3="4.2797"
                           zFract="0.19260576"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0156"
                           xFract="0.00184834"
                           y3="2.10286"
                           yFract="0.24915403"
                           z3="8.48763"
                           zFract="0.38198155"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02114"
                           xFract="0.00250474"
                           y3="6.33745"
                           yFract="0.7508827"
                           z3="4.17157"
                           zFract="0.18773942"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.15996"
                           xFract="0.49288626"
                           y3="2.12348"
                           yFract="0.25159716"
                           z3="8.52418"
                           zFract="0.38362646"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22984"
                           xFract="0.50116588"
                           y3="2.12025"
                           yFract="0.25121445"
                           z3="4.27711"
                           zFract="0.1924892"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.15446"
                           xFract="0.4922346"
                           y3="6.2866"
                           yFract="0.74485782"
                           z3="8.52636"
                           zFract="0.38372457"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42311"
                           xFract="0.99799882"
                           y3="2.07636"
                           yFract="0.24601422"
                           z3="6.33848"
                           zFract="0.28526013"/>
                     <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="2.2602"
                           xFract="0.26779621"
                           y3="-0.00738"
                           yFract="-0.00087441"
                           z3="6.34278"
                           zFract="0.28545365"/>
                     <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="8.40036"
                           xFract="0.99530332"
                           y3="0.06428"
                           yFract="0.00761611"
                           z3="4.3320"
                           zFract="0.1949595"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41656"
                           xFract="0.99722275"
                           y3="8.31602"
                           yFract="0.98531043"
                           z3="8.44462"
                           zFract="0.3800459"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11368"
                           xFract="0.25043602"
                           y3="2.09379"
                           yFract="0.24807938"
                           z3="4.27685"
                           zFract="0.1924775"/>
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                           xFract="0.2400782"
                           y3="2.06929"
                           yFract="0.24517654"
                           z3="8.48642"
                           zFract="0.38192709"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50177607"
                           y3="1.96004"
                           yFract="0.23223223"
                           z3="6.38468"
                           zFract="0.28733933"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.72911256"
                           y3="-0.0409"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50412085"
                           y3="8.42251"
                           yFract="0.99792773"
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                           zFract="0.18885824"/>
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                           xFract="0.50029858"
                           y3="0.05411"
                           yFract="0.00641114"
                           z3="8.60201"
                           zFract="0.38712916"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.33944"
                           xFract="0.75111848"
                           y3="1.99792"
                           yFract="0.23672038"
                           z3="4.31746"
                           zFract="0.19430513"/>
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                           x3="6.41998"
                           xFract="0.76066114"
                           y3="2.10166"
                           yFract="0.24901185"
                           z3="8.56398"
                           zFract="0.38541764"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a63"
                           x3="8.41842"
                           xFract="0.99744313"
                           y3="6.36168"
                           yFract="0.75375355"
                           z3="6.22171"
                           zFract="0.28000495"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.23029"
                           xFract="0.26425237"
                           y3="4.22265"
                           yFract="0.50031398"
                           z3="6.22465"
                           zFract="0.28013726"/>
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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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                           x3="8.40419"
                           xFract="0.99575711"
                           y3="4.1752"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.49">
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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="0.74192654"
                           y3="6.35247"
                           yFract="0.75266232"
                           z3="10.08093"
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                           y3="2.11735"
                           yFract="0.25087085"
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                           yFract="0.00155924"
                           z3="4.24983"
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                           xFract="0.50123697"
                           y3="6.33833"
                           yFract="0.75098697"
                           z3="4.2311"
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                           y3="4.2200"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.50005924"
                           y3="-0.00676"
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                           zFract="0.28790639"/>
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                           xFract="0.75254147"
                           y3="2.12764"
                           yFract="0.25209005"
                           z3="6.38179"
                           zFract="0.28720927"/>
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                           xFract="0.75544194"
                           y3="6.29794"
                           yFract="0.74620142"
                           z3="6.22117"
                           zFract="0.27998065"/>
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                           xFract="0.25119076"
                           y3="0.00372"
                           yFract="0.00044076"
                           z3="4.23789"
                           zFract="0.19072412"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13876"
                           xFract="0.25340758"
                           y3="4.20749"
                           yFract="0.49851777"
                           z3="4.1982"
                           zFract="0.18893789"/>
                     <atom elementType="Mg"
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                           x3="6.32226"
                           xFract="0.74908294"
                           y3="0.04911"
                           yFract="0.00581872"
                           z3="8.44296"
                           zFract="0.3799712"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24928318"
                           y3="2.14384"
                           yFract="0.25400948"
                           z3="6.36137"
                           zFract="0.28629028"/>
                     <atom elementType="Mg"
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                           xFract="0.25168839"
                           y3="6.30092"
                           yFract="0.7465545"
                           z3="6.32884"
                           zFract="0.28482628"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="-0.01328"
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                           y3="4.14976"
                           yFract="0.49167773"
                           z3="8.50842"
                           zFract="0.38291719"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00203081"
                           y3="4.25023"
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                           z3="6.39986"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="4.25223"
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                           y3="6.26955"
                           yFract="0.74283768"
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                           zFract="0.38819847"/>
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                           yFract="0.50157938"
                           z3="6.40685"
                           zFract="0.28833708"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.19995"
                           yFract="0.49762441"
                           z3="4.28031"
                           zFract="0.19263321"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.001891"
                           y3="2.10291"
                           yFract="0.24915995"
                           z3="8.48837"
                           zFract="0.38201485"/>
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                           y3="6.33745"
                           yFract="0.7508827"
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                           xFract="0.0000"
                           y3="4.2200"
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                           yFract="0.7500"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <bond atomRefs2="a17 a51" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
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                     <bond atomRefs2="a19 a52" order="S"/>
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                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a38" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.22968"
                           xFract="0.73811374"
                           y3="6.35243"
                           yFract="0.75265758"
                           z3="10.09607"
                           zFract="0.45436859"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00541"
                           xFract="0.000641"
                           y3="2.11716"
                           yFract="0.25084834"
                           z3="4.2218"
                           zFract="0.1900"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32563"
                           xFract="0.74948223"
                           y3="0.01319"
                           yFract="0.0015628"
                           z3="4.25266"
                           zFract="0.19138884"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23039"
                           xFract="0.50123104"
                           y3="6.33722"
                           yFract="0.75085545"
                           z3="4.23427"
                           zFract="0.19056121"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20358"
                           xFract="0.4980545"
                           y3="-0.00671"
                           yFract="-0.00079502"
                           z3="6.40287"
                           zFract="0.28815797"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3525"
                           xFract="0.75266588"
                           y3="2.12795"
                           yFract="0.25212678"
                           z3="6.38525"
                           zFract="0.28736499"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37718"
                           xFract="0.75559005"
                           y3="6.29516"
                           yFract="0.74587204"
                           z3="6.22511"
                           zFract="0.28015797"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12079"
                           xFract="0.25127844"
                           y3="0.00349"
                           yFract="0.00041351"
                           z3="4.24223"
                           zFract="0.19091944"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13922"
                           xFract="0.25346209"
                           y3="4.20618"
                           yFract="0.49836256"
                           z3="4.19939"
                           zFract="0.18899145"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32195"
                           xFract="0.74904621"
                           y3="0.04945"
                           yFract="0.005859"
                           z3="8.45455"
                           zFract="0.3804928"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1039"
                           xFract="0.24927725"
                           y3="2.14159"
                           yFract="0.25374289"
                           z3="6.3666"
                           zFract="0.28652565"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12565"
                           xFract="0.25185427"
                           y3="6.30211"
                           yFract="0.7466955"
                           z3="6.3312"
                           zFract="0.28493249"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10209"
                           xFract="0.2490628"
                           y3="-0.01169"
                           yFract="-0.00138507"
                           z3="8.42634"
                           zFract="0.37922322"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30957"
                           xFract="0.74757938"
                           y3="4.15215"
                           yFract="0.4919609"
                           z3="8.51809"
                           zFract="0.38335239"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0160"
                           xFract="0.00189573"
                           y3="4.25044"
                           yFract="0.50360664"
                           z3="6.40542"
                           zFract="0.28827273"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00909"
                           xFract="-0.00107701"
                           y3="8.41603"
                           yFract="0.99715995"
                           z3="6.37338"
                           zFract="0.28683078"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05058"
                           xFract="0.24295972"
                           y3="4.25178"
                           yFract="0.5037654"
                           z3="8.63007"
                           zFract="0.38839199"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.12923"
                           xFract="0.01531161"
                           y3="6.27204"
                           yFract="0.7431327"
                           z3="8.62988"
                           zFract="0.38838344"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19489"
                           xFract="0.49702488"
                           y3="4.22942"
                           yFract="0.50111611"
                           z3="6.41191"
                           zFract="0.28856481"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34576"
                           xFract="0.7518673"
                           y3="4.19998"
                           yFract="0.49762796"
                           z3="4.28399"
                           zFract="0.19279883"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0181"
                           xFract="0.00214455"
                           y3="2.1032"
                           yFract="0.24919431"
                           z3="8.49285"
                           zFract="0.38221647"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02245"
                           xFract="0.00265995"
                           y3="6.3375"
                           yFract="0.75088863"
                           z3="4.17298"
                           zFract="0.18780288"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.15356"
                           xFract="0.49212796"
                           y3="2.12251"
                           yFract="0.25148223"
                           z3="8.53344"
                           zFract="0.3840432"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23114"
                           xFract="0.50131991"
                           y3="2.11789"
                           yFract="0.25093483"
                           z3="4.27966"
                           zFract="0.19260396"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.15319"
                           xFract="0.49208412"
                           y3="6.28464"
                           yFract="0.74462559"
                           z3="8.52893"
                           zFract="0.38384023"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42223"
                           xFract="0.99789455"
                           y3="2.07501"
                           yFract="0.24585427"
                           z3="6.34369"
                           zFract="0.2854946"/>
                     <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="2.26857"
                           xFract="0.26878791"
                           y3="-0.00812"
                           yFract="-0.00096209"
                           z3="6.3472"
                           zFract="0.28565257"/>
                     <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="8.40074"
                           xFract="0.99534834"
                           y3="0.0665"
                           yFract="0.00787915"
                           z3="4.33416"
                           zFract="0.19505671"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41298"
                           xFract="0.99679858"
                           y3="8.30307"
                           yFract="0.98377607"
                           z3="8.4528"
                           zFract="0.38041404"/>
                     <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="0.25086137"
                           y3="2.0935"
                           yFract="0.24804502"
                           z3="4.28022"
                           zFract="0.19262916"/>
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                           xFract="0.23853318"
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                           yFract="0.2453282"
                           z3="8.49147"
                           zFract="0.38215437"/>
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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="0.50214929"
                           y3="1.96023"
                           yFract="0.23225474"
                           z3="6.39216"
                           zFract="0.28767597"/>
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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="0.7302737"
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                           yFract="-0.00503555"
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                           zFract="0.28853735"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50408886"
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                           yFract="0.99748697"
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                           xFract="0.50014929"
                           y3="0.06481"
                           yFract="0.00767891"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75109597"
                           y3="2.00089"
                           yFract="0.23707227"
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                           zFract="0.19464986"/>
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                           xFract="0.76193483"
                           y3="2.10147"
                           yFract="0.24898934"
                           z3="8.57613"
                           zFract="0.38596445"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="8.41878"
                           xFract="0.99748578"
                           y3="6.36203"
                           yFract="0.75379502"
                           z3="6.2226"
                           zFract="0.280045"/>
                     <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="2.23268"
                           xFract="0.26453555"
                           y3="4.21982"
                           yFract="0.49997867"
                           z3="6.2270"
                           zFract="0.28024302"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </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>
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                           xFract="0.7398128"
                           y3="6.35244"
                           yFract="0.75265877"
                           z3="10.08932"
                           zFract="0.45406481"/>
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                           xFract="0.00058649"
                           y3="2.11724"
                           yFract="0.25085782"
                           z3="4.22165"
                           zFract="0.18999325"/>
                     <atom elementType="Ni"
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                           xFract="0.74944313"
                           y3="0.01317"
                           yFract="0.00156043"
                           z3="4.2514"
                           zFract="0.19133213"/>
                     <atom elementType="Ni"
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                           x3="4.23041"
                           xFract="0.50123341"
                           y3="6.33771"
                           yFract="0.75091351"
                           z3="4.23286"
                           zFract="0.19049775"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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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="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21112"
                           xFract="0.49894787"
                           y3="-0.00673"
                           yFract="-0.00079739"
                           z3="6.40038"
                           zFract="0.2880459"/>
                     <atom elementType="Ni"
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                           x3="6.35203"
                           xFract="0.75261019"
                           y3="2.12781"
                           yFract="0.25211019"
                           z3="6.38371"
                           zFract="0.28729568"/>
                     <atom elementType="Ni"
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                           x3="6.37662"
                           xFract="0.7555237"
                           y3="6.2964"
                           yFract="0.74601896"
                           z3="6.22335"
                           zFract="0.28007876"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12046"
                           xFract="0.25123934"
                           y3="0.00359"
                           yFract="0.00042536"
                           z3="4.2403"
                           zFract="0.19083258"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13902"
                           xFract="0.25343839"
                           y3="4.20676"
                           yFract="0.49843128"
                           z3="4.19886"
                           zFract="0.1889676"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32209"
                           xFract="0.7490628"
                           y3="0.0493"
                           yFract="0.00584123"
                           z3="8.44938"
                           zFract="0.38026013"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.10392"
                           xFract="0.24927962"
                           y3="2.14259"
                           yFract="0.25386137"
                           z3="6.36427"
                           zFract="0.28642079"/>
                     <atom elementType="Mg"
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                           x3="2.12503"
                           xFract="0.25178081"
                           y3="6.30158"
                           yFract="0.7466327"
                           z3="6.33015"
                           zFract="0.28488524"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           x3="2.10212"
                           xFract="0.24906635"
                           y3="-0.0124"
                           yFract="-0.00146919"
                           z3="8.42563"
                           zFract="0.37919127"/>
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                           x3="6.30988"
                           xFract="0.74761611"
                           y3="4.15109"
                           yFract="0.49183531"
                           z3="8.51378"
                           zFract="0.38315842"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00195616"
                           y3="4.25035"
                           yFract="0.50359597"
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                           zFract="0.28816112"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.99720261"
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                           y3="4.25198"
                           yFract="0.5037891"
                           z3="8.62897"
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                           xFract="0.01545616"
                           y3="6.27093"
                           yFract="0.74300118"
                           z3="8.62805"
                           zFract="0.38830108"/>
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                           x3="4.19437"
                           xFract="0.49696327"
                           y3="4.23116"
                           yFract="0.50132227"
                           z3="6.40966"
                           zFract="0.28846355"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75184242"
                           y3="4.19997"
                           yFract="0.49762678"
                           z3="4.28235"
                           zFract="0.19272502"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00203199"
                           y3="2.10307"
                           yFract="0.24917891"
                           z3="8.49085"
                           zFract="0.38212646"/>
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                           xFract="0.00260071"
                           y3="6.33748"
                           yFract="0.75088626"
                           z3="4.17244"
                           zFract="0.18777858"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a16 a59" order="S"/>
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                     <bond atomRefs2="a19 a44" order="S"/>
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                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a38" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
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                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
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                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
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                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.22931"
                           xFract="0.73806991"
                           y3="6.35224"
                           yFract="0.75263507"
                           z3="10.09283"
                           zFract="0.45422277"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00515"
                           xFract="0.00061019"
                           y3="2.11712"
                           yFract="0.2508436"
                           z3="4.22304"
                           zFract="0.19005581"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32544"
                           xFract="0.74945972"
                           y3="0.01211"
                           yFract="0.00143483"
                           z3="4.25334"
                           zFract="0.19141944"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23105"
                           xFract="0.50130924"
                           y3="6.33712"
                           yFract="0.7508436"
                           z3="4.2339"
                           zFract="0.19054455"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2180"
                           xFract="0.49976303"
                           y3="-0.00657"
                           yFract="-0.00077844"
                           z3="6.40273"
                           zFract="0.28815167"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35248"
                           xFract="0.75266351"
                           y3="2.12738"
                           yFract="0.25205924"
                           z3="6.38666"
                           zFract="0.28742844"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37718"
                           xFract="0.75559005"
                           y3="6.29655"
                           yFract="0.74603673"
                           z3="6.22573"
                           zFract="0.28018587"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12064"
                           xFract="0.25126066"
                           y3="0.00324"
                           yFract="0.00038389"
                           z3="4.24116"
                           zFract="0.19087129"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13927"
                           xFract="0.25346801"
                           y3="4.20634"
                           yFract="0.49838152"
                           z3="4.1998"
                           zFract="0.1890099"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32139"
                           xFract="0.74897986"
                           y3="0.04967"
                           yFract="0.00588507"
                           z3="8.45183"
                           zFract="0.38037039"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10346"
                           xFract="0.24922512"
                           y3="2.14293"
                           yFract="0.25390166"
                           z3="6.36575"
                           zFract="0.2864874"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12548"
                           xFract="0.25183412"
                           y3="6.30028"
                           yFract="0.74647867"
                           z3="6.33124"
                           zFract="0.28493429"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1013"
                           xFract="0.24896919"
                           y3="-0.01281"
                           yFract="-0.00151777"
                           z3="8.42798"
                           zFract="0.37929703"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30968"
                           xFract="0.74759242"
                           y3="4.15113"
                           yFract="0.49184005"
                           z3="8.5181"
                           zFract="0.38335284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01623"
                           xFract="0.00192299"
                           y3="4.25064"
                           yFract="0.50363033"
                           z3="6.40462"
                           zFract="0.28823672"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0102"
                           xFract="-0.00120853"
                           y3="8.41577"
                           yFract="0.99712915"
                           z3="6.37282"
                           zFract="0.28680558"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05117"
                           xFract="0.24302962"
                           y3="4.25249"
                           yFract="0.50384953"
                           z3="8.63032"
                           zFract="0.38840324"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.12902"
                           xFract="0.01528673"
                           y3="6.27223"
                           yFract="0.74315521"
                           z3="8.62998"
                           zFract="0.38838794"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19512"
                           xFract="0.49705213"
                           y3="4.22961"
                           yFract="0.50113863"
                           z3="6.41181"
                           zFract="0.28856031"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34549"
                           xFract="0.75183531"
                           y3="4.19993"
                           yFract="0.49762204"
                           z3="4.28397"
                           zFract="0.19279793"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01503"
                           xFract="0.00178081"
                           y3="2.10341"
                           yFract="0.24921919"
                           z3="8.49324"
                           zFract="0.38223402"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02228"
                           xFract="0.00263981"
                           y3="6.33761"
                           yFract="0.75090166"
                           z3="4.17293"
                           zFract="0.18780063"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.15465"
                           xFract="0.49225711"
                           y3="2.1220"
                           yFract="0.2514218"
                           z3="8.53338"
                           zFract="0.3840405"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23127"
                           xFract="0.50133531"
                           y3="2.11791"
                           yFract="0.2509372"
                           z3="4.27986"
                           zFract="0.19261296"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.15155"
                           xFract="0.49188981"
                           y3="6.28431"
                           yFract="0.74458649"
                           z3="8.52897"
                           zFract="0.38384203"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42269"
                           xFract="0.99794905"
                           y3="2.07505"
                           yFract="0.245859"
                           z3="6.3431"
                           zFract="0.28546805"/>
                     <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="2.26361"
                           xFract="0.26820024"
                           y3="-0.00757"
                           yFract="-0.00089692"
                           z3="6.34716"
                           zFract="0.28565077"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="8.40113"
                           xFract="0.99539455"
                           y3="0.06636"
                           yFract="0.00786256"
                           z3="4.3344"
                           zFract="0.19506751"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41361"
                           xFract="0.99687322"
                           y3="8.30324"
                           yFract="0.98379621"
                           z3="8.45269"
                           zFract="0.38040909"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25078199"
                           y3="2.09336"
                           yFract="0.24802844"
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                           zFract="0.19261476"/>
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                           xFract="0.23873341"
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                           yFract="0.24522393"
                           z3="8.49165"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50195498"
                           y3="1.95998"
                           yFract="0.23222512"
                           z3="6.3918"
                           zFract="0.28765977"/>
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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="0.72961137"
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                           zFract="0.28860486"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50407938"
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                           yFract="0.99757346"
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                           xFract="0.50013744"
                           y3="0.06515"
                           yFract="0.00771919"
                           z3="8.61053"
                           zFract="0.3875126"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7510782"
                           y3="2.00072"
                           yFract="0.23705213"
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                           x3="6.43148"
                           xFract="0.7620237"
                           y3="2.10127"
                           yFract="0.24896564"
                           z3="8.57537"
                           zFract="0.38593024"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="8.41967"
                           xFract="0.99759123"
                           y3="6.36191"
                           yFract="0.75378081"
                           z3="6.22251"
                           zFract="0.28004095"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.23203"
                           xFract="0.26445853"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.55">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.73780213"
                           y3="6.35223"
                           yFract="0.75263389"
                           z3="10.09458"
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                           yFract="0.25084242"
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                           y3="0.01193"
                           yFract="0.00141351"
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                           xFract="0.50132346"
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                           yFract="0.75083175"
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                           y3="4.2200"
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                           y3="2.1100"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49991588"
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                           yFract="-0.0007737"
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                           zFract="0.28816832"/>
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                           xFract="0.7526718"
                           y3="2.12731"
                           yFract="0.25205095"
                           z3="6.38718"
                           zFract="0.28745185"/>
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                           xFract="0.75560071"
                           y3="6.2966"
                           yFract="0.74604265"
                           z3="6.22611"
                           zFract="0.28020297"/>
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                           xFract="0.25126422"
                           y3="0.00318"
                           yFract="0.00037678"
                           z3="4.24127"
                           zFract="0.19087624"/>
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                           xFract="0.25347393"
                           y3="4.20628"
                           yFract="0.49837441"
                           z3="4.19997"
                           zFract="0.18901755"/>
                     <atom elementType="Mg"
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                           x3="6.32127"
                           xFract="0.74896564"
                           y3="0.04971"
                           yFract="0.00588981"
                           z3="8.45217"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="2.1430"
                           yFract="0.25390995"
                           z3="6.36597"
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                           xFract="0.25184123"
                           y3="6.30005"
                           yFract="0.74645142"
                           z3="6.33142"
                           zFract="0.28494239"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           z3="8.4284"
                           zFract="0.37931593"/>
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                           yFract="0.49183768"
                           z3="8.51881"
                           zFract="0.38338479"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.25071"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           y3="4.25259"
                           yFract="0.50386137"
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                           y3="6.27243"
                           yFract="0.74317891"
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                           y3="4.22937"
                           yFract="0.50111019"
                           z3="6.41215"
                           zFract="0.28857561"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.19992"
                           yFract="0.49762085"
                           z3="4.28423"
                           zFract="0.19280963"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.00173341"
                           y3="2.10347"
                           yFract="0.2492263"
                           z3="8.49365"
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                           y3="6.33763"
                           yFract="0.75090403"
                           z3="4.1730"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           yFract="0.7500"
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                     <bond atomRefs2="a16 a54" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
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                     <bond atomRefs2="a19 a52" order="S"/>
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                     <bond atomRefs2="a19 a44" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.20663"
                           xFract="0.7353827"
                           y3="6.35219"
                           yFract="0.75262915"
                           z3="10.11029"
                           zFract="0.45500855"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00536"
                           xFract="0.00063507"
                           y3="2.11699"
                           yFract="0.2508282"
                           z3="4.22575"
                           zFract="0.19017777"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32567"
                           xFract="0.74948697"
                           y3="0.01026"
                           yFract="0.00121564"
                           z3="4.25636"
                           zFract="0.19155536"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23229"
                           xFract="0.50145616"
                           y3="6.33616"
                           yFract="0.75072986"
                           z3="4.23535"
                           zFract="0.19060981"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23091"
                           xFract="0.50129265"
                           y3="-0.0062"
                           yFract="-0.0007346"
                           z3="6.40646"
                           zFract="0.28831953"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35323"
                           xFract="0.75275237"
                           y3="2.12673"
                           yFract="0.25198223"
                           z3="6.39188"
                           zFract="0.28766337"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37815"
                           xFract="0.75570498"
                           y3="6.29702"
                           yFract="0.74609242"
                           z3="6.22949"
                           zFract="0.28035509"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12098"
                           xFract="0.25130095"
                           y3="0.00262"
                           yFract="0.00031043"
                           z3="4.24229"
                           zFract="0.19092214"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13976"
                           xFract="0.25352607"
                           y3="4.20573"
                           yFract="0.49830924"
                           z3="4.20143"
                           zFract="0.18908326"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32012"
                           xFract="0.74882938"
                           y3="0.05007"
                           yFract="0.00593246"
                           z3="8.45518"
                           zFract="0.38052115"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10253"
                           xFract="0.24911493"
                           y3="2.14368"
                           yFract="0.25399052"
                           z3="6.36789"
                           zFract="0.28658371"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12614"
                           xFract="0.25191232"
                           y3="6.29795"
                           yFract="0.74620261"
                           z3="6.33303"
                           zFract="0.28501485"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09969"
                           xFract="0.24877844"
                           y3="-0.01388"
                           yFract="-0.00164455"
                           z3="8.43216"
                           zFract="0.37948515"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30933"
                           xFract="0.74755095"
                           y3="4.15088"
                           yFract="0.49181043"
                           z3="8.5252"
                           zFract="0.38367237"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01584"
                           xFract="0.00187678"
                           y3="4.25125"
                           yFract="0.50370261"
                           z3="6.40692"
                           zFract="0.28834023"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01151"
                           xFract="-0.00136374"
                           y3="8.41464"
                           yFract="0.99699526"
                           z3="6.37519"
                           zFract="0.28691224"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05058"
                           xFract="0.24295972"
                           y3="4.25352"
                           yFract="0.50397156"
                           z3="8.63272"
                           zFract="0.38851125"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.1265"
                           xFract="0.01498815"
                           y3="6.27431"
                           yFract="0.74340166"
                           z3="8.63323"
                           zFract="0.3885342"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19629"
                           xFract="0.49719076"
                           y3="4.22724"
                           yFract="0.50085782"
                           z3="6.41525"
                           zFract="0.28871512"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34533"
                           xFract="0.75181635"
                           y3="4.19982"
                           yFract="0.497609"
                           z3="4.28657"
                           zFract="0.19291494"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01105"
                           xFract="0.00130924"
                           y3="2.10403"
                           yFract="0.24929265"
                           z3="8.49729"
                           zFract="0.38241629"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02274"
                           xFract="0.00269431"
                           y3="6.33785"
                           yFract="0.75093009"
                           z3="4.17367"
                           zFract="0.18783393"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.15274"
                           xFract="0.49203081"
                           y3="2.12038"
                           yFract="0.25122986"
                           z3="8.53902"
                           zFract="0.38429433"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23226"
                           xFract="0.50145261"
                           y3="2.11649"
                           yFract="0.25076896"
                           z3="4.28194"
                           zFract="0.19270657"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.14829"
                           xFract="0.49150355"
                           y3="6.28229"
                           yFract="0.74434716"
                           z3="8.53091"
                           zFract="0.38392934"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42293"
                           xFract="0.99797749"
                           y3="2.07432"
                           yFract="0.24577251"
                           z3="6.34512"
                           zFract="0.28555896"/>
                     <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="2.26018"
                           xFract="0.26779384"
                           y3="-0.0070"
                           yFract="-0.00082938"
                           z3="6.3498"
                           zFract="0.28576958"/>
                     <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="8.40202"
                           xFract="0.9955"
                           y3="0.06734"
                           yFract="0.00797867"
                           z3="4.33623"
                           zFract="0.19514986"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41244"
                           xFract="0.9967346"
                           y3="8.29564"
                           yFract="0.98289573"
                           z3="8.4573"
                           zFract="0.38061656"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25088033"
                           y3="2.09288"
                           yFract="0.24797156"
                           z3="4.2813"
                           zFract="0.19267777"/>
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                           xFract="0.2381481"
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                           yFract="0.24512678"
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                           zFract="0.38231368"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50184005"
                           y3="1.95968"
                           yFract="0.23218957"
                           z3="6.39558"
                           zFract="0.28782988"/>
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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="0.72914573"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50405213"
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                           yFract="0.99747749"
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                           xFract="0.50004265"
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                           yFract="0.00858294"
                           z3="8.61562"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75102844"
                           y3="2.00195"
                           yFract="0.23719787"
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                           x3="6.43934"
                           xFract="0.76295498"
                           y3="2.10082"
                           yFract="0.24891232"
                           z3="8.58115"
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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="0.99781635"
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                           yFract="0.75377725"
                           z3="6.22277"
                           zFract="0.28005266"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.2644846"
                           y3="4.22156"
                           yFract="0.50018483"
                           z3="6.22882"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.58">
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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="0.73564573"
                           y3="6.35219"
                           yFract="0.75262915"
                           z3="10.10858"
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                           yFract="0.25083057"
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                           y3="0.01044"
                           yFract="0.00123697"
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                           xFract="0.50144194"
                           y3="6.33625"
                           yFract="0.75074052"
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                           y3="2.1100"
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                           z3="0.0000"
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                           xFract="0.7500"
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                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.50114218"
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                           yFract="-0.00073934"
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                           zFract="0.28830333"/>
                     <atom elementType="Ni"
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                           xFract="0.75274289"
                           y3="2.1268"
                           yFract="0.25199052"
                           z3="6.39137"
                           zFract="0.28764041"/>
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                           xFract="0.75569431"
                           y3="6.29698"
                           yFract="0.74608768"
                           z3="6.22912"
                           zFract="0.28033843"/>
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                           xFract="0.25129739"
                           y3="0.00268"
                           yFract="0.00031754"
                           z3="4.24218"
                           zFract="0.19091719"/>
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                           x3="2.13971"
                           xFract="0.25352014"
                           y3="4.20579"
                           yFract="0.49831635"
                           z3="4.20127"
                           zFract="0.18907606"/>
                     <atom elementType="Mg"
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                           x3="6.32024"
                           xFract="0.7488436"
                           y3="0.05003"
                           yFract="0.00592773"
                           z3="8.45485"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.2500"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1436"
                           yFract="0.25398104"
                           z3="6.36768"
                           zFract="0.28657426"/>
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                           xFract="0.25190521"
                           y3="6.29818"
                           yFract="0.74622986"
                           z3="6.33286"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="-0.00163152"
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                           xFract="0.7475545"
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                           yFract="0.49181398"
                           z3="8.52451"
                           zFract="0.38364131"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.25119"
                           yFract="0.5036955"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           y3="4.25342"
                           yFract="0.50395972"
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                           zFract="0.3885009"/>
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                           y3="4.22747"
                           yFract="0.50088507"
                           z3="6.41492"
                           zFract="0.28870027"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.19984"
                           yFract="0.49761137"
                           z3="4.28631"
                           zFract="0.19290324"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.00135545"
                           y3="2.10397"
                           yFract="0.24928555"
                           z3="8.49689"
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                           y3="6.33783"
                           yFract="0.75092773"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           yFract="0.7500"
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                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a56" order="S"/>
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                     <bond atomRefs2="a19 a44" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
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                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
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                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.20207"
                           xFract="0.73484242"
                           y3="6.35229"
                           yFract="0.752641"
                           z3="10.11391"
                           zFract="0.45517147"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00524"
                           xFract="0.00062085"
                           y3="2.11701"
                           yFract="0.25083057"
                           z3="4.2266"
                           zFract="0.19021602"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32602"
                           xFract="0.74952844"
                           y3="0.0105"
                           yFract="0.00124408"
                           z3="4.2562"
                           zFract="0.19154815"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23244"
                           xFract="0.50147393"
                           y3="6.33603"
                           yFract="0.75071445"
                           z3="4.23553"
                           zFract="0.19061791"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22603"
                           xFract="0.50071445"
                           y3="-0.00615"
                           yFract="-0.00072867"
                           z3="6.40725"
                           zFract="0.28835509"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35345"
                           xFract="0.75277844"
                           y3="2.12721"
                           yFract="0.2520391"
                           z3="6.3930"
                           zFract="0.28771377"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37858"
                           xFract="0.75575592"
                           y3="6.29669"
                           yFract="0.74605332"
                           z3="6.22995"
                           zFract="0.28037579"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1213"
                           xFract="0.25133886"
                           y3="0.00251"
                           yFract="0.00029739"
                           z3="4.24284"
                           zFract="0.19094689"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13997"
                           xFract="0.25355095"
                           y3="4.20571"
                           yFract="0.49830687"
                           z3="4.20167"
                           zFract="0.18909406"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31996"
                           xFract="0.74881043"
                           y3="0.04961"
                           yFract="0.00587796"
                           z3="8.45652"
                           zFract="0.38058146"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10222"
                           xFract="0.2490782"
                           y3="2.14332"
                           yFract="0.25394787"
                           z3="6.36843"
                           zFract="0.28660801"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12633"
                           xFract="0.25193483"
                           y3="6.29839"
                           yFract="0.74625474"
                           z3="6.33344"
                           zFract="0.2850333"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09929"
                           xFract="0.24873104"
                           y3="-0.01418"
                           yFract="-0.00168009"
                           z3="8.43262"
                           zFract="0.37950585"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3091"
                           xFract="0.7475237"
                           y3="4.15075"
                           yFract="0.49179502"
                           z3="8.52682"
                           zFract="0.38374527"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01565"
                           xFract="0.00185427"
                           y3="4.25155"
                           yFract="0.50373815"
                           z3="6.4072"
                           zFract="0.28835284"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01123"
                           xFract="-0.00133057"
                           y3="8.41426"
                           yFract="0.99695024"
                           z3="6.37567"
                           zFract="0.28693384"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05055"
                           xFract="0.24295616"
                           y3="4.25361"
                           yFract="0.50398223"
                           z3="8.63357"
                           zFract="0.3885495"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.12575"
                           xFract="0.01489929"
                           y3="6.27448"
                           yFract="0.7434218"
                           z3="8.63412"
                           zFract="0.38857426"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19625"
                           xFract="0.49718602"
                           y3="4.22702"
                           yFract="0.50083175"
                           z3="6.4160"
                           zFract="0.28874887"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34536"
                           xFract="0.75181991"
                           y3="4.19968"
                           yFract="0.49759242"
                           z3="4.28706"
                           zFract="0.19293699"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01155"
                           xFract="0.00136848"
                           y3="2.10426"
                           yFract="0.24931991"
                           z3="8.49828"
                           zFract="0.38246085"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02284"
                           xFract="0.00270616"
                           y3="6.33791"
                           yFract="0.7509372"
                           z3="4.17376"
                           zFract="0.18783798"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.15213"
                           xFract="0.49195853"
                           y3="2.12001"
                           yFract="0.25118602"
                           z3="8.54029"
                           zFract="0.38435149"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23227"
                           xFract="0.50145379"
                           y3="2.11624"
                           yFract="0.25073934"
                           z3="4.28264"
                           zFract="0.19273807"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.14869"
                           xFract="0.49155095"
                           y3="6.28144"
                           yFract="0.74424645"
                           z3="8.53182"
                           zFract="0.3839703"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42262"
                           xFract="0.99794076"
                           y3="2.07424"
                           yFract="0.24576303"
                           z3="6.3453"
                           zFract="0.28556706"/>
                     <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="2.26195"
                           xFract="0.26800355"
                           y3="-0.00702"
                           yFract="-0.00083175"
                           z3="6.35037"
                           zFract="0.28579523"/>
                     <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="8.4018"
                           xFract="0.99547393"
                           y3="0.06734"
                           yFract="0.00797867"
                           z3="4.33662"
                           zFract="0.19516742"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41189"
                           xFract="0.99666943"
                           y3="8.29457"
                           yFract="0.98276896"
                           z3="8.45759"
                           zFract="0.38062961"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.250859"
                           y3="2.09297"
                           yFract="0.24798223"
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                           xFract="0.23798104"
                           y3="2.06887"
                           yFract="0.24512678"
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                           zFract="0.38234518"/>
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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="0.50191706"
                           y3="1.95985"
                           yFract="0.23220972"
                           z3="6.39581"
                           zFract="0.28784023"/>
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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="0.72936848"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50407938"
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                           yFract="0.99748104"
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                           xFract="0.50007109"
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                           yFract="0.00875948"
                           z3="8.61642"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75101303"
                           y3="2.00161"
                           yFract="0.23715758"
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                           x3="6.44023"
                           xFract="0.76306043"
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                           yFract="0.24890758"
                           z3="8.58174"
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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="0.99783412"
                           y3="6.36185"
                           yFract="0.7537737"
                           z3="6.22259"
                           zFract="0.28004455"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.2323"
                           xFract="0.26449052"
                           y3="4.22164"
                           yFract="0.50019431"
                           z3="6.22926"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.61">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.73363863"
                           y3="6.35243"
                           yFract="0.75265758"
                           z3="10.12191"
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                           xFract="0.00060308"
                           y3="2.11702"
                           yFract="0.25083175"
                           z3="4.22827"
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                           x3="6.32657"
                           xFract="0.7495936"
                           y3="0.01059"
                           yFract="0.00125474"
                           z3="4.2564"
                           zFract="0.19155716"/>
                     <atom elementType="Ni"
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                           xFract="0.50152251"
                           y3="6.3357"
                           yFract="0.75067536"
                           z3="4.2360"
                           zFract="0.19063906"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.50007346"
                           y3="-0.00602"
                           yFract="-0.00071327"
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                           zFract="0.28843249"/>
                     <atom elementType="Ni"
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                           x3="6.3539"
                           xFract="0.75283175"
                           y3="2.12784"
                           yFract="0.25211374"
                           z3="6.39545"
                           zFract="0.28782403"/>
                     <atom elementType="Ni"
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                           xFract="0.75584953"
                           y3="6.29625"
                           yFract="0.74600118"
                           z3="6.23118"
                           zFract="0.28043114"/>
                     <atom elementType="Ni"
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                           x3="2.12184"
                           xFract="0.25140284"
                           y3="0.00224"
                           yFract="0.0002654"
                           z3="4.24383"
                           zFract="0.19099145"/>
                     <atom elementType="Mg"
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                           x3="2.14035"
                           xFract="0.25359597"
                           y3="4.20558"
                           yFract="0.49829147"
                           z3="4.20227"
                           zFract="0.18912106"/>
                     <atom elementType="Mg"
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                           x3="6.31953"
                           xFract="0.74875948"
                           y3="0.04898"
                           yFract="0.00580332"
                           z3="8.45903"
                           zFract="0.38069442"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.10162"
                           xFract="0.24900711"
                           y3="2.14288"
                           yFract="0.25389573"
                           z3="6.36957"
                           zFract="0.28665932"/>
                     <atom elementType="Mg"
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                           x3="2.1267"
                           xFract="0.25197867"
                           y3="6.29872"
                           yFract="0.74629384"
                           z3="6.33431"
                           zFract="0.28507246"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="-0.0148"
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                           zFract="0.37956436"/>
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                           xFract="0.74747867"
                           y3="4.15053"
                           yFract="0.49176896"
                           z3="8.53029"
                           zFract="0.38390144"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.25208"
                           yFract="0.50380095"
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                           zFract="0.28838659"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.99686374"
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                           y3="4.2539"
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                           z3="8.6352"
                           zFract="0.38862286"/>
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                           y3="6.27504"
                           yFract="0.74348815"
                           z3="8.63593"
                           zFract="0.38865572"/>
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                           xFract="0.49720024"
                           y3="4.22634"
                           yFract="0.50075118"
                           z3="6.41763"
                           zFract="0.28882223"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.19945"
                           yFract="0.49756517"
                           z3="4.28818"
                           zFract="0.1929874"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00138744"
                           y3="2.10468"
                           yFract="0.24936967"
                           z3="8.50035"
                           zFract="0.38255401"/>
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                           xFract="0.00273223"
                           y3="6.33804"
                           yFract="0.75095261"
                           z3="4.17401"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a16 a56" order="S"/>
                     <bond atomRefs2="a17 a50" order="S"/>
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                     <bond atomRefs2="a19 a52" order="S"/>
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                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.19442"
                           xFract="0.73393602"
                           y3="6.35238"
                           yFract="0.75265166"
                           z3="10.11902"
                           zFract="0.45540144"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00512"
                           xFract="0.00060664"
                           y3="2.11701"
                           yFract="0.25083057"
                           z3="4.22785"
                           zFract="0.19027228"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32643"
                           xFract="0.74957701"
                           y3="0.0106"
                           yFract="0.00125592"
                           z3="4.25634"
                           zFract="0.19155446"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23275"
                           xFract="0.50151066"
                           y3="6.3358"
                           yFract="0.7506872"
                           z3="4.23589"
                           zFract="0.19063411"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22201"
                           xFract="0.50023815"
                           y3="-0.00606"
                           yFract="-0.00071801"
                           z3="6.40853"
                           zFract="0.28841269"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35377"
                           xFract="0.75281635"
                           y3="2.12768"
                           yFract="0.25209479"
                           z3="6.39481"
                           zFract="0.28779523"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37918"
                           xFract="0.75582701"
                           y3="6.29637"
                           yFract="0.7460154"
                           z3="6.23086"
                           zFract="0.28041674"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1217"
                           xFract="0.25138626"
                           y3="0.00232"
                           yFract="0.00027488"
                           z3="4.24356"
                           zFract="0.1909793"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14026"
                           xFract="0.25358531"
                           y3="4.20562"
                           yFract="0.49829621"
                           z3="4.20211"
                           zFract="0.18911386"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31964"
                           xFract="0.74877251"
                           y3="0.04912"
                           yFract="0.00581991"
                           z3="8.45842"
                           zFract="0.38066697"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10177"
                           xFract="0.24902488"
                           y3="2.1430"
                           yFract="0.25390995"
                           z3="6.36928"
                           zFract="0.28664626"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12661"
                           xFract="0.25196801"
                           y3="6.29866"
                           yFract="0.74628673"
                           z3="6.33408"
                           zFract="0.28506211"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09866"
                           xFract="0.2486564"
                           y3="-0.01465"
                           yFract="-0.00173578"
                           z3="8.4336"
                           zFract="0.37954995"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30881"
                           xFract="0.74748934"
                           y3="4.15057"
                           yFract="0.4917737"
                           z3="8.5294"
                           zFract="0.38386139"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01539"
                           xFract="0.00182346"
                           y3="4.25196"
                           yFract="0.50378673"
                           z3="6.40777"
                           zFract="0.28837849"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01106"
                           xFract="-0.00131043"
                           y3="8.41371"
                           yFract="0.99688507"
                           z3="6.37647"
                           zFract="0.28696985"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05043"
                           xFract="0.24294194"
                           y3="4.25382"
                           yFract="0.50400711"
                           z3="8.63481"
                           zFract="0.38860531"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.12462"
                           xFract="0.0147654"
                           y3="6.27487"
                           yFract="0.74346801"
                           z3="8.63549"
                           zFract="0.38863591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19632"
                           xFract="0.49719431"
                           y3="4.22653"
                           yFract="0.5007737"
                           z3="6.41722"
                           zFract="0.28880378"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34539"
                           xFract="0.75182346"
                           y3="4.19949"
                           yFract="0.49756991"
                           z3="4.28789"
                           zFract="0.19297435"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01173"
                           xFract="0.00138981"
                           y3="2.10459"
                           yFract="0.249359"
                           z3="8.49984"
                           zFract="0.38253105"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0230"
                           xFract="0.00272512"
                           y3="6.3380"
                           yFract="0.75094787"
                           z3="4.17393"
                           zFract="0.18784563"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.15122"
                           xFract="0.49185071"
                           y3="2.11943"
                           yFract="0.2511173"
                           z3="8.54234"
                           zFract="0.38444374"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23239"
                           xFract="0.50146801"
                           y3="2.11581"
                           yFract="0.25068839"
                           z3="4.28367"
                           zFract="0.19278443"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.14879"
                           xFract="0.4915628"
                           y3="6.28024"
                           yFract="0.74410427"
                           z3="8.53306"
                           zFract="0.3840261"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.4223"
                           xFract="0.99790284"
                           y3="2.07408"
                           yFract="0.24574408"
                           z3="6.34572"
                           zFract="0.28558596"/>
                     <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="2.26353"
                           xFract="0.26819076"
                           y3="-0.0070"
                           yFract="-0.00082938"
                           z3="6.35129"
                           zFract="0.28583663"/>
                     <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="8.40164"
                           xFract="0.99545498"
                           y3="0.06742"
                           yFract="0.00798815"
                           z3="4.33727"
                           zFract="0.19519667"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41116"
                           xFract="0.99658294"
                           y3="8.29259"
                           yFract="0.98253436"
                           z3="8.4584"
                           zFract="0.38066607"/>
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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="0.25084479"
                           y3="2.09301"
                           yFract="0.24798697"
                           z3="4.28147"
                           zFract="0.19268542"/>
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                           xFract="0.23773223"
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                           yFract="0.24511611"
                           z3="8.49686"
                           zFract="0.38239694"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50198697"
                           y3="1.96003"
                           yFract="0.23223104"
                           z3="6.39648"
                           zFract="0.28787039"/>
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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="0.72956161"
                           y3="-0.04166"
                           yFract="-0.00493602"
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                           zFract="0.28902565"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.504109"
                           y3="8.4187"
                           yFract="0.9974763"
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                           zFract="0.18909991"/>
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                           xFract="0.50008768"
                           y3="0.07636"
                           yFract="0.00904739"
                           z3="8.61786"
                           zFract="0.38784248"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75099289"
                           y3="2.00136"
                           yFract="0.23712796"
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                           zFract="0.19473222"/>
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                           x3="6.44203"
                           xFract="0.7632737"
                           y3="2.10071"
                           yFract="0.24889929"
                           z3="8.58301"
                           zFract="0.38627408"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="8.4221"
                           xFract="0.99787915"
                           y3="6.3618"
                           yFract="0.75376777"
                           z3="6.2224"
                           zFract="0.280036"/>
                     <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="2.23238"
                           xFract="0.2645"
                           y3="4.22177"
                           yFract="0.50020972"
                           z3="6.22994"
                           zFract="0.28037534"/>
                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.73334242"
                           y3="6.3524"
                           yFract="0.75265403"
                           z3="10.12023"
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                           y3="2.1170"
                           yFract="0.25082938"
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                           y3="0.01072"
                           yFract="0.00127014"
                           z3="4.25642"
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                           xFract="0.50153436"
                           y3="6.33567"
                           yFract="0.7506718"
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                           xFract="0.5000"
                           y3="4.2200"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21952"
                           xFract="0.49994313"
                           y3="-0.00605"
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                           zFract="0.28844914"/>
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                           xFract="0.75283768"
                           y3="2.12797"
                           yFract="0.25212915"
                           z3="6.3959"
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                           y3="6.29617"
                           yFract="0.74599171"
                           z3="6.23141"
                           zFract="0.28044149"/>
                     <atom elementType="Ni"
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                           xFract="0.25141351"
                           y3="0.00221"
                           yFract="0.00026185"
                           z3="4.24398"
                           zFract="0.1909982"/>
                     <atom elementType="Mg"
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                           x3="2.14046"
                           xFract="0.253609"
                           y3="4.20558"
                           yFract="0.49829147"
                           z3="4.20239"
                           zFract="0.18912646"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31944"
                           xFract="0.74874882"
                           y3="0.04876"
                           yFract="0.00577725"
                           z3="8.45967"
                           zFract="0.38072322"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1428"
                           yFract="0.25388626"
                           z3="6.36981"
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                           xFract="0.25198934"
                           y3="6.29888"
                           yFract="0.7463128"
                           z3="6.33449"
                           zFract="0.28508056"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="-0.01495"
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                           zFract="0.37957786"/>
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                           xFract="0.74746445"
                           y3="4.15042"
                           yFract="0.49175592"
                           z3="8.5310"
                           zFract="0.38393339"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00180332"
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                           y3="0.0000"
                           yFract="0.0000"
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                           y3="4.25393"
                           yFract="0.50402014"
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                           yFract="0.74348934"
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                           zFract="0.38867687"/>
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                           xFract="0.49719313"
                           y3="4.22627"
                           yFract="0.50074289"
                           z3="6.41799"
                           zFract="0.28883843"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.19934"
                           yFract="0.49755213"
                           z3="4.2884"
                           zFract="0.1929973"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00142062"
                           y3="2.10483"
                           yFract="0.24938744"
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                           y3="6.33805"
                           yFract="0.75095379"
                           z3="4.17401"
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                           xFract="0.0000"
                           y3="4.2200"
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                           zFract="0.09495005"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.0000"/>
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                           xFract="0.2500"
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                     <bond atomRefs2="a17 a50" order="S"/>
                     <bond atomRefs2="a17 a51" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
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                     <bond atomRefs2="a18 a71" order="S"/>
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                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.18327"
                           xFract="0.73261493"
                           y3="6.35244"
                           yFract="0.75265877"
                           z3="10.12171"
                           zFract="0.4555225"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00489"
                           xFract="0.00057938"
                           y3="2.11698"
                           yFract="0.25082701"
                           z3="4.22963"
                           zFract="0.19035239"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32701"
                           xFract="0.74964573"
                           y3="0.01086"
                           yFract="0.00128673"
                           z3="4.25652"
                           zFract="0.19156256"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2332"
                           xFract="0.50156398"
                           y3="6.33552"
                           yFract="0.75065403"
                           z3="4.23643"
                           zFract="0.19065842"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21647"
                           xFract="0.49958175"
                           y3="-0.00603"
                           yFract="-0.00071445"
                           z3="6.41032"
                           zFract="0.28849325"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35416"
                           xFract="0.75286256"
                           y3="2.12833"
                           yFract="0.2521718"
                           z3="6.39723"
                           zFract="0.28790414"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38005"
                           xFract="0.75593009"
                           y3="6.29593"
                           yFract="0.74596327"
                           z3="6.23209"
                           zFract="0.2804721"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12222"
                           xFract="0.25144787"
                           y3="0.00209"
                           yFract="0.00024763"
                           z3="4.24449"
                           zFract="0.19102115"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14071"
                           xFract="0.25363863"
                           y3="4.20553"
                           yFract="0.49828555"
                           z3="4.20273"
                           zFract="0.18914176"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3192"
                           xFract="0.74872038"
                           y3="0.04833"
                           yFract="0.0057263"
                           z3="8.4612"
                           zFract="0.38079208"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10113"
                           xFract="0.24894905"
                           y3="2.14256"
                           yFract="0.25385782"
                           z3="6.37047"
                           zFract="0.28669982"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12702"
                           xFract="0.25201659"
                           y3="6.29914"
                           yFract="0.7463436"
                           z3="6.33499"
                           zFract="0.28510306"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09776"
                           xFract="0.24854976"
                           y3="-0.01533"
                           yFract="-0.00181635"
                           z3="8.43499"
                           zFract="0.37961251"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30835"
                           xFract="0.74743483"
                           y3="4.15023"
                           yFract="0.49173341"
                           z3="8.53295"
                           zFract="0.38402115"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01502"
                           xFract="0.00177962"
                           y3="4.25259"
                           yFract="0.50386137"
                           z3="6.40861"
                           zFract="0.28841629"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0108"
                           xFract="-0.00127962"
                           y3="8.41293"
                           yFract="0.99679265"
                           z3="6.3776"
                           zFract="0.2870207"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05021"
                           xFract="0.24291588"
                           y3="4.25407"
                           yFract="0.50403673"
                           z3="8.63666"
                           zFract="0.38868857"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.12294"
                           xFract="0.01456635"
                           y3="6.27528"
                           yFract="0.74351659"
                           z3="8.63751"
                           zFract="0.38872682"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1963"
                           xFract="0.49719194"
                           y3="4.22596"
                           yFract="0.50070616"
                           z3="6.41894"
                           zFract="0.28888119"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34546"
                           xFract="0.75183175"
                           y3="4.19916"
                           yFract="0.49753081"
                           z3="4.28902"
                           zFract="0.1930252"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01231"
                           xFract="0.00145853"
                           y3="2.10512"
                           yFract="0.2494218"
                           z3="8.5021"
                           zFract="0.38263276"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02321"
                           xFract="0.00275"
                           y3="6.33811"
                           yFract="0.7509609"
                           z3="4.1741"
                           zFract="0.18785329"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.14989"
                           xFract="0.49169313"
                           y3="2.11869"
                           yFract="0.25102962"
                           z3="8.54524"
                           zFract="0.38457426"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23251"
                           xFract="0.50148223"
                           y3="2.11525"
                           yFract="0.25062204"
                           z3="4.28522"
                           zFract="0.19285419"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.14894"
                           xFract="0.49158057"
                           y3="6.27845"
                           yFract="0.74389218"
                           z3="8.53478"
                           zFract="0.38410351"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42189"
                           xFract="0.99785427"
                           y3="2.07387"
                           yFract="0.24571919"
                           z3="6.34629"
                           zFract="0.28561161"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.2656"
                           xFract="0.26843602"
                           y3="-0.0070"
                           yFract="-0.00082938"
                           z3="6.35258"
                           zFract="0.28589469"/>
                     <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="8.40139"
                           xFract="0.99542536"
                           y3="0.06746"
                           yFract="0.00799289"
                           z3="4.3382"
                           zFract="0.19523852"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41026"
                           xFract="0.9964763"
                           y3="8.29009"
                           yFract="0.98223815"
                           z3="8.45937"
                           zFract="0.38070972"/>
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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="0.25081754"
                           y3="2.09304"
                           yFract="0.24799052"
                           z3="4.28176"
                           zFract="0.19269847"/>
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                           xFract="0.23738626"
                           y3="2.06864"
                           yFract="0.24509953"
                           z3="8.49841"
                           zFract="0.3824667"/>
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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="0.50207109"
                           y3="1.96033"
                           yFract="0.23226659"
                           z3="6.39733"
                           zFract="0.28790864"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.72980806"
                           y3="-0.04139"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50415877"
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                           yFract="0.99747038"
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                           xFract="0.50008886"
                           y3="0.07964"
                           yFract="0.00943602"
                           z3="8.61984"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.75096801"
                           y3="2.0009"
                           yFract="0.23707346"
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                           xFract="0.76354028"
                           y3="2.10072"
                           yFract="0.24890047"
                           z3="8.58469"
                           zFract="0.38634968"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="8.42265"
                           xFract="0.99794431"
                           y3="6.36173"
                           yFract="0.75375948"
                           z3="6.22212"
                           zFract="0.2800234"/>
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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="2.2325"
                           xFract="0.26451422"
                           y3="4.22186"
                           yFract="0.50022038"
                           z3="6.23092"
                           zFract="0.28041944"/>
                     <atom elementType="O"
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                           x3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.67">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.73281043"
                           y3="6.35243"
                           yFract="0.75265758"
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                           y3="2.11699"
                           yFract="0.2508282"
                           z3="4.22936"
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                           y3="0.01082"
                           yFract="0.00128199"
                           z3="4.25649"
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                           xFract="0.50155687"
                           y3="6.33556"
                           yFract="0.75065877"
                           z3="4.23635"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21729"
                           xFract="0.49967891"
                           y3="-0.00603"
                           yFract="-0.00071445"
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                           zFract="0.28848155"/>
                     <atom elementType="Ni"
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                           xFract="0.75285664"
                           y3="2.12823"
                           yFract="0.25215995"
                           z3="6.39687"
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                     <atom elementType="Ni"
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                           xFract="0.75591469"
                           y3="6.2960"
                           yFract="0.74597156"
                           z3="6.23191"
                           zFract="0.280464"/>
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                           xFract="0.25143957"
                           y3="0.00212"
                           yFract="0.00025118"
                           z3="4.24435"
                           zFract="0.19101485"/>
                     <atom elementType="Mg"
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                           x3="2.14065"
                           xFract="0.25363152"
                           y3="4.20554"
                           yFract="0.49828673"
                           z3="4.20264"
                           zFract="0.18913771"/>
                     <atom elementType="Mg"
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                           x3="6.31927"
                           xFract="0.74872867"
                           y3="0.04844"
                           yFract="0.00573934"
                           z3="8.46079"
                           zFract="0.38077363"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.14263"
                           yFract="0.25386611"
                           z3="6.37029"
                           zFract="0.28669172"/>
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                           xFract="0.25200829"
                           y3="6.29907"
                           yFract="0.74633531"
                           z3="6.33486"
                           zFract="0.28509721"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="-0.01523"
                           yFract="-0.0018045"
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                           zFract="0.37960306"/>
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                           xFract="0.74744313"
                           y3="4.15028"
                           yFract="0.49173934"
                           z3="8.53242"
                           zFract="0.3839973"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.2525"
                           yFract="0.50385071"
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                           zFract="0.28841089"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="4.25403"
                           yFract="0.50403199"
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                           y3="6.27522"
                           yFract="0.74350948"
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                           zFract="0.38871332"/>
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                           y3="4.22604"
                           yFract="0.50071564"
                           z3="6.41868"
                           zFract="0.28886949"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75183057"
                           y3="4.19921"
                           yFract="0.49753673"
                           z3="4.28885"
                           zFract="0.19301755"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00144905"
                           y3="2.10504"
                           yFract="0.24941232"
                           z3="8.50177"
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                           xFract="0.00274645"
                           y3="6.3381"
                           yFract="0.75095972"
                           z3="4.17407"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           yFract="0.7500"
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                           xFract="0.2500"
                           y3="2.1100"
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                     <bond atomRefs2="a17 a51" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
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                     <bond atomRefs2="a19 a52" order="S"/>
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                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.18356"
                           xFract="0.73264929"
                           y3="6.35244"
                           yFract="0.75265877"
                           z3="10.12164"
                           zFract="0.45551935"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00489"
                           xFract="0.00057938"
                           y3="2.11698"
                           yFract="0.25082701"
                           z3="4.22958"
                           zFract="0.19035014"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3270"
                           xFract="0.74964455"
                           y3="0.01086"
                           yFract="0.00128673"
                           z3="4.25652"
                           zFract="0.19156256"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23319"
                           xFract="0.5015628"
                           y3="6.33553"
                           yFract="0.75065521"
                           z3="4.23642"
                           zFract="0.19065797"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21661"
                           xFract="0.49959834"
                           y3="-0.00603"
                           yFract="-0.00071445"
                           z3="6.41028"
                           zFract="0.28849145"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35415"
                           xFract="0.75286137"
                           y3="2.12831"
                           yFract="0.25216943"
                           z3="6.39717"
                           zFract="0.28790144"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38003"
                           xFract="0.75592773"
                           y3="6.29594"
                           yFract="0.74596445"
                           z3="6.23206"
                           zFract="0.28047075"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12221"
                           xFract="0.25144668"
                           y3="0.00209"
                           yFract="0.00024763"
                           z3="4.24447"
                           zFract="0.19102025"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1407"
                           xFract="0.25363744"
                           y3="4.20553"
                           yFract="0.49828555"
                           z3="4.20271"
                           zFract="0.18914086"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31921"
                           xFract="0.74872156"
                           y3="0.04835"
                           yFract="0.00572867"
                           z3="8.46113"
                           zFract="0.38078893"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10114"
                           xFract="0.24895024"
                           y3="2.14257"
                           yFract="0.253859"
                           z3="6.37043"
                           zFract="0.28669802"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1270"
                           xFract="0.25201422"
                           y3="6.29913"
                           yFract="0.74634242"
                           z3="6.33497"
                           zFract="0.28510216"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09778"
                           xFract="0.24855213"
                           y3="-0.01531"
                           yFract="-0.00181398"
                           z3="8.43496"
                           zFract="0.37961116"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30836"
                           xFract="0.74743602"
                           y3="4.15024"
                           yFract="0.4917346"
                           z3="8.53286"
                           zFract="0.3840171"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01503"
                           xFract="0.00178081"
                           y3="4.25257"
                           yFract="0.503859"
                           z3="6.40859"
                           zFract="0.28841539"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01081"
                           xFract="-0.00128081"
                           y3="8.41295"
                           yFract="0.99679502"
                           z3="6.37757"
                           zFract="0.28701935"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05022"
                           xFract="0.24291706"
                           y3="4.25406"
                           yFract="0.50403555"
                           z3="8.63661"
                           zFract="0.38868632"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.12298"
                           xFract="0.01457109"
                           y3="6.27527"
                           yFract="0.7435154"
                           z3="8.63746"
                           zFract="0.38872457"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1963"
                           xFract="0.49719194"
                           y3="4.22597"
                           yFract="0.50070735"
                           z3="6.41889"
                           zFract="0.28887894"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34546"
                           xFract="0.75183175"
                           y3="4.19917"
                           yFract="0.49753199"
                           z3="4.28899"
                           zFract="0.19302385"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0123"
                           xFract="0.00145735"
                           y3="2.1051"
                           yFract="0.24941943"
                           z3="8.50205"
                           zFract="0.38263051"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0232"
                           xFract="0.00274882"
                           y3="6.33811"
                           yFract="0.7509609"
                           z3="4.17409"
                           zFract="0.18785284"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.14992"
                           xFract="0.49169668"
                           y3="2.11871"
                           yFract="0.25103199"
                           z3="8.54516"
                           zFract="0.38457066"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23251"
                           xFract="0.50148223"
                           y3="2.11526"
                           yFract="0.25062322"
                           z3="4.28518"
                           zFract="0.19285239"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.14893"
                           xFract="0.49157938"
                           y3="6.2785"
                           yFract="0.7438981"
                           z3="8.53474"
                           zFract="0.38410171"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.4219"
                           xFract="0.99785545"
                           y3="2.07387"
                           yFract="0.24571919"
                           z3="6.34628"
                           zFract="0.28561116"/>
                     <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="2.26555"
                           xFract="0.26843009"
                           y3="-0.0070"
                           yFract="-0.00082938"
                           z3="6.35255"
                           zFract="0.28589334"/>
                     <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="8.40139"
                           xFract="0.99542536"
                           y3="0.06746"
                           yFract="0.00799289"
                           z3="4.33818"
                           zFract="0.19523762"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41028"
                           xFract="0.99647867"
                           y3="8.29015"
                           yFract="0.98224526"
                           z3="8.45934"
                           zFract="0.38070837"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25081872"
                           y3="2.09304"
                           yFract="0.24799052"
                           z3="4.28175"
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                           xFract="0.23739573"
                           y3="2.06864"
                           yFract="0.24509953"
                           z3="8.49837"
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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="0.50206872"
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                           yFract="0.2322654"
                           z3="6.3973"
                           zFract="0.28790729"/>
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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="0.72980095"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50415758"
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                           yFract="0.99747038"
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                           xFract="0.50008886"
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                           yFract="0.00942654"
                           z3="8.61979"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75096801"
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                           yFract="0.23707464"
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                           zFract="0.19476598"/>
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                           xFract="0.76353436"
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                           yFract="0.24890047"
                           z3="8.58465"
                           zFract="0.38634788"/>
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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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                           x3="8.42264"
                           xFract="0.99794313"
                           y3="6.36174"
                           yFract="0.75376066"
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                           zFract="0.28002385"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.2325"
                           xFract="0.26451422"
                           y3="4.22186"
                           yFract="0.50022038"
                           z3="6.2309"
                           zFract="0.28041854"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.70">
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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="0.73253318"
                           y3="6.35246"
                           yFract="0.75266114"
                           z3="10.12194"
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                           y3="2.11696"
                           yFract="0.25082464"
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                           y3="0.01087"
                           yFract="0.00128791"
                           z3="4.25663"
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                     <atom elementType="Ni"
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                           xFract="0.50157109"
                           y3="6.33553"
                           yFract="0.75065521"
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                           xFract="0.5000"
                           y3="4.2200"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.49967773"
                           y3="-0.00602"
                           yFract="-0.00071327"
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                           zFract="0.28849775"/>
                     <atom elementType="Ni"
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                           xFract="0.752859"
                           y3="2.12825"
                           yFract="0.25216232"
                           z3="6.39726"
                           zFract="0.28790549"/>
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                           xFract="0.75593246"
                           y3="6.2960"
                           yFract="0.74597156"
                           z3="6.23215"
                           zFract="0.2804748"/>
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                           xFract="0.2514455"
                           y3="0.00211"
                           yFract="0.00025"
                           z3="4.24444"
                           zFract="0.1910189"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14075"
                           xFract="0.25364336"
                           y3="4.20553"
                           yFract="0.49828555"
                           z3="4.20276"
                           zFract="0.18914311"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31917"
                           xFract="0.74871682"
                           y3="0.04829"
                           yFract="0.00572156"
                           z3="8.46135"
                           zFract="0.38079883"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
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                           z3="2.10979"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.24894431"
                           y3="2.14263"
                           yFract="0.25386611"
                           z3="6.37051"
                           zFract="0.28670162"/>
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                           xFract="0.25201777"
                           y3="6.29912"
                           yFract="0.74634123"
                           z3="6.33502"
                           zFract="0.28510441"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="-0.01538"
                           yFract="-0.00182227"
                           z3="8.43514"
                           zFract="0.37961926"/>
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                           xFract="0.74743246"
                           y3="4.15018"
                           yFract="0.49172749"
                           z3="8.53307"
                           zFract="0.38402655"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.25264"
                           yFract="0.5038673"
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                           zFract="0.28841989"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="4.25408"
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                           z3="8.6368"
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                           y3="6.27523"
                           yFract="0.74351066"
                           z3="8.63767"
                           zFract="0.38873402"/>
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                           xFract="0.49718602"
                           y3="4.22597"
                           yFract="0.50070735"
                           z3="6.41902"
                           zFract="0.28888479"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.19911"
                           yFract="0.49752488"
                           z3="4.28906"
                           zFract="0.193027"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00146445"
                           y3="2.10517"
                           yFract="0.24942773"
                           z3="8.50222"
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                           y3="6.3381"
                           yFract="0.75095972"
                           z3="4.17406"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.0000"/>
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                           xFract="0.2500"
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                           z3="2.10979"
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                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a65" order="S"/>
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                     <bond atomRefs2="a18 a71" order="S"/>
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                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
                     <atom elementType="H"
                           id="a1"
                           x3="6.17375"
                           xFract="0.73148697"
                           y3="6.35267"
                           yFract="0.75268602"
                           z3="10.12467"
                           zFract="0.45565572"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00435"
                           xFract="0.0005154"
                           y3="2.11671"
                           yFract="0.25079502"
                           z3="4.23005"
                           zFract="0.19037129"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3268"
                           xFract="0.74962085"
                           y3="0.01095"
                           yFract="0.00129739"
                           z3="4.25766"
                           zFract="0.19161386"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23385"
                           xFract="0.501641"
                           y3="6.33558"
                           yFract="0.75066114"
                           z3="4.23708"
                           zFract="0.19068767"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22326"
                           xFract="0.50038626"
                           y3="-0.00588"
                           yFract="-0.00069668"
                           z3="6.4117"
                           zFract="0.28855536"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35388"
                           xFract="0.75282938"
                           y3="2.12776"
                           yFract="0.25210427"
                           z3="6.39812"
                           zFract="0.28794419"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38049"
                           xFract="0.75598223"
                           y3="6.29647"
                           yFract="0.74602725"
                           z3="6.23296"
                           zFract="0.28051125"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12208"
                           xFract="0.25143128"
                           y3="0.00223"
                           yFract="0.00026422"
                           z3="4.24416"
                           zFract="0.1910063"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14115"
                           xFract="0.25369076"
                           y3="4.20553"
                           yFract="0.49828555"
                           z3="4.20322"
                           zFract="0.18916382"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31879"
                           xFract="0.7486718"
                           y3="0.04779"
                           yFract="0.00566232"
                           z3="8.46331"
                           zFract="0.38088704"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10062"
                           xFract="0.24888863"
                           y3="2.14318"
                           yFract="0.25393128"
                           z3="6.37119"
                           zFract="0.28673222"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12729"
                           xFract="0.25204858"
                           y3="6.29898"
                           yFract="0.74632464"
                           z3="6.33551"
                           zFract="0.28512646"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09693"
                           xFract="0.24845142"
                           y3="-0.01597"
                           yFract="-0.00189218"
                           z3="8.43676"
                           zFract="0.37969217"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30798"
                           xFract="0.747391"
                           y3="4.14959"
                           yFract="0.49165758"
                           z3="8.53501"
                           zFract="0.38411386"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01486"
                           xFract="0.00176066"
                           y3="4.25323"
                           yFract="0.5039372"
                           z3="6.40961"
                           zFract="0.2884613"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01142"
                           xFract="-0.00135308"
                           y3="8.41245"
                           yFract="0.99673578"
                           z3="6.37842"
                           zFract="0.28705761"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0494"
                           xFract="0.24281991"
                           y3="4.25424"
                           yFract="0.50405687"
                           z3="8.63847"
                           zFract="0.38877003"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.12119"
                           xFract="0.014359"
                           y3="6.2749"
                           yFract="0.74347156"
                           z3="8.63955"
                           zFract="0.38881863"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19582"
                           xFract="0.49713507"
                           y3="4.22597"
                           yFract="0.50070735"
                           z3="6.42016"
                           zFract="0.28893609"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34566"
                           xFract="0.75185545"
                           y3="4.19859"
                           yFract="0.49746327"
                           z3="4.28965"
                           zFract="0.19305356"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01289"
                           xFract="0.00152725"
                           y3="2.10581"
                           yFract="0.24950355"
                           z3="8.50376"
                           zFract="0.38270747"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02318"
                           xFract="0.00274645"
                           y3="6.33804"
                           yFract="0.75095261"
                           z3="4.17372"
                           zFract="0.18783618"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.14877"
                           xFract="0.49156043"
                           y3="2.11863"
                           yFract="0.25102251"
                           z3="8.54746"
                           zFract="0.38467417"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23253"
                           xFract="0.5014846"
                           y3="2.11517"
                           yFract="0.25061256"
                           z3="4.28656"
                           zFract="0.19291449"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.14831"
                           xFract="0.49150592"
                           y3="6.27666"
                           yFract="0.74368009"
                           z3="8.53563"
                           zFract="0.38414176"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42182"
                           xFract="0.99784597"
                           y3="2.07365"
                           yFract="0.24569313"
                           z3="6.34718"
                           zFract="0.28565167"/>
                     <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="2.26314"
                           xFract="0.26814455"
                           y3="-0.00704"
                           yFract="-0.00083412"
                           z3="6.35356"
                           zFract="0.28593879"/>
                     <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="8.40124"
                           xFract="0.99540758"
                           y3="0.06722"
                           yFract="0.00796445"
                           z3="4.33944"
                           zFract="0.19529433"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41029"
                           xFract="0.99647986"
                           y3="8.28866"
                           yFract="0.98206872"
                           z3="8.45988"
                           zFract="0.38073267"/>
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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="0.25078673"
                           y3="2.09271"
                           yFract="0.24795142"
                           z3="4.28253"
                           zFract="0.19273312"/>
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                           xFract="0.23717654"
                           y3="2.06821"
                           yFract="0.24504858"
                           z3="8.49969"
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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="0.50194194"
                           y3="1.96083"
                           yFract="0.23232583"
                           z3="6.39832"
                           zFract="0.2879532"/>
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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="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50425355"
                           y3="8.41841"
                           yFract="0.99744194"
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                           xFract="0.4999064"
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                           yFract="0.00965047"
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                           zFract="0.38801305"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75096919"
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                           yFract="0.2370154"
                           z3="4.32851"
                           zFract="0.19480243"/>
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                           xFract="0.76370735"
                           y3="2.10123"
                           yFract="0.2489609"
                           z3="8.58643"
                           zFract="0.38642799"/>
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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="0.99805687"
                           y3="6.36152"
                           yFract="0.7537346"
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                           zFract="0.28001575"/>
                     <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"/>
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                           id="a65"
                           x3="2.23264"
                           xFract="0.26453081"
                           y3="4.22149"
                           yFract="0.50017654"
                           z3="6.23191"
                           zFract="0.280464"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.73">
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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="0.73136493"
                           y3="6.35271"
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                           yFract="0.25079147"
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                           y3="0.01095"
                           yFract="0.00129739"
                           z3="4.25778"
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                           xFract="0.50164929"
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                           yFract="0.75066232"
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.7500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.50045498"
                           y3="-0.00586"
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                           zFract="0.28856211"/>
                     <atom elementType="Ni"
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                           xFract="0.75282464"
                           y3="2.1277"
                           yFract="0.25209716"
                           z3="6.3982"
                           zFract="0.28794779"/>
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                           xFract="0.75598815"
                           y3="6.29651"
                           yFract="0.74603199"
                           z3="6.23307"
                           zFract="0.2805162"/>
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                           xFract="0.25142891"
                           y3="0.00225"
                           yFract="0.00026659"
                           z3="4.24413"
                           zFract="0.19100495"/>
                     <atom elementType="Mg"
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                           x3="2.1412"
                           xFract="0.25369668"
                           y3="4.20553"
                           yFract="0.49828555"
                           z3="4.20328"
                           zFract="0.18916652"/>
                     <atom elementType="Mg"
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                           x3="6.31874"
                           xFract="0.74866588"
                           y3="0.04776"
                           yFract="0.00565877"
                           z3="8.46356"
                           zFract="0.38089829"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.2488827"
                           y3="2.14323"
                           yFract="0.2539372"
                           z3="6.37127"
                           zFract="0.28673582"/>
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                           xFract="0.25205213"
                           y3="6.29898"
                           yFract="0.74632464"
                           z3="6.33556"
                           zFract="0.28512871"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="-0.01604"
                           yFract="-0.00190047"
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                           zFract="0.37969982"/>
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                           y3="4.14952"
                           yFract="0.49164929"
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                           zFract="0.38412331"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.25329"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="4.25426"
                           yFract="0.50405924"
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                           y3="6.27485"
                           yFract="0.74346564"
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                           y3="4.22597"
                           yFract="0.50070735"
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                           zFract="0.28894194"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.19852"
                           yFract="0.49745498"
                           z3="4.28971"
                           zFract="0.19305626"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.00153199"
                           y3="2.10589"
                           yFract="0.24951303"
                           z3="8.50393"
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                           y3="6.33802"
                           yFract="0.75095024"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           y3="2.11862"
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                     <bond atomRefs2="a18 a71" order="S"/>
                     <bond atomRefs2="a18 a70" order="S"/>
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                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.16344"
                           xFract="0.7302654"
                           y3="6.3531"
                           yFract="0.75273697"
                           z3="10.13397"
                           zFract="0.45607426"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00383"
                           xFract="0.00045379"
                           y3="2.11636"
                           yFract="0.25075355"
                           z3="4.23031"
                           zFract="0.19038299"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32662"
                           xFract="0.74959953"
                           y3="0.01094"
                           yFract="0.00129621"
                           z3="4.25884"
                           zFract="0.19166697"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23452"
                           xFract="0.50172038"
                           y3="6.33567"
                           yFract="0.7506718"
                           z3="4.23781"
                           zFract="0.19072052"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22908"
                           xFract="0.50107583"
                           y3="-0.0056"
                           yFract="-0.00066351"
                           z3="6.41323"
                           zFract="0.28862421"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35355"
                           xFract="0.75279028"
                           y3="2.12719"
                           yFract="0.25203673"
                           z3="6.39895"
                           zFract="0.28798155"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38099"
                           xFract="0.75604147"
                           y3="6.29686"
                           yFract="0.74607346"
                           z3="6.23399"
                           zFract="0.28055761"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12188"
                           xFract="0.25140758"
                           y3="0.00244"
                           yFract="0.0002891"
                           z3="4.2439"
                           zFract="0.1909946"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14161"
                           xFract="0.25374526"
                           y3="4.20554"
                           yFract="0.49828673"
                           z3="4.20376"
                           zFract="0.18918812"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31836"
                           xFract="0.74862085"
                           y3="0.04742"
                           yFract="0.00561848"
                           z3="8.46584"
                           zFract="0.3810009"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1001"
                           xFract="0.24882701"
                           y3="2.14367"
                           yFract="0.25398934"
                           z3="6.37199"
                           zFract="0.28676823"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12758"
                           xFract="0.25208294"
                           y3="6.29898"
                           yFract="0.74632464"
                           z3="6.33605"
                           zFract="0.28515077"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09612"
                           xFract="0.24835545"
                           y3="-0.01668"
                           yFract="-0.0019763"
                           z3="8.43845"
                           zFract="0.37976823"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3075"
                           xFract="0.74733412"
                           y3="4.1489"
                           yFract="0.49157583"
                           z3="8.53713"
                           zFract="0.38420927"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01467"
                           xFract="0.00173815"
                           y3="4.25389"
                           yFract="0.5040154"
                           z3="6.41078"
                           zFract="0.28851395"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01198"
                           xFract="-0.00141943"
                           y3="8.41201"
                           yFract="0.99668365"
                           z3="6.37931"
                           zFract="0.28709766"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04835"
                           xFract="0.2426955"
                           y3="4.25443"
                           yFract="0.50407938"
                           z3="8.64055"
                           zFract="0.38886364"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.11928"
                           xFract="0.0141327"
                           y3="6.27444"
                           yFract="0.74341706"
                           z3="8.64187"
                           zFract="0.38892304"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1953"
                           xFract="0.49707346"
                           y3="4.22603"
                           yFract="0.50071445"
                           z3="6.42147"
                           zFract="0.28899505"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3459"
                           xFract="0.75188389"
                           y3="4.19792"
                           yFract="0.49738389"
                           z3="4.29031"
                           zFract="0.19308326"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01322"
                           xFract="0.00156635"
                           y3="2.10659"
                           yFract="0.24959597"
                           z3="8.50545"
                           zFract="0.38278353"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02319"
                           xFract="0.00274763"
                           y3="6.33791"
                           yFract="0.7509372"
                           z3="4.17328"
                           zFract="0.18781638"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.14743"
                           xFract="0.49140166"
                           y3="2.11854"
                           yFract="0.25101185"
                           z3="8.54986"
                           zFract="0.38478218"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23239"
                           xFract="0.50146801"
                           y3="2.1152"
                           yFract="0.25061611"
                           z3="4.28799"
                           zFract="0.19297885"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.14742"
                           xFract="0.49140047"
                           y3="6.27468"
                           yFract="0.7434455"
                           z3="8.53645"
                           zFract="0.38417867"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42158"
                           xFract="0.99781754"
                           y3="2.0734"
                           yFract="0.24566351"
                           z3="6.34836"
                           zFract="0.28570477"/>
                     <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="2.26097"
                           xFract="0.26788744"
                           y3="-0.00713"
                           yFract="-0.00084479"
                           z3="6.35466"
                           zFract="0.2859883"/>
                     <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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                           x3="8.40099"
                           xFract="0.99537796"
                           y3="0.06689"
                           yFract="0.00792536"
                           z3="4.34092"
                           zFract="0.19536094"/>
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                           id="a48"
                           x3="8.4102"
                           xFract="0.99646919"
                           y3="8.28703"
                           yFract="0.98187559"
                           z3="8.46047"
                           zFract="0.38075923"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25075"
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                           yFract="0.2479064"
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                           xFract="0.23696445"
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                           yFract="0.24499408"
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                           yFract="0.23239218"
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                           y3="0.0000"
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                           yFract="0.2500"
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                           xFract="0.75096919"
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                           yFract="0.23695498"
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                           xFract="0.0000"
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                           xFract="0.99818009"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.26454858"
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                           yFract="0.50012678"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.76">
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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="0.73070142"
                           y3="6.35295"
                           yFract="0.75271919"
                           z3="10.13065"
                           zFract="0.45592484"/>
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                           xFract="0.0004763"
                           y3="2.11648"
                           yFract="0.25076777"
                           z3="4.23022"
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                           xFract="0.74960782"
                           y3="0.01094"
                           yFract="0.00129621"
                           z3="4.25842"
                           zFract="0.19164806"/>
                     <atom elementType="Ni"
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                           x3="4.23428"
                           xFract="0.50169194"
                           y3="6.33564"
                           yFract="0.75066825"
                           z3="4.23755"
                           zFract="0.19070882"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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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="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2270"
                           xFract="0.50082938"
                           y3="-0.0057"
                           yFract="-0.00067536"
                           z3="6.41269"
                           zFract="0.28859991"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35367"
                           xFract="0.7528045"
                           y3="2.12739"
                           yFract="0.25206043"
                           z3="6.39866"
                           zFract="0.2879685"/>
                     <atom elementType="Ni"
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                           x3="6.38081"
                           xFract="0.75602014"
                           y3="6.29672"
                           yFract="0.74605687"
                           z3="6.23362"
                           zFract="0.28054095"/>
                     <atom elementType="Ni"
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                           x3="2.12195"
                           xFract="0.25141588"
                           y3="0.00236"
                           yFract="0.00027962"
                           z3="4.24399"
                           zFract="0.19099865"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14145"
                           xFract="0.2537263"
                           y3="4.20554"
                           yFract="0.49828673"
                           z3="4.20357"
                           zFract="0.18917957"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31851"
                           xFract="0.74863863"
                           y3="0.04755"
                           yFract="0.00563389"
                           z3="8.46494"
                           zFract="0.3809604"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.10029"
                           xFract="0.24884953"
                           y3="2.1435"
                           yFract="0.25396919"
                           z3="6.3717"
                           zFract="0.28675518"/>
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                           id="a18"
                           x3="2.12748"
                           xFract="0.25207109"
                           y3="6.29898"
                           yFract="0.74632464"
                           z3="6.33586"
                           zFract="0.28514221"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24838981"
                           y3="-0.01643"
                           yFract="-0.00194668"
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                           zFract="0.37974077"/>
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                           xFract="0.74735427"
                           y3="4.14915"
                           yFract="0.49160545"
                           z3="8.53637"
                           zFract="0.38417507"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00174645"
                           y3="4.25365"
                           yFract="0.50398697"
                           z3="6.41036"
                           zFract="0.28849505"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="8.41217"
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                           z3="6.37899"
                           zFract="0.28708326"/>
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                           y3="4.25436"
                           yFract="0.50407109"
                           z3="8.63981"
                           zFract="0.38883033"/>
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                           xFract="0.01421327"
                           y3="6.2746"
                           yFract="0.74343602"
                           z3="8.64104"
                           zFract="0.38888569"/>
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                           xFract="0.49709597"
                           y3="4.22601"
                           yFract="0.50071209"
                           z3="6.4210"
                           zFract="0.2889739"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75187322"
                           y3="4.19816"
                           yFract="0.49741232"
                           z3="4.29007"
                           zFract="0.19307246"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00155213"
                           y3="2.10631"
                           yFract="0.2495628"
                           z3="8.50485"
                           zFract="0.38275653"/>
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                           xFract="0.00274763"
                           y3="6.33796"
                           yFract="0.75094313"
                           z3="4.17344"
                           zFract="0.18782358"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.5000"
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                           yFract="0.7500"
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                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           y3="2.11857"
                           yFract="0.2510154"
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                           xFract="0.50147393"
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                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.16715"
                           xFract="0.73070498"
                           y3="6.35294"
                           yFract="0.75271801"
                           z3="10.13064"
                           zFract="0.45592439"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00403"
                           xFract="0.00047749"
                           y3="2.11648"
                           yFract="0.25076777"
                           z3="4.23019"
                           zFract="0.19037759"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32671"
                           xFract="0.74961019"
                           y3="0.01091"
                           yFract="0.00129265"
                           z3="4.25839"
                           zFract="0.19164671"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23425"
                           xFract="0.50168839"
                           y3="6.33563"
                           yFract="0.75066706"
                           z3="4.23756"
                           zFract="0.19070927"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22621"
                           xFract="0.50073578"
                           y3="-0.00567"
                           yFract="-0.0006718"
                           z3="6.41267"
                           zFract="0.28859901"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35367"
                           xFract="0.7528045"
                           y3="2.12744"
                           yFract="0.25206635"
                           z3="6.39865"
                           zFract="0.28796805"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38082"
                           xFract="0.75602133"
                           y3="6.29666"
                           yFract="0.74604976"
                           z3="6.23364"
                           zFract="0.28054185"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12197"
                           xFract="0.25141825"
                           y3="0.00237"
                           yFract="0.00028081"
                           z3="4.24406"
                           zFract="0.1910018"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14143"
                           xFract="0.25372393"
                           y3="4.20553"
                           yFract="0.49828555"
                           z3="4.20357"
                           zFract="0.18917957"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31852"
                           xFract="0.74863981"
                           y3="0.04762"
                           yFract="0.00564218"
                           z3="8.46497"
                           zFract="0.38096175"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1003"
                           xFract="0.24885071"
                           y3="2.14341"
                           yFract="0.25395853"
                           z3="6.37171"
                           zFract="0.28675563"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12747"
                           xFract="0.25206991"
                           y3="6.29904"
                           yFract="0.74633175"
                           z3="6.33586"
                           zFract="0.28514221"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09645"
                           xFract="0.24839455"
                           y3="-0.01642"
                           yFract="-0.0019455"
                           z3="8.43775"
                           zFract="0.37973672"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30765"
                           xFract="0.7473519"
                           y3="4.14916"
                           yFract="0.49160664"
                           z3="8.53634"
                           zFract="0.38417372"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01473"
                           xFract="0.00174526"
                           y3="4.25363"
                           yFract="0.5039846"
                           z3="6.41037"
                           zFract="0.2884955"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01175"
                           xFract="-0.00139218"
                           y3="8.41218"
                           yFract="0.99670379"
                           z3="6.3790"
                           zFract="0.28708371"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0487"
                           xFract="0.24273697"
                           y3="4.25436"
                           yFract="0.50407109"
                           z3="8.63981"
                           zFract="0.38883033"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.11998"
                           xFract="0.01421564"
                           y3="6.27462"
                           yFract="0.74343839"
                           z3="8.64103"
                           zFract="0.38888524"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1955"
                           xFract="0.49709716"
                           y3="4.22601"
                           yFract="0.50071209"
                           z3="6.4210"
                           zFract="0.2889739"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34581"
                           xFract="0.75187322"
                           y3="4.19816"
                           yFract="0.49741232"
                           z3="4.29008"
                           zFract="0.19307291"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01302"
                           xFract="0.00154265"
                           y3="2.1063"
                           yFract="0.24956161"
                           z3="8.50481"
                           zFract="0.38275473"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0232"
                           xFract="0.00274882"
                           y3="6.33794"
                           yFract="0.75094076"
                           z3="4.17345"
                           zFract="0.18782403"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.14789"
                           xFract="0.49145616"
                           y3="2.11855"
                           yFract="0.25101303"
                           z3="8.54898"
                           zFract="0.38474257"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2324"
                           xFract="0.50146919"
                           y3="2.11521"
                           yFract="0.2506173"
                           z3="4.28746"
                           zFract="0.192955"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.14767"
                           xFract="0.49143009"
                           y3="6.27541"
                           yFract="0.74353199"
                           z3="8.53611"
                           zFract="0.38416337"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42161"
                           xFract="0.99782109"
                           y3="2.07349"
                           yFract="0.24567417"
                           z3="6.34795"
                           zFract="0.28568632"/>
                     <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="2.26203"
                           xFract="0.26801303"
                           y3="-0.0071"
                           yFract="-0.00084123"
                           z3="6.35425"
                           zFract="0.28596985"/>
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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="8.40104"
                           xFract="0.99538389"
                           y3="0.06701"
                           yFract="0.00793957"
                           z3="4.3404"
                           zFract="0.19533753"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41017"
                           xFract="0.99646564"
                           y3="8.28762"
                           yFract="0.9819455"
                           z3="8.46026"
                           zFract="0.38074977"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25076422"
                           y3="2.09248"
                           yFract="0.24792417"
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                           xFract="0.23704858"
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                           z3="8.50068"
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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="0.501859"
                           y3="1.96118"
                           yFract="0.2323673"
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                           y3="0.0000"
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                           yFract="0.2500"
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                           yFract="0.7500"
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                           xFract="0.99812915"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.26454147"
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                           yFract="0.50014692"
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                           xFract="0.0000"
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                           xFract="-0.0054763"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.73055569"
                           y3="6.3530"
                           yFract="0.75272512"
                           z3="10.13186"
                           zFract="0.4559793"/>
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                           xFract="0.0004763"
                           y3="2.11641"
                           yFract="0.25075948"
                           z3="4.23016"
                           zFract="0.19037624"/>
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                           x3="6.32678"
                           xFract="0.74961848"
                           y3="0.01083"
                           yFract="0.00128318"
                           z3="4.25844"
                           zFract="0.19164896"/>
                     <atom elementType="Ni"
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                           x3="4.23425"
                           xFract="0.50168839"
                           y3="6.33563"
                           yFract="0.75066706"
                           z3="4.23768"
                           zFract="0.19071467"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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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="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2246"
                           xFract="0.50054502"
                           y3="-0.00554"
                           yFract="-0.0006564"
                           z3="6.41284"
                           zFract="0.28860666"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35365"
                           xFract="0.75280213"
                           y3="2.12749"
                           yFract="0.25207227"
                           z3="6.39873"
                           zFract="0.28797165"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38092"
                           xFract="0.75603318"
                           y3="6.2965"
                           yFract="0.74603081"
                           z3="6.23384"
                           zFract="0.28055086"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12198"
                           xFract="0.25141943"
                           y3="0.00241"
                           yFract="0.00028555"
                           z3="4.24421"
                           zFract="0.19100855"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14144"
                           xFract="0.25372512"
                           y3="4.20553"
                           yFract="0.49828555"
                           z3="4.20364"
                           zFract="0.18918272"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31847"
                           xFract="0.74863389"
                           y3="0.04775"
                           yFract="0.00565758"
                           z3="8.46541"
                           zFract="0.38098155"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10026"
                           xFract="0.24884597"
                           y3="2.14322"
                           yFract="0.25393602"
                           z3="6.37184"
                           zFract="0.28676148"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1275"
                           xFract="0.25207346"
                           y3="6.29922"
                           yFract="0.74635308"
                           z3="6.33594"
                           zFract="0.28514581"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="2.09646"
                           xFract="0.24839573"
                           y3="-0.01649"
                           yFract="-0.00195379"
                           z3="8.4377"
                           zFract="0.37973447"/>
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                           x3="6.30752"
                           xFract="0.74733649"
                           y3="4.14909"
                           yFract="0.49159834"
                           z3="8.53651"
                           zFract="0.38418137"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00173934"
                           y3="4.25366"
                           yFract="0.50398815"
                           z3="6.41056"
                           zFract="0.28850405"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           y3="8.41217"
                           yFract="0.99670261"
                           z3="6.37913"
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                           xFract="0.24271327"
                           y3="4.25438"
                           yFract="0.50407346"
                           z3="8.64008"
                           zFract="0.38884248"/>
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                           xFract="0.01419313"
                           y3="6.2746"
                           yFract="0.74343602"
                           z3="8.64131"
                           zFract="0.38889784"/>
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                           xFract="0.49709479"
                           y3="4.22604"
                           yFract="0.50071564"
                           z3="6.42115"
                           zFract="0.28898065"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75187441"
                           y3="4.19807"
                           yFract="0.49740166"
                           z3="4.29017"
                           zFract="0.19307696"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01283"
                           xFract="0.00152014"
                           y3="2.10638"
                           yFract="0.24957109"
                           z3="8.5049"
                           zFract="0.38275878"/>
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                           xFract="0.00275237"
                           y3="6.33788"
                           yFract="0.75093365"
                           z3="4.17343"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49142654"
                           y3="2.11847"
                           yFract="0.25100355"
                           z3="8.54925"
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                           xFract="0.50145498"
                           y3="2.11528"
                           yFract="0.25062559"
                           z3="4.28759"
                           zFract="0.19296085"/>
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                           xFract="0.49139218"
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                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.16265"
                           xFract="0.7301718"
                           y3="6.35312"
                           yFract="0.75273934"
                           z3="10.13432"
                           zFract="0.45609001"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00397"
                           xFract="0.00047038"
                           y3="2.11624"
                           yFract="0.25073934"
                           z3="4.23009"
                           zFract="0.19037309"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32692"
                           xFract="0.74963507"
                           y3="0.01061"
                           yFract="0.00125711"
                           z3="4.25858"
                           zFract="0.19165527"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23427"
                           xFract="0.50169076"
                           y3="6.33562"
                           yFract="0.75066588"
                           z3="4.23796"
                           zFract="0.19072727"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2208"
                           xFract="0.50009479"
                           y3="-0.00524"
                           yFract="-0.00062085"
                           z3="6.41327"
                           zFract="0.28862601"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35359"
                           xFract="0.75279502"
                           y3="2.12759"
                           yFract="0.25208412"
                           z3="6.39892"
                           zFract="0.2879802"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38115"
                           xFract="0.75606043"
                           y3="6.29614"
                           yFract="0.74598815"
                           z3="6.23432"
                           zFract="0.28057246"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12199"
                           xFract="0.25142062"
                           y3="0.00249"
                           yFract="0.00029502"
                           z3="4.24458"
                           zFract="0.1910252"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14145"
                           xFract="0.2537263"
                           y3="4.20551"
                           yFract="0.49828318"
                           z3="4.20381"
                           zFract="0.18919037"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31835"
                           xFract="0.74861967"
                           y3="0.0481"
                           yFract="0.00569905"
                           z3="8.46647"
                           zFract="0.38102925"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10017"
                           xFract="0.24883531"
                           y3="2.14278"
                           yFract="0.25388389"
                           z3="6.37216"
                           zFract="0.28677588"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12757"
                           xFract="0.25208175"
                           y3="6.29964"
                           yFract="0.74640284"
                           z3="6.33612"
                           zFract="0.28515392"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09648"
                           xFract="0.2483981"
                           y3="-0.01667"
                           yFract="-0.00197512"
                           z3="8.43758"
                           zFract="0.37972907"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30718"
                           xFract="0.74729621"
                           y3="4.14894"
                           yFract="0.49158057"
                           z3="8.53693"
                           zFract="0.38420027"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01456"
                           xFract="0.00172512"
                           y3="4.25371"
                           yFract="0.50399408"
                           z3="6.41102"
                           zFract="0.28852475"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01166"
                           xFract="-0.00138152"
                           y3="8.41212"
                           yFract="0.99669668"
                           z3="6.37948"
                           zFract="0.28710531"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04798"
                           xFract="0.24265166"
                           y3="4.25443"
                           yFract="0.50407938"
                           z3="8.64078"
                           zFract="0.38887399"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.1193"
                           xFract="0.01413507"
                           y3="6.27456"
                           yFract="0.74343128"
                           z3="8.64201"
                           zFract="0.38892934"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19541"
                           xFract="0.49708649"
                           y3="4.22612"
                           yFract="0.50072512"
                           z3="6.42152"
                           zFract="0.2889973"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34586"
                           xFract="0.75187915"
                           y3="4.19785"
                           yFract="0.49737559"
                           z3="4.29041"
                           zFract="0.19308776"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01232"
                           xFract="0.00145972"
                           y3="2.10657"
                           yFract="0.2495936"
                           z3="8.50513"
                           zFract="0.38276913"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02331"
                           xFract="0.00276185"
                           y3="6.33772"
                           yFract="0.75091469"
                           z3="4.17339"
                           zFract="0.18782133"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.14702"
                           xFract="0.49135308"
                           y3="2.11827"
                           yFract="0.25097986"
                           z3="8.54991"
                           zFract="0.38478443"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23198"
                           xFract="0.50141943"
                           y3="2.11545"
                           yFract="0.25064573"
                           z3="4.28789"
                           zFract="0.19297435"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.14656"
                           xFract="0.49129858"
                           y3="6.2747"
                           yFract="0.74344787"
                           z3="8.53605"
                           zFract="0.38416067"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42093"
                           xFract="0.99774052"
                           y3="2.07346"
                           yFract="0.24567062"
                           z3="6.34868"
                           zFract="0.28571917"/>
                     <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="2.26403"
                           xFract="0.26825"
                           y3="-0.00714"
                           yFract="-0.00084597"
                           z3="6.35457"
                           zFract="0.28598425"/>
                     <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="8.40051"
                           xFract="0.99532109"
                           y3="0.06682"
                           yFract="0.00791706"
                           z3="4.34122"
                           zFract="0.19537444"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.40945"
                           xFract="0.99638033"
                           y3="8.28687"
                           yFract="0.98185664"
                           z3="8.46049"
                           zFract="0.38076013"/>
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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="0.25075118"
                           y3="2.09242"
                           yFract="0.24791706"
                           z3="4.28316"
                           zFract="0.19276148"/>
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                           xFract="0.23704384"
                           y3="2.06816"
                           yFract="0.24504265"
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                           zFract="0.38260531"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50189218"
                           y3="1.96128"
                           yFract="0.23237915"
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                           xFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.72949526"
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                           yFract="0.0000"
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                           y3="2.1100"
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                           xFract="0.75095024"
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                           xFract="0.76386019"
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                           yFract="0.2489218"
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.99811019"
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                           yFract="0.75369668"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2645391"
                           y3="4.2213"
                           yFract="0.50015403"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00549645"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.72996682"
                           y3="6.35315"
                           yFract="0.75274289"
                           z3="10.13441"
                           zFract="0.45609406"/>
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                           xFract="0.00046801"
                           y3="2.11616"
                           yFract="0.25072986"
                           z3="4.23005"
                           zFract="0.19037129"/>
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                           xFract="0.749641"
                           y3="0.01051"
                           yFract="0.00124526"
                           z3="4.25867"
                           zFract="0.19165932"/>
                     <atom elementType="Ni"
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                           x3="4.23428"
                           xFract="0.50169194"
                           y3="6.33561"
                           yFract="0.75066469"
                           z3="4.23809"
                           zFract="0.19073312"/>
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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="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21936"
                           xFract="0.49992417"
                           y3="-0.00513"
                           yFract="-0.00060782"
                           z3="6.41354"
                           zFract="0.28863816"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35354"
                           xFract="0.7527891"
                           y3="2.1276"
                           yFract="0.25208531"
                           z3="6.39902"
                           zFract="0.2879847"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38124"
                           xFract="0.75607109"
                           y3="6.29601"
                           yFract="0.74597275"
                           z3="6.23455"
                           zFract="0.28058281"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12197"
                           xFract="0.25141825"
                           y3="0.00253"
                           yFract="0.00029976"
                           z3="4.24473"
                           zFract="0.19103195"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14145"
                           xFract="0.2537263"
                           y3="4.20551"
                           yFract="0.49828318"
                           z3="4.2039"
                           zFract="0.18919442"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31825"
                           xFract="0.74860782"
                           y3="0.04828"
                           yFract="0.00572038"
                           z3="8.46696"
                           zFract="0.38105131"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10009"
                           xFract="0.24882583"
                           y3="2.14259"
                           yFract="0.25386137"
                           z3="6.37232"
                           zFract="0.28678308"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12758"
                           xFract="0.25208294"
                           y3="6.29979"
                           yFract="0.74642062"
                           z3="6.3362"
                           zFract="0.28515752"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09647"
                           xFract="0.24839692"
                           y3="-0.01675"
                           yFract="-0.0019846"
                           z3="8.43754"
                           zFract="0.37972727"/>
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                           x3="6.30697"
                           xFract="0.74727133"
                           y3="4.14888"
                           yFract="0.49157346"
                           z3="8.53714"
                           zFract="0.38420972"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00171919"
                           y3="4.25372"
                           yFract="0.50399526"
                           z3="6.41123"
                           zFract="0.2885342"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           y3="8.4121"
                           yFract="0.99669431"
                           z3="6.37966"
                           zFract="0.28711341"/>
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                           xFract="0.24262085"
                           y3="4.25444"
                           yFract="0.50408057"
                           z3="8.64114"
                           zFract="0.38889019"/>
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                           xFract="0.01410427"
                           y3="6.27456"
                           yFract="0.74343128"
                           z3="8.64237"
                           zFract="0.38894554"/>
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                           x3="4.19536"
                           xFract="0.49708057"
                           y3="4.22615"
                           yFract="0.50072867"
                           z3="6.4217"
                           zFract="0.2890054"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75188033"
                           y3="4.19774"
                           yFract="0.49736256"
                           z3="4.29052"
                           zFract="0.19309271"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00142891"
                           y3="2.10664"
                           yFract="0.2496019"
                           z3="8.50521"
                           zFract="0.38277273"/>
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                           xFract="0.00276659"
                           y3="6.33763"
                           yFract="0.75090403"
                           z3="4.17339"
                           zFract="0.18782133"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49131635"
                           y3="2.11816"
                           yFract="0.25096682"
                           z3="8.55025"
                           zFract="0.38479973"/>
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                           xFract="0.50140166"
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                           yFract="0.2506564"
                           z3="4.28803"
                           zFract="0.19298065"/>
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                           xFract="0.49125355"
                           y3="6.27445"
                           yFract="0.74341825"
                           z3="8.5360"
                           zFract="0.38415842"/>
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                           xFract="0.7500"
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                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.16057"
                           xFract="0.72992536"
                           y3="6.35315"
                           yFract="0.75274289"
                           z3="10.13442"
                           zFract="0.45609451"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00395"
                           xFract="0.00046801"
                           y3="2.11614"
                           yFract="0.25072749"
                           z3="4.23004"
                           zFract="0.19037084"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32698"
                           xFract="0.74964218"
                           y3="0.01049"
                           yFract="0.00124289"
                           z3="4.25869"
                           zFract="0.19166022"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23429"
                           xFract="0.50169313"
                           y3="6.33561"
                           yFract="0.75066469"
                           z3="4.23811"
                           zFract="0.19073402"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21907"
                           xFract="0.49988981"
                           y3="-0.00511"
                           yFract="-0.00060545"
                           z3="6.41359"
                           zFract="0.28864041"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35353"
                           xFract="0.75278791"
                           y3="2.1276"
                           yFract="0.25208531"
                           z3="6.39904"
                           zFract="0.2879856"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38126"
                           xFract="0.75607346"
                           y3="6.29598"
                           yFract="0.74596919"
                           z3="6.2346"
                           zFract="0.28058506"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12197"
                           xFract="0.25141825"
                           y3="0.00253"
                           yFract="0.00029976"
                           z3="4.24476"
                           zFract="0.1910333"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14144"
                           xFract="0.25372512"
                           y3="4.20551"
                           yFract="0.49828318"
                           z3="4.20392"
                           zFract="0.18919532"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31823"
                           xFract="0.74860545"
                           y3="0.04832"
                           yFract="0.00572512"
                           z3="8.46706"
                           zFract="0.38105581"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10008"
                           xFract="0.24882464"
                           y3="2.14256"
                           yFract="0.25385782"
                           z3="6.37235"
                           zFract="0.28678443"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12759"
                           xFract="0.25208412"
                           y3="6.29982"
                           yFract="0.74642417"
                           z3="6.33622"
                           zFract="0.28515842"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09647"
                           xFract="0.24839692"
                           y3="-0.01677"
                           yFract="-0.00198697"
                           z3="8.43754"
                           zFract="0.37972727"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30693"
                           xFract="0.74726659"
                           y3="4.14887"
                           yFract="0.49157227"
                           z3="8.53718"
                           zFract="0.38421152"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0145"
                           xFract="0.00171801"
                           y3="4.25372"
                           yFract="0.50399526"
                           z3="6.41128"
                           zFract="0.28853645"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01172"
                           xFract="-0.00138863"
                           y3="8.41209"
                           yFract="0.99669313"
                           z3="6.37969"
                           zFract="0.28711476"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04767"
                           xFract="0.24261493"
                           y3="4.25445"
                           yFract="0.50408175"
                           z3="8.64121"
                           zFract="0.38889334"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.11899"
                           xFract="0.01409834"
                           y3="6.27456"
                           yFract="0.74343128"
                           z3="8.64244"
                           zFract="0.38894869"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19535"
                           xFract="0.49707938"
                           y3="4.22616"
                           yFract="0.50072986"
                           z3="6.42174"
                           zFract="0.2890072"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34587"
                           xFract="0.75188033"
                           y3="4.19772"
                           yFract="0.49736019"
                           z3="4.29054"
                           zFract="0.19309361"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01201"
                           xFract="0.00142299"
                           y3="2.10666"
                           yFract="0.24960427"
                           z3="8.50522"
                           zFract="0.38277318"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02336"
                           xFract="0.00276777"
                           y3="6.33761"
                           yFract="0.75090166"
                           z3="4.17338"
                           zFract="0.18782088"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.14664"
                           xFract="0.49130806"
                           y3="2.11814"
                           yFract="0.25096445"
                           z3="8.55031"
                           zFract="0.38480243"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2318"
                           xFract="0.5013981"
                           y3="2.11556"
                           yFract="0.25065877"
                           z3="4.28805"
                           zFract="0.19298155"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.1461"
                           xFract="0.49124408"
                           y3="6.2744"
                           yFract="0.74341232"
                           z3="8.53599"
                           zFract="0.38415797"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42062"
                           xFract="0.99770379"
                           y3="2.07344"
                           yFract="0.24566825"
                           z3="6.34903"
                           zFract="0.28573492"/>
                     <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="2.26477"
                           xFract="0.26833768"
                           y3="-0.00715"
                           yFract="-0.00084716"
                           z3="6.35471"
                           zFract="0.28599055"/>
                     <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="8.40027"
                           xFract="0.99529265"
                           y3="0.06672"
                           yFract="0.00790521"
                           z3="4.34161"
                           zFract="0.19539199"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.40912"
                           xFract="0.99634123"
                           y3="8.28649"
                           yFract="0.98181161"
                           z3="8.46062"
                           zFract="0.38076598"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25074408"
                           y3="2.09238"
                           yFract="0.24791232"
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                           zFract="0.19276328"/>
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                           xFract="0.23703673"
                           y3="2.06827"
                           yFract="0.24505569"
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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="0.50190166"
                           y3="1.96134"
                           yFract="0.23238626"
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.0000"
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                           xFract="0.9981019"
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                           yFract="0.75369076"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.26453791"
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                           xFract="0.0000"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </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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                           xFract="0.72988389"
                           y3="6.35315"
                           yFract="0.75274289"
                           z3="10.13447"
                           zFract="0.45609676"/>
                     <atom elementType="Ni"
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                           xFract="0.00046682"
                           y3="2.11613"
                           yFract="0.2507263"
                           z3="4.23006"
                           zFract="0.19037174"/>
                     <atom elementType="Ni"
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                           x3="6.32695"
                           xFract="0.74963863"
                           y3="0.01049"
                           yFract="0.00124289"
                           z3="4.25875"
                           zFract="0.19166292"/>
                     <atom elementType="Ni"
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                           x3="4.23431"
                           xFract="0.5016955"
                           y3="6.3356"
                           yFract="0.75066351"
                           z3="4.23812"
                           zFract="0.19073447"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2195"
                           xFract="0.49994076"
                           y3="-0.00513"
                           yFract="-0.00060782"
                           z3="6.41366"
                           zFract="0.28864356"/>
                     <atom elementType="Ni"
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                           x3="6.3535"
                           xFract="0.75278436"
                           y3="2.12756"
                           yFract="0.25208057"
                           z3="6.39907"
                           zFract="0.28798695"/>
                     <atom elementType="Ni"
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                           x3="6.38125"
                           xFract="0.75607227"
                           y3="6.29602"
                           yFract="0.74597393"
                           z3="6.23462"
                           zFract="0.28058596"/>
                     <atom elementType="Ni"
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                           x3="2.12195"
                           xFract="0.25141588"
                           y3="0.00252"
                           yFract="0.00029858"
                           z3="4.24474"
                           zFract="0.1910324"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14143"
                           xFract="0.25372393"
                           y3="4.20551"
                           yFract="0.49828318"
                           z3="4.20393"
                           zFract="0.18919577"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31818"
                           xFract="0.74859953"
                           y3="0.04832"
                           yFract="0.00572512"
                           z3="8.46709"
                           zFract="0.38105716"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10005"
                           xFract="0.24882109"
                           y3="2.1426"
                           yFract="0.25386256"
                           z3="6.37239"
                           zFract="0.28678623"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12757"
                           xFract="0.25208175"
                           y3="6.29978"
                           yFract="0.74641943"
                           z3="6.33623"
                           zFract="0.28515887"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="2.09645"
                           xFract="0.24839455"
                           y3="-0.01678"
                           yFract="-0.00198815"
                           z3="8.4376"
                           zFract="0.37972997"/>
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                           x3="6.30686"
                           xFract="0.74725829"
                           y3="4.14886"
                           yFract="0.49157109"
                           z3="8.53724"
                           zFract="0.38421422"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00171801"
                           y3="4.25371"
                           yFract="0.50399408"
                           z3="6.4113"
                           zFract="0.28853735"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           yFract="0.99669194"
                           z3="6.37974"
                           zFract="0.28711701"/>
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                           xFract="0.242609"
                           y3="4.25443"
                           yFract="0.50407938"
                           z3="8.64128"
                           zFract="0.38889649"/>
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                           xFract="0.01409005"
                           y3="6.27457"
                           yFract="0.74343246"
                           z3="8.64251"
                           zFract="0.38895185"/>
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                           x3="4.19532"
                           xFract="0.49707583"
                           y3="4.22616"
                           yFract="0.50072986"
                           z3="6.42177"
                           zFract="0.28900855"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75188033"
                           y3="4.1977"
                           yFract="0.49735782"
                           z3="4.29056"
                           zFract="0.19309451"/>
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                           id="a32"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00142062"
                           y3="2.10666"
                           yFract="0.24960427"
                           z3="8.50523"
                           zFract="0.38277363"/>
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                           xFract="0.00276777"
                           y3="6.33759"
                           yFract="0.75089929"
                           z3="4.1734"
                           zFract="0.18782178"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49130095"
                           y3="2.11813"
                           yFract="0.25096327"
                           z3="8.55039"
                           zFract="0.38480603"/>
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                           y3="2.11557"
                           yFract="0.25065995"
                           z3="4.28807"
                           zFract="0.19298245"/>
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                           xFract="0.49124289"
                           y3="6.27435"
                           yFract="0.7434064"
                           z3="8.5360"
                           zFract="0.38415842"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.15708"
                           xFract="0.72951185"
                           y3="6.35312"
                           yFract="0.75273934"
                           z3="10.13489"
                           zFract="0.45611566"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00386"
                           xFract="0.00045735"
                           y3="2.11604"
                           yFract="0.25071564"
                           z3="4.23023"
                           zFract="0.19037939"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32673"
                           xFract="0.74961256"
                           y3="0.01054"
                           yFract="0.00124882"
                           z3="4.25927"
                           zFract="0.19168632"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23451"
                           xFract="0.50171919"
                           y3="6.33557"
                           yFract="0.75065995"
                           z3="4.23823"
                           zFract="0.19073942"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22337"
                           xFract="0.50039929"
                           y3="-0.00531"
                           yFract="-0.00062915"
                           z3="6.41432"
                           zFract="0.28867327"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35316"
                           xFract="0.75274408"
                           y3="2.1272"
                           yFract="0.25203791"
                           z3="6.39937"
                           zFract="0.28800045"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3812"
                           xFract="0.75606635"
                           y3="6.29631"
                           yFract="0.74600829"
                           z3="6.23485"
                           zFract="0.28059631"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12181"
                           xFract="0.25139929"
                           y3="0.00241"
                           yFract="0.00028555"
                           z3="4.24463"
                           zFract="0.19102745"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14133"
                           xFract="0.25371209"
                           y3="4.20554"
                           yFract="0.49828673"
                           z3="4.2041"
                           zFract="0.18920342"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31767"
                           xFract="0.7485391"
                           y3="0.04832"
                           yFract="0.00572512"
                           z3="8.46743"
                           zFract="0.38107246"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09976"
                           xFract="0.24878673"
                           y3="2.14294"
                           yFract="0.25390284"
                           z3="6.37271"
                           zFract="0.28680063"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1274"
                           xFract="0.25206161"
                           y3="6.29934"
                           yFract="0.7463673"
                           z3="6.33634"
                           zFract="0.28516382"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.0962"
                           xFract="0.24836493"
                           y3="-0.01689"
                           yFract="-0.00200118"
                           z3="8.43813"
                           zFract="0.37975383"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30623"
                           xFract="0.74718365"
                           y3="4.1488"
                           yFract="0.49156398"
                           z3="8.53777"
                           zFract="0.38423807"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01454"
                           xFract="0.00172275"
                           y3="4.25364"
                           yFract="0.50398578"
                           z3="6.41155"
                           zFract="0.2885486"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01237"
                           xFract="-0.00146564"
                           y3="8.41197"
                           yFract="0.99667891"
                           z3="6.38018"
                           zFract="0.28713681"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04719"
                           xFract="0.24255806"
                           y3="4.25429"
                           yFract="0.5040628"
                           z3="8.64194"
                           zFract="0.38892619"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.1183"
                           xFract="0.01401659"
                           y3="6.27462"
                           yFract="0.74343839"
                           z3="8.6432"
                           zFract="0.3889829"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19505"
                           xFract="0.49704384"
                           y3="4.22617"
                           yFract="0.50073104"
                           z3="6.42207"
                           zFract="0.28902205"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34587"
                           xFract="0.75188033"
                           y3="4.19755"
                           yFract="0.49734005"
                           z3="4.29069"
                           zFract="0.19310036"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01179"
                           xFract="0.00139692"
                           y3="2.10668"
                           yFract="0.24960664"
                           z3="8.50529"
                           zFract="0.38277633"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02342"
                           xFract="0.00277488"
                           y3="6.33733"
                           yFract="0.75086848"
                           z3="4.17352"
                           zFract="0.18782718"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.14607"
                           xFract="0.49124052"
                           y3="2.11798"
                           yFract="0.2509455"
                           z3="8.55106"
                           zFract="0.38483618"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23171"
                           xFract="0.50138744"
                           y3="2.11571"
                           yFract="0.25067654"
                           z3="4.28819"
                           zFract="0.19298785"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.14601"
                           xFract="0.49123341"
                           y3="6.2739"
                           yFract="0.74335308"
                           z3="8.53606"
                           zFract="0.38416112"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42064"
                           xFract="0.99770616"
                           y3="2.07347"
                           yFract="0.2456718"
                           z3="6.34955"
                           zFract="0.28575833"/>
                     <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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                           id="a45"
                           x3="2.26328"
                           xFract="0.26816114"
                           y3="-0.00712"
                           yFract="-0.0008436"
                           z3="6.35496"
                           zFract="0.2860018"/>
                     <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="8.40015"
                           xFract="0.99527844"
                           y3="0.06668"
                           yFract="0.00790047"
                           z3="4.34231"
                           zFract="0.19542349"/>
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                           id="a48"
                           x3="8.40923"
                           xFract="0.99635427"
                           y3="8.28588"
                           yFract="0.98173934"
                           z3="8.46083"
                           zFract="0.38077543"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25073104"
                           y3="2.09217"
                           yFract="0.24788744"
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                           yFract="0.24504858"
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                           zFract="0.38263411"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.5018128"
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                           yFract="0.23240758"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.88">
                  <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="0.72957938"
                           y3="6.35312"
                           yFract="0.75273934"
                           z3="10.13482"
                           zFract="0.45611251"/>
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                           xFract="0.00045972"
                           y3="2.11605"
                           yFract="0.25071682"
                           z3="4.2302"
                           zFract="0.19037804"/>
                     <atom elementType="Ni"
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                           xFract="0.7496173"
                           y3="0.01053"
                           yFract="0.00124763"
                           z3="4.25917"
                           zFract="0.19168182"/>
                     <atom elementType="Ni"
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                           x3="4.23447"
                           xFract="0.50171445"
                           y3="6.33558"
                           yFract="0.75066114"
                           z3="4.23821"
                           zFract="0.19073852"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22267"
                           xFract="0.50031635"
                           y3="-0.00528"
                           yFract="-0.00062559"
                           z3="6.4142"
                           zFract="0.28866787"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35322"
                           xFract="0.75275118"
                           y3="2.12726"
                           yFract="0.25204502"
                           z3="6.39932"
                           zFract="0.2879982"/>
                     <atom elementType="Ni"
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                           x3="6.38121"
                           xFract="0.75606754"
                           y3="6.29626"
                           yFract="0.74600237"
                           z3="6.23481"
                           zFract="0.28059451"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12184"
                           xFract="0.25140284"
                           y3="0.00243"
                           yFract="0.00028791"
                           z3="4.24465"
                           zFract="0.19102835"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14135"
                           xFract="0.25371445"
                           y3="4.20553"
                           yFract="0.49828555"
                           z3="4.20407"
                           zFract="0.18920207"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31777"
                           xFract="0.74855095"
                           y3="0.04832"
                           yFract="0.00572512"
                           z3="8.46737"
                           zFract="0.38106976"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09981"
                           xFract="0.24879265"
                           y3="2.14287"
                           yFract="0.25389455"
                           z3="6.37265"
                           zFract="0.28679793"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12743"
                           xFract="0.25206517"
                           y3="6.29942"
                           yFract="0.74637678"
                           z3="6.33632"
                           zFract="0.28516292"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09624"
                           xFract="0.24836967"
                           y3="-0.01687"
                           yFract="-0.00199882"
                           z3="8.43803"
                           zFract="0.37974932"/>
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                           x3="6.30635"
                           xFract="0.74719787"
                           y3="4.14881"
                           yFract="0.49156517"
                           z3="8.53767"
                           zFract="0.38423357"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00172156"
                           y3="4.25365"
                           yFract="0.50398697"
                           z3="6.4115"
                           zFract="0.28854635"/>
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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="-0.00145261"
                           y3="8.41199"
                           yFract="0.99668128"
                           z3="6.3801"
                           zFract="0.28713321"/>
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                           xFract="0.24256635"
                           y3="4.25431"
                           yFract="0.50406517"
                           z3="8.64182"
                           zFract="0.38892079"/>
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                           xFract="0.01402962"
                           y3="6.27461"
                           yFract="0.7434372"
                           z3="8.64307"
                           zFract="0.38897705"/>
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                           id="a28"
                           x3="4.1951"
                           xFract="0.49704976"
                           y3="4.22617"
                           yFract="0.50073104"
                           z3="6.42202"
                           zFract="0.2890198"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75188033"
                           y3="4.19758"
                           yFract="0.4973436"
                           z3="4.29067"
                           zFract="0.19309946"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01182"
                           xFract="0.00140047"
                           y3="2.10667"
                           yFract="0.24960545"
                           z3="8.50528"
                           zFract="0.38277588"/>
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                           xFract="0.0027737"
                           y3="6.33738"
                           yFract="0.75087441"
                           z3="4.1735"
                           zFract="0.18782628"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49125118"
                           y3="2.11801"
                           yFract="0.25094905"
                           z3="8.55094"
                           zFract="0.38483078"/>
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                           y3="2.11569"
                           yFract="0.25067417"
                           z3="4.28817"
                           zFract="0.19298695"/>
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                           xFract="0.49123578"
                           y3="6.27398"
                           yFract="0.74336256"
                           z3="8.53605"
                           zFract="0.38416067"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.15592"
                           xFract="0.72937441"
                           y3="6.35314"
                           yFract="0.75274171"
                           z3="10.13661"
                           zFract="0.45619307"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00382"
                           xFract="0.00045261"
                           y3="2.11601"
                           yFract="0.25071209"
                           z3="4.23031"
                           zFract="0.19038299"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32666"
                           xFract="0.74960427"
                           y3="0.01057"
                           yFract="0.00125237"
                           z3="4.25941"
                           zFract="0.19169262"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23457"
                           xFract="0.5017263"
                           y3="6.33556"
                           yFract="0.75065877"
                           z3="4.23827"
                           zFract="0.19074122"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22415"
                           xFract="0.50049171"
                           y3="-0.00534"
                           yFract="-0.0006327"
                           z3="6.41455"
                           zFract="0.28868362"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35306"
                           xFract="0.75273223"
                           y3="2.1271"
                           yFract="0.25202607"
                           z3="6.39952"
                           zFract="0.2880072"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38118"
                           xFract="0.75606398"
                           y3="6.29638"
                           yFract="0.74601659"
                           z3="6.23491"
                           zFract="0.28059901"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12179"
                           xFract="0.25139692"
                           y3="0.00238"
                           yFract="0.00028199"
                           z3="4.24466"
                           zFract="0.1910288"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14129"
                           xFract="0.25370735"
                           y3="4.20554"
                           yFract="0.49828673"
                           z3="4.20414"
                           zFract="0.18920522"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31749"
                           xFract="0.74851777"
                           y3="0.04829"
                           yFract="0.00572156"
                           z3="8.46763"
                           zFract="0.38108146"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09966"
                           xFract="0.24877488"
                           y3="2.14301"
                           yFract="0.25391114"
                           z3="6.37283"
                           zFract="0.28680603"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12732"
                           xFract="0.25205213"
                           y3="6.29923"
                           yFract="0.74635427"
                           z3="6.33642"
                           zFract="0.28516742"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09609"
                           xFract="0.2483519"
                           y3="-0.01694"
                           yFract="-0.00200711"
                           z3="8.43828"
                           zFract="0.37976058"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30599"
                           xFract="0.74715521"
                           y3="4.14878"
                           yFract="0.49156161"
                           z3="8.53802"
                           zFract="0.38424932"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01454"
                           xFract="0.00172275"
                           y3="4.25361"
                           yFract="0.50398223"
                           z3="6.41164"
                           zFract="0.28855266"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01254"
                           xFract="-0.00148578"
                           y3="8.4119"
                           yFract="0.99667062"
                           z3="6.38038"
                           zFract="0.28714581"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04701"
                           xFract="0.24253673"
                           y3="4.25422"
                           yFract="0.5040545"
                           z3="8.64221"
                           zFract="0.38893834"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.11804"
                           xFract="0.01398578"
                           y3="6.27461"
                           yFract="0.7434372"
                           z3="8.64347"
                           zFract="0.38899505"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19494"
                           xFract="0.49703081"
                           y3="4.22616"
                           yFract="0.50072986"
                           z3="6.42219"
                           zFract="0.28902745"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34587"
                           xFract="0.75188033"
                           y3="4.1975"
                           yFract="0.49733412"
                           z3="4.29075"
                           zFract="0.19310306"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01171"
                           xFract="0.00138744"
                           y3="2.10667"
                           yFract="0.24960545"
                           z3="8.50533"
                           zFract="0.38277813"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02342"
                           xFract="0.00277488"
                           y3="6.33725"
                           yFract="0.750859"
                           z3="4.17358"
                           zFract="0.18782988"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.14586"
                           xFract="0.49121564"
                           y3="2.11793"
                           yFract="0.25093957"
                           z3="8.55131"
                           zFract="0.38484743"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23166"
                           xFract="0.50138152"
                           y3="2.11576"
                           yFract="0.25068246"
                           z3="4.28825"
                           zFract="0.19299055"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.14595"
                           xFract="0.4912263"
                           y3="6.27373"
                           yFract="0.74333294"
                           z3="8.53612"
                           zFract="0.38416382"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.4206"
                           xFract="0.99770142"
                           y3="2.0735"
                           yFract="0.24567536"
                           z3="6.34972"
                           zFract="0.28576598"/>
                     <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="2.26299"
                           xFract="0.26812678"
                           y3="-0.00713"
                           yFract="-0.00084479"
                           z3="6.35506"
                           zFract="0.2860063"/>
                     <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="8.40006"
                           xFract="0.99526777"
                           y3="0.06668"
                           yFract="0.00790047"
                           z3="4.34251"
                           zFract="0.19543249"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.4092"
                           xFract="0.99635071"
                           y3="8.2857"
                           yFract="0.98171801"
                           z3="8.46092"
                           zFract="0.38077948"/>
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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="0.25072512"
                           y3="2.09212"
                           yFract="0.24788152"
                           z3="4.28357"
                           zFract="0.19277993"/>
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                           xFract="0.2369455"
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                           yFract="0.24504621"
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                           zFract="0.38263861"/>
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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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                           y3="1.96158"
                           yFract="0.23241469"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.2500"
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                           xFract="0.2645391"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.91">
                  <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="0.72933531"
                           y3="6.35314"
                           yFract="0.75274171"
                           z3="10.13696"
                           zFract="0.45620882"/>
                     <atom elementType="Ni"
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                           x3="0.00381"
                           xFract="0.00045142"
                           y3="2.1160"
                           yFract="0.2507109"
                           z3="4.23033"
                           zFract="0.19038389"/>
                     <atom elementType="Ni"
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                           x3="6.32664"
                           xFract="0.7496019"
                           y3="0.01057"
                           yFract="0.00125237"
                           z3="4.25945"
                           zFract="0.19169442"/>
                     <atom elementType="Ni"
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                           x3="4.23459"
                           xFract="0.50172867"
                           y3="6.33556"
                           yFract="0.75065877"
                           z3="4.23828"
                           zFract="0.19074167"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22444"
                           xFract="0.50052607"
                           y3="-0.00535"
                           yFract="-0.00063389"
                           z3="6.41461"
                           zFract="0.28868632"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35303"
                           xFract="0.75272867"
                           y3="2.12707"
                           yFract="0.25202251"
                           z3="6.39956"
                           zFract="0.288009"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38117"
                           xFract="0.7560628"
                           y3="6.2964"
                           yFract="0.74601896"
                           z3="6.23493"
                           zFract="0.28059991"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12178"
                           xFract="0.25139573"
                           y3="0.00237"
                           yFract="0.00028081"
                           z3="4.24466"
                           zFract="0.1910288"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14128"
                           xFract="0.25370616"
                           y3="4.20554"
                           yFract="0.49828673"
                           z3="4.20415"
                           zFract="0.18920567"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31744"
                           xFract="0.74851185"
                           y3="0.04828"
                           yFract="0.00572038"
                           z3="8.46768"
                           zFract="0.38108371"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09963"
                           xFract="0.24877133"
                           y3="2.14303"
                           yFract="0.25391351"
                           z3="6.37286"
                           zFract="0.28680738"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12729"
                           xFract="0.25204858"
                           y3="6.2992"
                           yFract="0.74635071"
                           z3="6.33644"
                           zFract="0.28516832"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09606"
                           xFract="0.24834834"
                           y3="-0.01696"
                           yFract="-0.00200948"
                           z3="8.43833"
                           zFract="0.37976283"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30593"
                           xFract="0.7471481"
                           y3="4.14878"
                           yFract="0.49156161"
                           z3="8.53809"
                           zFract="0.38425248"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01454"
                           xFract="0.00172275"
                           y3="4.2536"
                           yFract="0.50398104"
                           z3="6.41166"
                           zFract="0.28855356"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00149289"
                           y3="8.41188"
                           yFract="0.99666825"
                           z3="6.38043"
                           zFract="0.28714806"/>
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                           x3="2.04697"
                           xFract="0.24253199"
                           y3="4.2542"
                           yFract="0.50405213"
                           z3="8.64228"
                           zFract="0.38894149"/>
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                           x3="0.11796"
                           xFract="0.0139763"
                           y3="6.27461"
                           yFract="0.7434372"
                           z3="8.64354"
                           zFract="0.3889982"/>
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                           id="a28"
                           x3="4.19491"
                           xFract="0.49702725"
                           y3="4.22616"
                           yFract="0.50072986"
                           z3="6.42222"
                           zFract="0.2890288"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.34587"
                           xFract="0.75188033"
                           y3="4.19749"
                           yFract="0.49733294"
                           z3="4.29076"
                           zFract="0.19310351"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01169"
                           xFract="0.00138507"
                           y3="2.10667"
                           yFract="0.24960545"
                           z3="8.50534"
                           zFract="0.38277858"/>
                     <atom elementType="Zn"
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                           x3="0.02342"
                           xFract="0.00277488"
                           y3="6.33723"
                           yFract="0.75085664"
                           z3="4.1736"
                           zFract="0.18783078"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           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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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.49120853"
                           y3="2.11792"
                           yFract="0.25093839"
                           z3="8.55138"
                           zFract="0.38485059"/>
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                           xFract="0.50137915"
                           y3="2.11577"
                           yFract="0.25068365"
                           z3="4.28827"
                           zFract="0.19299145"/>
                     <atom elementType="Zn"
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                           x3="4.14593"
                           xFract="0.49122393"
                           y3="6.27368"
                           yFract="0.74332701"
                           z3="8.53613"
                           zFract="0.38416427"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99770024"
                           y3="2.07351"
                           yFract="0.24567654"
                           z3="6.34977"
                           zFract="0.28576823"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.15417"
                           xFract="0.72916706"
                           y3="6.35313"
                           yFract="0.75274052"
                           z3="10.13798"
                           zFract="0.45625473"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00377"
                           xFract="0.00044668"
                           y3="2.11596"
                           yFract="0.25070616"
                           z3="4.23043"
                           zFract="0.19038839"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32663"
                           xFract="0.74960071"
                           y3="0.01062"
                           yFract="0.00125829"
                           z3="4.25943"
                           zFract="0.19169352"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2346"
                           xFract="0.50172986"
                           y3="6.33556"
                           yFract="0.75065877"
                           z3="4.23831"
                           zFract="0.19074302"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22325"
                           xFract="0.50038507"
                           y3="-0.00529"
                           yFract="-0.00062678"
                           z3="6.41476"
                           zFract="0.28869307"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35296"
                           xFract="0.75272038"
                           y3="2.12711"
                           yFract="0.25202725"
                           z3="6.39974"
                           zFract="0.2880171"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38117"
                           xFract="0.7560628"
                           y3="6.29633"
                           yFract="0.74601066"
                           z3="6.23497"
                           zFract="0.28060171"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12182"
                           xFract="0.25140047"
                           y3="0.00238"
                           yFract="0.00028199"
                           z3="4.24485"
                           zFract="0.19103735"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14124"
                           xFract="0.25370142"
                           y3="4.20553"
                           yFract="0.49828555"
                           z3="4.20416"
                           zFract="0.18920612"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31728"
                           xFract="0.74849289"
                           y3="0.04822"
                           yFract="0.00571327"
                           z3="8.46808"
                           zFract="0.38110171"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09955"
                           xFract="0.24876185"
                           y3="2.14295"
                           yFract="0.25390403"
                           z3="6.3730"
                           zFract="0.28681368"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12719"
                           xFract="0.25203673"
                           y3="6.29926"
                           yFract="0.74635782"
                           z3="6.33659"
                           zFract="0.28517507"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09594"
                           xFract="0.24833412"
                           y3="-0.01706"
                           yFract="-0.00202133"
                           z3="8.43837"
                           zFract="0.37976463"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30567"
                           xFract="0.7471173"
                           y3="4.14874"
                           yFract="0.49155687"
                           z3="8.53839"
                           zFract="0.38426598"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01449"
                           xFract="0.00171682"
                           y3="4.25358"
                           yFract="0.50397867"
                           z3="6.41175"
                           zFract="0.28855761"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01264"
                           xFract="-0.00149763"
                           y3="8.41178"
                           yFract="0.9966564"
                           z3="6.38063"
                           zFract="0.28715707"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04678"
                           xFract="0.24250948"
                           y3="4.25414"
                           yFract="0.50404502"
                           z3="8.6426"
                           zFract="0.3889559"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.11767"
                           xFract="0.01394194"
                           y3="6.27454"
                           yFract="0.74342891"
                           z3="8.64384"
                           zFract="0.3890117"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19482"
                           xFract="0.49701659"
                           y3="4.22612"
                           yFract="0.50072512"
                           z3="6.42233"
                           zFract="0.28903375"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34587"
                           xFract="0.75188033"
                           y3="4.19744"
                           yFract="0.49732701"
                           z3="4.29084"
                           zFract="0.19310711"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01158"
                           xFract="0.00137204"
                           y3="2.10669"
                           yFract="0.24960782"
                           z3="8.5054"
                           zFract="0.38278128"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0234"
                           xFract="0.00277251"
                           y3="6.33718"
                           yFract="0.75085071"
                           z3="4.17367"
                           zFract="0.18783393"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.14555"
                           xFract="0.49117891"
                           y3="2.11787"
                           yFract="0.25093246"
                           z3="8.55166"
                           zFract="0.38486319"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23154"
                           xFract="0.5013673"
                           y3="2.1158"
                           yFract="0.2506872"
                           z3="4.28836"
                           zFract="0.1929955"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.14564"
                           xFract="0.49118957"
                           y3="6.27347"
                           yFract="0.74330213"
                           z3="8.5362"
                           zFract="0.38416742"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42047"
                           xFract="0.99768602"
                           y3="2.07356"
                           yFract="0.24568246"
                           z3="6.34994"
                           zFract="0.28577588"/>
                     <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="2.26316"
                           xFract="0.26814692"
                           y3="-0.00718"
                           yFract="-0.00085071"
                           z3="6.35525"
                           zFract="0.28601485"/>
                     <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="8.3999"
                           xFract="0.99524882"
                           y3="0.0667"
                           yFract="0.00790284"
                           z3="4.34279"
                           zFract="0.19544509"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.40903"
                           xFract="0.99633057"
                           y3="8.28549"
                           yFract="0.98169313"
                           z3="8.46107"
                           zFract="0.38078623"/>
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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="0.25071564"
                           y3="2.09208"
                           yFract="0.24787678"
                           z3="4.28366"
                           zFract="0.19278398"/>
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                           xFract="0.23690877"
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                           yFract="0.24504147"
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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="0.50178791"
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                           yFract="0.23241825"
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                           zFract="0.28806706"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.15203"
                           xFract="0.72891351"
                           y3="6.35311"
                           yFract="0.75273815"
                           z3="10.13952"
                           zFract="0.45632403"/>
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                           x3="0.00372"
                           xFract="0.00044076"
                           y3="2.11591"
                           yFract="0.25070024"
                           z3="4.23057"
                           zFract="0.19039469"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32662"
                           xFract="0.74959953"
                           y3="0.01068"
                           yFract="0.0012654"
                           z3="4.25939"
                           zFract="0.19169172"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23462"
                           xFract="0.50173223"
                           y3="6.33557"
                           yFract="0.75065995"
                           z3="4.23836"
                           zFract="0.19074527"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22148"
                           xFract="0.50017536"
                           y3="-0.0052"
                           yFract="-0.00061611"
                           z3="6.41498"
                           zFract="0.28870297"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35287"
                           xFract="0.75270972"
                           y3="2.12717"
                           yFract="0.25203436"
                           z3="6.40002"
                           zFract="0.2880297"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38118"
                           xFract="0.75606398"
                           y3="6.29622"
                           yFract="0.74599763"
                           z3="6.23504"
                           zFract="0.28060486"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12188"
                           xFract="0.25140758"
                           y3="0.00239"
                           yFract="0.00028318"
                           z3="4.24512"
                           zFract="0.1910495"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14118"
                           xFract="0.25369431"
                           y3="4.20551"
                           yFract="0.49828318"
                           z3="4.20417"
                           zFract="0.18920657"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31704"
                           xFract="0.74846445"
                           y3="0.04813"
                           yFract="0.00570261"
                           z3="8.46866"
                           zFract="0.38112781"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09943"
                           xFract="0.24874763"
                           y3="2.14283"
                           yFract="0.25388981"
                           z3="6.3732"
                           zFract="0.28682268"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12704"
                           xFract="0.25201896"
                           y3="6.29936"
                           yFract="0.74636967"
                           z3="6.33682"
                           zFract="0.28518542"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09575"
                           xFract="0.24831161"
                           y3="-0.01721"
                           yFract="-0.0020391"
                           z3="8.43842"
                           zFract="0.37976688"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30528"
                           xFract="0.74707109"
                           y3="4.14869"
                           yFract="0.49155095"
                           z3="8.53886"
                           zFract="0.38428713"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="0.01441"
                           xFract="0.00170735"
                           y3="4.25356"
                           yFract="0.5039763"
                           z3="6.41188"
                           zFract="0.28856346"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00150592"
                           y3="8.41162"
                           yFract="0.99663744"
                           z3="6.38093"
                           zFract="0.28717057"/>
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                           id="a26"
                           x3="2.0465"
                           xFract="0.2424763"
                           y3="4.25406"
                           yFract="0.50403555"
                           z3="8.64309"
                           zFract="0.38897795"/>
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                           x3="0.11724"
                           xFract="0.013891"
                           y3="6.27443"
                           yFract="0.74341588"
                           z3="8.64429"
                           zFract="0.38903195"/>
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                           x3="4.19469"
                           xFract="0.49700118"
                           y3="4.22607"
                           yFract="0.50071919"
                           z3="6.42249"
                           zFract="0.28904095"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.34587"
                           xFract="0.75188033"
                           y3="4.19738"
                           yFract="0.49731991"
                           z3="4.29096"
                           zFract="0.19311251"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01141"
                           xFract="0.0013519"
                           y3="2.1067"
                           yFract="0.249609"
                           z3="8.5055"
                           zFract="0.38278578"/>
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                           x3="0.02337"
                           xFract="0.00276896"
                           y3="6.3371"
                           yFract="0.75084123"
                           z3="4.17377"
                           zFract="0.18783843"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49113507"
                           y3="2.1178"
                           yFract="0.25092417"
                           z3="8.55207"
                           zFract="0.38488164"/>
                     <atom elementType="Zn"
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                           xFract="0.50134953"
                           y3="2.11583"
                           yFract="0.25069076"
                           z3="4.28851"
                           zFract="0.19300225"/>
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                           xFract="0.49113744"
                           y3="6.27315"
                           yFract="0.74326422"
                           z3="8.5363"
                           zFract="0.38417192"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99766351"
                           y3="2.07365"
                           yFract="0.24569313"
                           z3="6.35018"
                           zFract="0.28578668"/>
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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="2.26356"
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                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.15083"
                           xFract="0.72877133"
                           y3="6.3531"
                           yFract="0.75273697"
                           z3="10.14039"
                           zFract="0.45636319"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00368"
                           xFract="0.00043602"
                           y3="2.11588"
                           yFract="0.25069668"
                           z3="4.23065"
                           zFract="0.19039829"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32661"
                           xFract="0.74959834"
                           y3="0.01071"
                           yFract="0.00126896"
                           z3="4.25936"
                           zFract="0.19169037"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23463"
                           xFract="0.50173341"
                           y3="6.33558"
                           yFract="0.75066114"
                           z3="4.23839"
                           zFract="0.19074662"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22047"
                           xFract="0.50005569"
                           y3="-0.00515"
                           yFract="-0.00061019"
                           z3="6.4151"
                           zFract="0.28870837"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35281"
                           xFract="0.75270261"
                           y3="2.1272"
                           yFract="0.25203791"
                           z3="6.40017"
                           zFract="0.28803645"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38118"
                           xFract="0.75606398"
                           y3="6.29616"
                           yFract="0.74599052"
                           z3="6.23508"
                           zFract="0.28060666"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12192"
                           xFract="0.25141232"
                           y3="0.00239"
                           yFract="0.00028318"
                           z3="4.24528"
                           zFract="0.19105671"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14115"
                           xFract="0.25369076"
                           y3="4.2055"
                           yFract="0.49828199"
                           z3="4.20418"
                           zFract="0.18920702"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31691"
                           xFract="0.74844905"
                           y3="0.04808"
                           yFract="0.00569668"
                           z3="8.4690"
                           zFract="0.38114311"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09936"
                           xFract="0.24873934"
                           y3="2.14276"
                           yFract="0.25388152"
                           z3="6.37331"
                           zFract="0.28682763"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12696"
                           xFract="0.25200948"
                           y3="6.29942"
                           yFract="0.74637678"
                           z3="6.33694"
                           zFract="0.28519082"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09565"
                           xFract="0.24829976"
                           y3="-0.0173"
                           yFract="-0.00204976"
                           z3="8.43845"
                           zFract="0.37976823"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30506"
                           xFract="0.74704502"
                           y3="4.14867"
                           yFract="0.49154858"
                           z3="8.53912"
                           zFract="0.38429883"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01436"
                           xFract="0.00170142"
                           y3="4.25355"
                           yFract="0.50397512"
                           z3="6.41195"
                           zFract="0.28856661"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01275"
                           xFract="-0.00151066"
                           y3="8.41153"
                           yFract="0.99662678"
                           z3="6.3811"
                           zFract="0.28717822"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04634"
                           xFract="0.24245735"
                           y3="4.25401"
                           yFract="0.50402962"
                           z3="8.64336"
                           zFract="0.3889901"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.1170"
                           xFract="0.01386256"
                           y3="6.27437"
                           yFract="0.74340877"
                           z3="8.64454"
                           zFract="0.3890432"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19461"
                           xFract="0.49699171"
                           y3="4.22605"
                           yFract="0.50071682"
                           z3="6.42259"
                           zFract="0.28904545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34587"
                           xFract="0.75188033"
                           y3="4.19734"
                           yFract="0.49731517"
                           z3="4.29102"
                           zFract="0.19311521"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01132"
                           xFract="0.00134123"
                           y3="2.10671"
                           yFract="0.24961019"
                           z3="8.50556"
                           zFract="0.38278848"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02335"
                           xFract="0.00276659"
                           y3="6.33706"
                           yFract="0.75083649"
                           z3="4.17383"
                           zFract="0.18784113"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.14497"
                           xFract="0.49111019"
                           y3="2.11776"
                           yFract="0.25091943"
                           z3="8.5523"
                           zFract="0.38489199"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2313"
                           xFract="0.50133886"
                           y3="2.11586"
                           yFract="0.25069431"
                           z3="4.28859"
                           zFract="0.19300585"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.14496"
                           xFract="0.491109"
                           y3="6.27297"
                           yFract="0.74324289"
                           z3="8.53635"
                           zFract="0.38417417"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.42018"
                           xFract="0.99765166"
                           y3="2.0737"
                           yFract="0.24569905"
                           z3="6.35032"
                           zFract="0.28579298"/>
                     <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="2.26379"
                           xFract="0.26822156"
                           y3="-0.00728"
                           yFract="-0.00086256"
                           z3="6.35561"
                           zFract="0.28603105"/>
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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="8.39955"
                           xFract="0.99520735"
                           y3="0.06674"
                           yFract="0.00790758"
                           z3="4.3433"
                           zFract="0.19546805"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.40864"
                           xFract="0.99628436"
                           y3="8.2851"
                           yFract="0.98164692"
                           z3="8.46138"
                           zFract="0.38080018"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25069787"
                           y3="2.09203"
                           yFract="0.24787085"
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                           zFract="0.19278983"/>
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                           yFract="0.24503081"
                           z3="8.50277"
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                           yFract="0.23242417"
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.15044"
                           xFract="0.72872512"
                           y3="6.35309"
                           yFract="0.75273578"
                           z3="10.14046"
                           zFract="0.45636634"/>
                     <atom elementType="Ni"
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                           x3="0.00367"
                           xFract="0.00043483"
                           y3="2.11587"
                           yFract="0.2506955"
                           z3="4.23067"
                           zFract="0.19039919"/>
                     <atom elementType="Ni"
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                           x3="6.32661"
                           xFract="0.74959834"
                           y3="0.01072"
                           yFract="0.00127014"
                           z3="4.25936"
                           zFract="0.19169037"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23463"
                           xFract="0.50173341"
                           y3="6.33558"
                           yFract="0.75066114"
                           z3="4.2384"
                           zFract="0.19074707"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22025"
                           xFract="0.50002962"
                           y3="-0.00514"
                           yFract="-0.000609"
                           z3="6.41515"
                           zFract="0.28871062"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35279"
                           xFract="0.75270024"
                           y3="2.12721"
                           yFract="0.2520391"
                           z3="6.40022"
                           zFract="0.2880387"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38117"
                           xFract="0.7560628"
                           y3="6.29614"
                           yFract="0.74598815"
                           z3="6.23509"
                           zFract="0.28060711"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12192"
                           xFract="0.25141232"
                           y3="0.00239"
                           yFract="0.00028318"
                           z3="4.24532"
                           zFract="0.19105851"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14114"
                           xFract="0.25368957"
                           y3="4.2055"
                           yFract="0.49828199"
                           z3="4.20418"
                           zFract="0.18920702"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31686"
                           xFract="0.74844313"
                           y3="0.04806"
                           yFract="0.00569431"
                           z3="8.46909"
                           zFract="0.38114716"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09934"
                           xFract="0.24873697"
                           y3="2.14275"
                           yFract="0.25388033"
                           z3="6.37334"
                           zFract="0.28682898"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12693"
                           xFract="0.25200592"
                           y3="6.29943"
                           yFract="0.74637796"
                           z3="6.33698"
                           zFract="0.28519262"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09561"
                           xFract="0.24829502"
                           y3="-0.01733"
                           yFract="-0.00205332"
                           z3="8.43847"
                           zFract="0.37976913"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30499"
                           xFract="0.74703673"
                           y3="4.14866"
                           yFract="0.49154739"
                           z3="8.5392"
                           zFract="0.38430243"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="0.01434"
                           xFract="0.00169905"
                           y3="4.25354"
                           yFract="0.50397393"
                           z3="6.41198"
                           zFract="0.28856796"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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                           x3="-0.01277"
                           xFract="-0.00151303"
                           y3="8.41151"
                           yFract="0.99662441"
                           z3="6.38115"
                           zFract="0.28718047"/>
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                           x3="2.04629"
                           xFract="0.24245142"
                           y3="4.25399"
                           yFract="0.50402725"
                           z3="8.64344"
                           zFract="0.3889937"/>
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                           id="a27"
                           x3="0.11692"
                           xFract="0.01385308"
                           y3="6.27435"
                           yFract="0.7434064"
                           z3="8.64462"
                           zFract="0.3890468"/>
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                           id="a28"
                           x3="4.19459"
                           xFract="0.49698934"
                           y3="4.22604"
                           yFract="0.50071564"
                           z3="6.42262"
                           zFract="0.2890468"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.34586"
                           xFract="0.75187915"
                           y3="4.19733"
                           yFract="0.49731398"
                           z3="4.29104"
                           zFract="0.19311611"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="0.01128"
                           xFract="0.00133649"
                           y3="2.10672"
                           yFract="0.24961137"
                           z3="8.50558"
                           zFract="0.38278938"/>
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                           x3="0.02334"
                           xFract="0.0027654"
                           y3="6.33705"
                           yFract="0.75083531"
                           z3="4.17384"
                           zFract="0.18784158"/>
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                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49110308"
                           y3="2.11775"
                           yFract="0.25091825"
                           z3="8.55238"
                           zFract="0.38489559"/>
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                           xFract="0.50133649"
                           y3="2.11586"
                           yFract="0.25069431"
                           z3="4.28862"
                           zFract="0.1930072"/>
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                           x3="4.14487"
                           xFract="0.49109834"
                           y3="6.27292"
                           yFract="0.74323697"
                           z3="8.53637"
                           zFract="0.38417507"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.9976481"
                           y3="2.07371"
                           yFract="0.24570024"
                           z3="6.35036"
                           zFract="0.28579478"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26822512"
                           y3="-0.00729"
                           yFract="-0.00086374"
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                           zFract="0.28603285"/>
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                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.14695"
                           xFract="0.72831161"
                           y3="6.35299"
                           yFract="0.75272393"
                           z3="10.14109"
                           zFract="0.45639469"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00355"
                           xFract="0.00042062"
                           y3="2.11576"
                           yFract="0.25068246"
                           z3="4.23091"
                           zFract="0.19040999"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32657"
                           xFract="0.7495936"
                           y3="0.01077"
                           yFract="0.00127607"
                           z3="4.25938"
                           zFract="0.19169127"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23463"
                           xFract="0.50173341"
                           y3="6.3356"
                           yFract="0.75066351"
                           z3="4.2385"
                           zFract="0.19075158"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21821"
                           xFract="0.49978791"
                           y3="-0.0050"
                           yFract="-0.00059242"
                           z3="6.41555"
                           zFract="0.28872862"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35263"
                           xFract="0.75268128"
                           y3="2.12728"
                           yFract="0.25204739"
                           z3="6.40068"
                           zFract="0.28805941"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38113"
                           xFract="0.75605806"
                           y3="6.29602"
                           yFract="0.74597393"
                           z3="6.23526"
                           zFract="0.28061476"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12197"
                           xFract="0.25141825"
                           y3="0.00239"
                           yFract="0.00028318"
                           z3="4.24574"
                           zFract="0.19107741"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14106"
                           xFract="0.25368009"
                           y3="4.20548"
                           yFract="0.49827962"
                           z3="4.20422"
                           zFract="0.18920882"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31644"
                           xFract="0.74839336"
                           y3="0.0479"
                           yFract="0.00567536"
                           z3="8.46997"
                           zFract="0.38118677"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09915"
                           xFract="0.24871445"
                           y3="2.14263"
                           yFract="0.25386611"
                           z3="6.37366"
                           zFract="0.28684338"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12669"
                           xFract="0.25197749"
                           y3="6.29951"
                           yFract="0.74638744"
                           z3="6.33734"
                           zFract="0.28520882"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09528"
                           xFract="0.24825592"
                           y3="-0.01758"
                           yFract="-0.00208294"
                           z3="8.43864"
                           zFract="0.37977678"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30437"
                           xFract="0.74696327"
                           y3="4.14858"
                           yFract="0.49153791"
                           z3="8.53995"
                           zFract="0.38433618"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01419"
                           xFract="0.00168128"
                           y3="4.25351"
                           yFract="0.50397038"
                           z3="6.41221"
                           zFract="0.28857831"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01294"
                           xFract="-0.00153318"
                           y3="8.41126"
                           yFract="0.99659479"
                           z3="6.38162"
                           zFract="0.28720162"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04581"
                           xFract="0.24239455"
                           y3="4.25384"
                           yFract="0.50400948"
                           z3="8.6442"
                           zFract="0.3890279"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.1162"
                           xFract="0.01376777"
                           y3="6.27417"
                           yFract="0.74338507"
                           z3="8.64533"
                           zFract="0.38907876"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19439"
                           xFract="0.49696564"
                           y3="4.22596"
                           yFract="0.50070616"
                           z3="6.4229"
                           zFract="0.28905941"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34585"
                           xFract="0.75187796"
                           y3="4.19722"
                           yFract="0.49730095"
                           z3="4.29123"
                           zFract="0.19312466"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01091"
                           xFract="0.00129265"
                           y3="2.10675"
                           yFract="0.24961493"
                           z3="8.50578"
                           zFract="0.38279838"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02327"
                           xFract="0.00275711"
                           y3="6.33696"
                           yFract="0.75082464"
                           z3="4.17398"
                           zFract="0.18784788"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.14434"
                           xFract="0.49103555"
                           y3="2.1176"
                           yFract="0.25090047"
                           z3="8.55304"
                           zFract="0.38492529"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23106"
                           xFract="0.50131043"
                           y3="2.11592"
                           yFract="0.25070142"
                           z3="4.28888"
                           zFract="0.1930189"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.14413"
                           xFract="0.49101066"
                           y3="6.2724"
                           yFract="0.74317536"
                           z3="8.53654"
                           zFract="0.38418272"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.41992"
                           xFract="0.99762085"
                           y3="2.07384"
                           yFract="0.24571564"
                           z3="6.35069"
                           zFract="0.28580963"/>
                     <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="2.2641"
                           xFract="0.26825829"
                           y3="-0.00738"
                           yFract="-0.00087441"
                           z3="6.35598"
                           zFract="0.2860477"/>
                     <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="8.39924"
                           xFract="0.99517062"
                           y3="0.06677"
                           yFract="0.00791114"
                           z3="4.3439"
                           zFract="0.19549505"/>
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                           id="a48"
                           x3="8.40826"
                           xFract="0.99623934"
                           y3="8.28473"
                           yFract="0.98160308"
                           z3="8.46166"
                           zFract="0.38081278"/>
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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="0.25068128"
                           y3="2.09196"
                           yFract="0.24786256"
                           z3="4.2840"
                           zFract="0.19279928"/>
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                           xFract="0.23677251"
                           y3="2.06791"
                           yFract="0.24501303"
                           z3="8.50309"
                           zFract="0.38267732"/>
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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="0.50177607"
                           y3="1.96171"
                           yFract="0.23243009"
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           xFract="0.72819431"
                           y3="6.35297"
                           yFract="0.75272156"
                           z3="10.14127"
                           zFract="0.45640279"/>
                     <atom elementType="Ni"
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                           x3="0.00351"
                           xFract="0.00041588"
                           y3="2.11573"
                           yFract="0.25067891"
                           z3="4.23098"
                           zFract="0.19041314"/>
                     <atom elementType="Ni"
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                           x3="6.32656"
                           xFract="0.74959242"
                           y3="0.01078"
                           yFract="0.00127725"
                           z3="4.25939"
                           zFract="0.19169172"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23463"
                           xFract="0.50173341"
                           y3="6.33561"
                           yFract="0.75066469"
                           z3="4.23853"
                           zFract="0.19075293"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21763"
                           xFract="0.49971919"
                           y3="-0.00497"
                           yFract="-0.00058886"
                           z3="6.41566"
                           zFract="0.28873357"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35258"
                           xFract="0.75267536"
                           y3="2.1273"
                           yFract="0.25204976"
                           z3="6.40081"
                           zFract="0.28806526"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38111"
                           xFract="0.75605569"
                           y3="6.29599"
                           yFract="0.74597038"
                           z3="6.23531"
                           zFract="0.28061701"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12198"
                           xFract="0.25141943"
                           y3="0.00239"
                           yFract="0.00028318"
                           z3="4.24585"
                           zFract="0.19108236"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14104"
                           xFract="0.25367773"
                           y3="4.20547"
                           yFract="0.49827844"
                           z3="4.20424"
                           zFract="0.18920972"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31632"
                           xFract="0.74837915"
                           y3="0.04786"
                           yFract="0.00567062"
                           z3="8.47022"
                           zFract="0.38119802"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09909"
                           xFract="0.24870735"
                           y3="2.14259"
                           yFract="0.25386137"
                           z3="6.37374"
                           zFract="0.28684698"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12663"
                           xFract="0.25197038"
                           y3="6.29954"
                           yFract="0.746391"
                           z3="6.33743"
                           zFract="0.28521287"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09518"
                           xFract="0.24824408"
                           y3="-0.01765"
                           yFract="-0.00209123"
                           z3="8.43869"
                           zFract="0.37977903"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3042"
                           xFract="0.74694313"
                           y3="4.14856"
                           yFract="0.49153555"
                           z3="8.54016"
                           zFract="0.38434563"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01415"
                           xFract="0.00167654"
                           y3="4.2535"
                           yFract="0.50396919"
                           z3="6.41227"
                           zFract="0.28858101"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
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                           xFract="-0.00153791"
                           y3="8.41119"
                           yFract="0.99658649"
                           z3="6.38175"
                           zFract="0.28720747"/>
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                           id="a26"
                           x3="2.04568"
                           xFract="0.24237915"
                           y3="4.2538"
                           yFract="0.50400474"
                           z3="8.64442"
                           zFract="0.3890378"/>
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                           id="a27"
                           x3="0.1160"
                           xFract="0.01374408"
                           y3="6.27412"
                           yFract="0.74337915"
                           z3="8.64553"
                           zFract="0.38908776"/>
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                           id="a28"
                           x3="4.19433"
                           xFract="0.49695853"
                           y3="4.22594"
                           yFract="0.50070379"
                           z3="6.42298"
                           zFract="0.28906301"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34584"
                           xFract="0.75187678"
                           y3="4.19719"
                           yFract="0.49729739"
                           z3="4.29129"
                           zFract="0.19312736"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0108"
                           xFract="0.00127962"
                           y3="2.10676"
                           yFract="0.24961611"
                           z3="8.50584"
                           zFract="0.38280108"/>
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                           x3="0.02325"
                           xFract="0.00275474"
                           y3="6.33694"
                           yFract="0.75082227"
                           z3="4.17401"
                           zFract="0.18784923"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49101659"
                           y3="2.11757"
                           yFract="0.25089692"
                           z3="8.55322"
                           zFract="0.38493339"/>
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                           xFract="0.50130332"
                           y3="2.11593"
                           yFract="0.25070261"
                           z3="4.28895"
                           zFract="0.19302205"/>
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                           x3="4.14392"
                           xFract="0.49098578"
                           y3="6.27226"
                           yFract="0.74315877"
                           z3="8.53658"
                           zFract="0.38418452"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99761374"
                           y3="2.07387"
                           yFract="0.24571919"
                           z3="6.35079"
                           zFract="0.28581413"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.26826777"
                           y3="-0.0074"
                           yFract="-0.00087678"
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                           zFract="0.28605176"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.14265"
                           xFract="0.72780213"
                           y3="6.35287"
                           yFract="0.75270972"
                           z3="10.1427"
                           zFract="0.45646715"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00337"
                           xFract="0.00039929"
                           y3="2.11564"
                           yFract="0.25066825"
                           z3="4.23117"
                           zFract="0.19042169"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32643"
                           xFract="0.74957701"
                           y3="0.01073"
                           yFract="0.00127133"
                           z3="4.25966"
                           zFract="0.19170387"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23461"
                           xFract="0.50173104"
                           y3="6.33562"
                           yFract="0.75066588"
                           z3="4.23865"
                           zFract="0.19075833"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2184"
                           xFract="0.49981043"
                           y3="-0.00496"
                           yFract="-0.00058768"
                           z3="6.4161"
                           zFract="0.28875338"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35238"
                           xFract="0.75265166"
                           y3="2.12724"
                           yFract="0.25204265"
                           z3="6.40115"
                           zFract="0.28808056"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38094"
                           xFract="0.75603555"
                           y3="6.29607"
                           yFract="0.74597986"
                           z3="6.23556"
                           zFract="0.28062826"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12193"
                           xFract="0.25141351"
                           y3="0.00235"
                           yFract="0.00027844"
                           z3="4.24599"
                           zFract="0.19108866"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14097"
                           xFract="0.25366943"
                           y3="4.20547"
                           yFract="0.49827844"
                           z3="4.20434"
                           zFract="0.18921422"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31584"
                           xFract="0.74832227"
                           y3="0.04769"
                           yFract="0.00565047"
                           z3="8.47085"
                           zFract="0.38122637"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09887"
                           xFract="0.24868128"
                           y3="2.1427"
                           yFract="0.25387441"
                           z3="6.37403"
                           zFract="0.28686004"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12639"
                           xFract="0.25194194"
                           y3="6.29937"
                           yFract="0.74637085"
                           z3="6.3377"
                           zFract="0.28522502"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09475"
                           xFract="0.24819313"
                           y3="-0.01788"
                           yFract="-0.00211848"
                           z3="8.43909"
                           zFract="0.37979703"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30364"
                           xFract="0.74687678"
                           y3="4.14851"
                           yFract="0.49152962"
                           z3="8.54086"
                           zFract="0.38437714"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01399"
                           xFract="0.00165758"
                           y3="4.25349"
                           yFract="0.50396801"
                           z3="6.41252"
                           zFract="0.28859226"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01334"
                           xFract="-0.00158057"
                           y3="8.41102"
                           yFract="0.99656635"
                           z3="6.38215"
                           zFract="0.28722547"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04519"
                           xFract="0.24232109"
                           y3="4.25365"
                           yFract="0.50398697"
                           z3="8.64514"
                           zFract="0.38907021"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.1153"
                           xFract="0.01366114"
                           y3="6.27398"
                           yFract="0.74336256"
                           z3="8.64622"
                           zFract="0.38911881"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19416"
                           xFract="0.49693839"
                           y3="4.22588"
                           yFract="0.50069668"
                           z3="6.42325"
                           zFract="0.28907516"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3458"
                           xFract="0.75187204"
                           y3="4.19708"
                           yFract="0.49728436"
                           z3="4.29145"
                           zFract="0.19313456"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.01029"
                           xFract="0.00121919"
                           y3="2.1068"
                           yFract="0.24962085"
                           z3="8.50609"
                           zFract="0.38281233"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02316"
                           xFract="0.00274408"
                           y3="6.33691"
                           yFract="0.75081872"
                           z3="4.1741"
                           zFract="0.18785329"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.14371"
                           xFract="0.4909609"
                           y3="2.11739"
                           yFract="0.25087559"
                           z3="8.55383"
                           zFract="0.38496085"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23088"
                           xFract="0.5012891"
                           y3="2.11597"
                           yFract="0.25070735"
                           z3="4.28922"
                           zFract="0.1930342"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.1434"
                           xFract="0.49092417"
                           y3="6.27178"
                           yFract="0.7431019"
                           z3="8.53677"
                           zFract="0.38419307"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.4197"
                           xFract="0.99759479"
                           y3="2.07401"
                           yFract="0.24573578"
                           z3="6.35105"
                           zFract="0.28582583"/>
                     <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="2.26357"
                           xFract="0.2681955"
                           y3="-0.00745"
                           yFract="-0.0008827"
                           z3="6.35636"
                           zFract="0.28606481"/>
                     <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="8.39898"
                           xFract="0.99513981"
                           y3="0.06678"
                           yFract="0.00791232"
                           z3="4.34457"
                           zFract="0.1955252"/>
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                           id="a48"
                           x3="8.40783"
                           xFract="0.99618839"
                           y3="8.28427"
                           yFract="0.98154858"
                           z3="8.46202"
                           zFract="0.38082898"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25066114"
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                           xFract="0.5000"
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                           yFract="0.23244194"
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                           zFract="0.28812106"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.103">
                  <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="0.72721445"
                           y3="6.35271"
                           yFract="0.75269076"
                           z3="10.14484"
                           zFract="0.45656346"/>
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                           xFract="0.00037322"
                           y3="2.1155"
                           yFract="0.25065166"
                           z3="4.23146"
                           zFract="0.19043474"/>
                     <atom elementType="Ni"
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                           x3="6.32623"
                           xFract="0.74955332"
                           y3="0.01066"
                           yFract="0.00126303"
                           z3="4.26007"
                           zFract="0.19172232"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23458"
                           xFract="0.50172749"
                           y3="6.33565"
                           yFract="0.75066943"
                           z3="4.23882"
                           zFract="0.19076598"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21956"
                           xFract="0.49994787"
                           y3="-0.00494"
                           yFract="-0.00058531"
                           z3="6.41676"
                           zFract="0.28878308"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35208"
                           xFract="0.75261611"
                           y3="2.12714"
                           yFract="0.25203081"
                           z3="6.40166"
                           zFract="0.28810351"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.38067"
                           xFract="0.75600355"
                           y3="6.2962"
                           yFract="0.74599526"
                           z3="6.23594"
                           zFract="0.28064536"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12187"
                           xFract="0.2514064"
                           y3="0.0023"
                           yFract="0.00027251"
                           z3="4.2462"
                           zFract="0.19109811"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14086"
                           xFract="0.2536564"
                           y3="4.20546"
                           yFract="0.49827725"
                           z3="4.20449"
                           zFract="0.18922097"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31512"
                           xFract="0.74823697"
                           y3="0.04743"
                           yFract="0.00561967"
                           z3="8.47181"
                           zFract="0.38126958"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09855"
                           xFract="0.24864336"
                           y3="2.14285"
                           yFract="0.25389218"
                           z3="6.37445"
                           zFract="0.28687894"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12603"
                           xFract="0.25189929"
                           y3="6.29912"
                           yFract="0.74634123"
                           z3="6.3381"
                           zFract="0.28524302"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09411"
                           xFract="0.2481173"
                           y3="-0.01822"
                           yFract="-0.00215877"
                           z3="8.43968"
                           zFract="0.37982358"/>
                     <atom elementType="Mg"
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                           x3="6.3028"
                           xFract="0.74677725"
                           y3="4.14843"
                           yFract="0.49152014"
                           z3="8.54192"
                           zFract="0.38442484"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01374"
                           xFract="0.00162796"
                           y3="4.25348"
                           yFract="0.50396682"
                           z3="6.4129"
                           zFract="0.28860936"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="-0.01388"
                           xFract="-0.00164455"
                           y3="8.41075"
                           yFract="0.99653436"
                           z3="6.38275"
                           zFract="0.28725248"/>
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                           id="a26"
                           x3="2.04446"
                           xFract="0.2422346"
                           y3="4.25343"
                           yFract="0.5039609"
                           z3="8.64622"
                           zFract="0.38911881"/>
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                           x3="0.11426"
                           xFract="0.01353791"
                           y3="6.27377"
                           yFract="0.74333768"
                           z3="8.64727"
                           zFract="0.38916607"/>
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                           id="a28"
                           x3="4.1939"
                           xFract="0.49690758"
                           y3="4.22579"
                           yFract="0.50068602"
                           z3="6.42365"
                           zFract="0.28909316"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.34574"
                           xFract="0.75186493"
                           y3="4.19692"
                           yFract="0.4972654"
                           z3="4.2917"
                           zFract="0.19314581"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="0.00953"
                           xFract="0.00112915"
                           y3="2.10687"
                           yFract="0.24962915"
                           z3="8.50648"
                           zFract="0.38282988"/>
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                           xFract="0.00272749"
                           y3="6.33687"
                           yFract="0.75081398"
                           z3="4.17422"
                           zFract="0.18785869"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           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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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49087796"
                           y3="2.11713"
                           yFract="0.25084479"
                           z3="8.55474"
                           zFract="0.3850018"/>
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                           xFract="0.50126896"
                           y3="2.11603"
                           yFract="0.25071445"
                           z3="4.28962"
                           zFract="0.19305221"/>
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                           xFract="0.49083057"
                           y3="6.27105"
                           yFract="0.7430154"
                           z3="8.53706"
                           zFract="0.38420612"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99756635"
                           y3="2.07421"
                           yFract="0.24575948"
                           z3="6.35145"
                           zFract="0.28584383"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.26808649"
                           y3="-0.00752"
                           yFract="-0.000891"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99510545"
                           y3="0.06678"
                           yFract="0.00791232"
                           z3="4.34534"
                           zFract="0.19555986"/>
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                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.12705"
                           xFract="0.72595379"
                           y3="6.35239"
                           yFract="0.75265284"
                           z3="10.14962"
                           zFract="0.45677858"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00268"
                           xFract="0.00031754"
                           y3="2.1152"
                           yFract="0.25061611"
                           z3="4.23209"
                           zFract="0.1904631"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32581"
                           xFract="0.74950355"
                           y3="0.01051"
                           yFract="0.00124526"
                           z3="4.26094"
                           zFract="0.19176148"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23451"
                           xFract="0.50171919"
                           y3="6.33569"
                           yFract="0.75067417"
                           z3="4.23919"
                           zFract="0.19078263"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22197"
                           xFract="0.50023341"
                           y3="-0.0049"
                           yFract="-0.00058057"
                           z3="6.41819"
                           zFract="0.28884743"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35144"
                           xFract="0.75254028"
                           y3="2.12695"
                           yFract="0.25200829"
                           z3="6.40275"
                           zFract="0.28815257"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3801"
                           xFract="0.75593602"
                           y3="6.29646"
                           yFract="0.74602607"
                           z3="6.23675"
                           zFract="0.28068182"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12172"
                           xFract="0.25138863"
                           y3="0.00218"
                           yFract="0.00025829"
                           z3="4.24665"
                           zFract="0.19111836"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14064"
                           xFract="0.25363033"
                           y3="4.20545"
                           yFract="0.49827607"
                           z3="4.20482"
                           zFract="0.18923582"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31357"
                           xFract="0.74805332"
                           y3="0.04688"
                           yFract="0.0055545"
                           z3="8.47387"
                           zFract="0.38136229"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09784"
                           xFract="0.24855924"
                           y3="2.14317"
                           yFract="0.25393009"
                           z3="6.37537"
                           zFract="0.28692034"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12526"
                           xFract="0.25180806"
                           y3="6.2986"
                           yFract="0.74627962"
                           z3="6.33896"
                           zFract="0.28528173"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09274"
                           xFract="0.24795498"
                           y3="-0.01897"
                           yFract="-0.00224763"
                           z3="8.44094"
                           zFract="0.37988029"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3010"
                           xFract="0.74656398"
                           y3="4.14827"
                           yFract="0.49150118"
                           z3="8.54419"
                           zFract="0.384527"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01322"
                           xFract="0.00156635"
                           y3="4.25344"
                           yFract="0.50396209"
                           z3="6.4137"
                           zFract="0.28864536"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01504"
                           xFract="-0.00178199"
                           y3="8.41017"
                           yFract="0.99646564"
                           z3="6.38404"
                           zFract="0.28731053"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0429"
                           xFract="0.24204976"
                           y3="4.25296"
                           yFract="0.50390521"
                           z3="8.64855"
                           zFract="0.38922367"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.11203"
                           xFract="0.0132737"
                           y3="6.27334"
                           yFract="0.74328673"
                           z3="8.6495"
                           zFract="0.38926643"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19335"
                           xFract="0.49684242"
                           y3="4.22559"
                           yFract="0.50066232"
                           z3="6.42452"
                           zFract="0.28913231"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34561"
                           xFract="0.75184953"
                           y3="4.19656"
                           yFract="0.49722275"
                           z3="4.29222"
                           zFract="0.19316922"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00791"
                           xFract="0.0009372"
                           y3="2.10701"
                           yFract="0.24964573"
                           z3="8.50731"
                           zFract="0.38286724"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02273"
                           xFract="0.00269313"
                           y3="6.33678"
                           yFract="0.75080332"
                           z3="4.1745"
                           zFract="0.18787129"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.14151"
                           xFract="0.49070024"
                           y3="2.11658"
                           yFract="0.25077962"
                           z3="8.55669"
                           zFract="0.38508956"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23033"
                           xFract="0.50122393"
                           y3="2.11615"
                           yFract="0.25072867"
                           z3="4.29049"
                           zFract="0.19309136"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.14093"
                           xFract="0.49063152"
                           y3="6.2695"
                           yFract="0.74283175"
                           z3="8.53767"
                           zFract="0.38423357"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.41895"
                           xFract="0.99750592"
                           y3="2.07463"
                           yFract="0.24580924"
                           z3="6.3523"
                           zFract="0.28588209"/>
                     <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="2.26071"
                           xFract="0.26785664"
                           y3="-0.00768"
                           yFract="-0.00090995"
                           z3="6.35774"
                           zFract="0.28612691"/>
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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="8.39808"
                           xFract="0.99503318"
                           y3="0.06678"
                           yFract="0.00791232"
                           z3="4.34699"
                           zFract="0.19563411"/>
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                           id="a48"
                           x3="8.40619"
                           xFract="0.99599408"
                           y3="8.28253"
                           yFract="0.98134242"
                           z3="8.4634"
                           zFract="0.38089109"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25058768"
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                           yFract="0.24781161"
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                           zFract="0.19285824"/>
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                           zFract="0.38275113"/>
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                           yFract="0.23249171"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           xFract="0.72570379"
                           y3="6.35234"
                           yFract="0.75264692"
                           z3="10.15112"
                           zFract="0.45684608"/>
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                           x3="0.00259"
                           xFract="0.00030687"
                           y3="2.11513"
                           yFract="0.25060782"
                           z3="4.2322"
                           zFract="0.19046805"/>
                     <atom elementType="Ni"
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                           x3="6.32574"
                           xFract="0.74949526"
                           y3="0.01049"
                           yFract="0.00124289"
                           z3="4.2611"
                           zFract="0.19176868"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23448"
                           xFract="0.50171564"
                           y3="6.3357"
                           yFract="0.75067536"
                           z3="4.23926"
                           zFract="0.19078578"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22231"
                           xFract="0.5002737"
                           y3="-0.0049"
                           yFract="-0.00058057"
                           z3="6.41847"
                           zFract="0.28886004"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3513"
                           xFract="0.7525237"
                           y3="2.12692"
                           yFract="0.25200474"
                           z3="6.40297"
                           zFract="0.28816247"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37998"
                           xFract="0.7559218"
                           y3="6.2965"
                           yFract="0.74603081"
                           z3="6.23692"
                           zFract="0.28068947"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12168"
                           xFract="0.25138389"
                           y3="0.00216"
                           yFract="0.00025592"
                           z3="4.24674"
                           zFract="0.19112241"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1406"
                           xFract="0.25362559"
                           y3="4.20545"
                           yFract="0.49827607"
                           z3="4.20489"
                           zFract="0.18923897"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31327"
                           xFract="0.74801777"
                           y3="0.04676"
                           yFract="0.00554028"
                           z3="8.4743"
                           zFract="0.38138164"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0977"
                           xFract="0.24854265"
                           y3="2.14322"
                           yFract="0.25393602"
                           z3="6.37556"
                           zFract="0.28692889"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12511"
                           xFract="0.25179028"
                           y3="6.2985"
                           yFract="0.74626777"
                           z3="6.33911"
                           zFract="0.28528848"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09246"
                           xFract="0.2479218"
                           y3="-0.0191"
                           yFract="-0.00226303"
                           z3="8.44118"
                           zFract="0.37989109"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30065"
                           xFract="0.74652251"
                           y3="4.14824"
                           yFract="0.49149763"
                           z3="8.54465"
                           zFract="0.3845477"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0131"
                           xFract="0.00155213"
                           y3="4.25344"
                           yFract="0.50396209"
                           z3="6.41387"
                           zFract="0.28865302"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01526"
                           xFract="-0.00180806"
                           y3="8.41006"
                           yFract="0.99645261"
                           z3="6.38429"
                           zFract="0.28732178"/>
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                           id="a26"
                           x3="2.04258"
                           xFract="0.24201185"
                           y3="4.25287"
                           yFract="0.50389455"
                           z3="8.64901"
                           zFract="0.38924437"/>
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                           id="a27"
                           x3="0.11158"
                           xFract="0.01322038"
                           y3="6.27327"
                           yFract="0.74327844"
                           z3="8.64995"
                           zFract="0.38928668"/>
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                           id="a28"
                           x3="4.19323"
                           xFract="0.4968282"
                           y3="4.22555"
                           yFract="0.50065758"
                           z3="6.4247"
                           zFract="0.28914041"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.34558"
                           xFract="0.75184597"
                           y3="4.1965"
                           yFract="0.49721564"
                           z3="4.29233"
                           zFract="0.19317417"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00759"
                           xFract="0.00089929"
                           y3="2.10704"
                           yFract="0.24964929"
                           z3="8.50747"
                           zFract="0.38287444"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02267"
                           xFract="0.00268602"
                           y3="6.33677"
                           yFract="0.75080213"
                           z3="4.17455"
                           zFract="0.18787354"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49066351"
                           y3="2.11647"
                           yFract="0.25076659"
                           z3="8.55708"
                           zFract="0.38510711"/>
                     <atom elementType="Zn"
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                           x3="4.23026"
                           xFract="0.50121564"
                           y3="2.11617"
                           yFract="0.25073104"
                           z3="4.29066"
                           zFract="0.19309901"/>
                     <atom elementType="Zn"
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                           xFract="0.49059242"
                           y3="6.26919"
                           yFract="0.74279502"
                           z3="8.5378"
                           zFract="0.38423942"/>
                     <atom elementType="Zn"
                           id="a41"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99749171"
                           y3="2.07472"
                           yFract="0.24581991"
                           z3="6.35247"
                           zFract="0.28588974"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26781635"
                           y3="-0.00771"
                           yFract="-0.00091351"
                           z3="6.35793"
                           zFract="0.28613546"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99501896"
                           y3="0.06678"
                           yFract="0.00791232"
                           z3="4.34733"
                           zFract="0.19564941"/>
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                           xFract="0.99596327"
                           y3="8.28228"
                           yFract="0.9813128"
                           z3="8.46359"
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                     <atom elementType="O"
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                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.11227"
                           xFract="0.72420261"
                           y3="6.35202"
                           yFract="0.752609"
                           z3="10.16009"
                           zFract="0.45724977"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00205"
                           xFract="0.00024289"
                           y3="2.11477"
                           yFract="0.25056517"
                           z3="4.23287"
                           zFract="0.1904982"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32527"
                           xFract="0.74943957"
                           y3="0.01037"
                           yFract="0.00122867"
                           z3="4.2621"
                           zFract="0.19181368"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23431"
                           xFract="0.5016955"
                           y3="6.33573"
                           yFract="0.75067891"
                           z3="4.23969"
                           zFract="0.19080513"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22431"
                           xFract="0.50051066"
                           y3="-0.00492"
                           yFract="-0.00058294"
                           z3="6.42015"
                           zFract="0.28893564"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35047"
                           xFract="0.75242536"
                           y3="2.12674"
                           yFract="0.25198341"
                           z3="6.40428"
                           zFract="0.28822142"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37926"
                           xFract="0.75583649"
                           y3="6.29673"
                           yFract="0.74605806"
                           z3="6.23794"
                           zFract="0.28073537"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12144"
                           xFract="0.25135545"
                           y3="0.00202"
                           yFract="0.00023934"
                           z3="4.24729"
                           zFract="0.19114716"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14035"
                           xFract="0.25359597"
                           y3="4.20543"
                           yFract="0.4982737"
                           z3="4.2053"
                           zFract="0.18925743"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31145"
                           xFract="0.74780213"
                           y3="0.04609"
                           yFract="0.0054609"
                           z3="8.47687"
                           zFract="0.3814973"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09685"
                           xFract="0.24844194"
                           y3="2.1435"
                           yFract="0.25396919"
                           z3="6.3767"
                           zFract="0.2869802"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12418"
                           xFract="0.25168009"
                           y3="6.29793"
                           yFract="0.74620024"
                           z3="6.34006"
                           zFract="0.28533123"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09077"
                           xFract="0.24772156"
                           y3="-0.01993"
                           yFract="-0.00236137"
                           z3="8.44261"
                           zFract="0.37995545"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.29852"
                           xFract="0.74627014"
                           y3="4.14808"
                           yFract="0.49147867"
                           z3="8.54741"
                           zFract="0.38467192"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01241"
                           xFract="0.00147038"
                           y3="4.2534"
                           yFract="0.50395735"
                           z3="6.41484"
                           zFract="0.28869667"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01661"
                           xFract="-0.00196801"
                           y3="8.40941"
                           yFract="0.99637559"
                           z3="6.38582"
                           zFract="0.28739064"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04068"
                           xFract="0.24178673"
                           y3="4.25229"
                           yFract="0.50382583"
                           z3="8.65179"
                           zFract="0.38936949"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.10889"
                           xFract="0.01290166"
                           y3="6.27284"
                           yFract="0.74322749"
                           z3="8.65264"
                           zFract="0.38940774"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1925"
                           xFract="0.49674171"
                           y3="4.22531"
                           yFract="0.50062915"
                           z3="6.42577"
                           zFract="0.28918857"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34539"
                           xFract="0.75182346"
                           y3="4.19608"
                           yFract="0.49716588"
                           z3="4.29298"
                           zFract="0.19320342"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00573"
                           xFract="0.00067891"
                           y3="2.10718"
                           yFract="0.24966588"
                           z3="8.50849"
                           zFract="0.38292034"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02235"
                           xFract="0.0026481"
                           y3="6.33671"
                           yFract="0.75079502"
                           z3="4.17484"
                           zFract="0.18788659"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.13937"
                           xFract="0.49044668"
                           y3="2.11579"
                           yFract="0.25068602"
                           z3="8.55938"
                           zFract="0.38521062"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22982"
                           xFract="0.50116351"
                           y3="2.11628"
                           yFract="0.25074408"
                           z3="4.29171"
                           zFract="0.19314626"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.13865"
                           xFract="0.49036137"
                           y3="6.26731"
                           yFract="0.74257227"
                           z3="8.53858"
                           zFract="0.38427453"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="8.41813"
                           xFract="0.99740877"
                           y3="2.07526"
                           yFract="0.24588389"
                           z3="6.35346"
                           zFract="0.28593429"/>
                     <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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                           id="a45"
                           x3="2.25833"
                           xFract="0.26757464"
                           y3="-0.0079"
                           yFract="-0.00093602"
                           z3="6.35902"
                           zFract="0.28618452"/>
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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="8.3972"
                           xFract="0.99492891"
                           y3="0.06673"
                           yFract="0.0079064"
                           z3="4.3494"
                           zFract="0.19574257"/>
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                           id="a48"
                           x3="8.40437"
                           xFract="0.99577844"
                           y3="8.28077"
                           yFract="0.98113389"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.109">
                  <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="0.72443957"
                           y3="6.35207"
                           yFract="0.75261493"
                           z3="10.15867"
                           zFract="0.45718587"/>
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                           xFract="0.00025355"
                           y3="2.11482"
                           yFract="0.25057109"
                           z3="4.23277"
                           zFract="0.1904937"/>
                     <atom elementType="Ni"
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                           x3="6.32534"
                           xFract="0.74944787"
                           y3="0.01039"
                           yFract="0.00123104"
                           z3="4.26194"
                           zFract="0.19180648"/>
                     <atom elementType="Ni"
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                           x3="4.23434"
                           xFract="0.50169905"
                           y3="6.33573"
                           yFract="0.75067891"
                           z3="4.23962"
                           zFract="0.19080198"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22399"
                           xFract="0.50047275"
                           y3="-0.00492"
                           yFract="-0.00058294"
                           z3="6.41988"
                           zFract="0.28892349"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35061"
                           xFract="0.75244194"
                           y3="2.12677"
                           yFract="0.25198697"
                           z3="6.40407"
                           zFract="0.28821197"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37937"
                           xFract="0.75584953"
                           y3="6.29669"
                           yFract="0.74605332"
                           z3="6.23778"
                           zFract="0.28072817"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12148"
                           xFract="0.25136019"
                           y3="0.00204"
                           yFract="0.00024171"
                           z3="4.2472"
                           zFract="0.19114311"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14039"
                           xFract="0.25360071"
                           y3="4.20544"
                           yFract="0.49827488"
                           z3="4.20523"
                           zFract="0.18925428"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31174"
                           xFract="0.74783649"
                           y3="0.0462"
                           yFract="0.00547393"
                           z3="8.47647"
                           zFract="0.3814793"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09698"
                           xFract="0.24845735"
                           y3="2.14345"
                           yFract="0.25396327"
                           z3="6.37652"
                           zFract="0.2869721"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12432"
                           xFract="0.25169668"
                           y3="6.29802"
                           yFract="0.7462109"
                           z3="6.33991"
                           zFract="0.28532448"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09104"
                           xFract="0.24775355"
                           y3="-0.0198"
                           yFract="-0.00234597"
                           z3="8.44239"
                           zFract="0.37994554"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.29885"
                           xFract="0.74630924"
                           y3="4.14811"
                           yFract="0.49148223"
                           z3="8.54697"
                           zFract="0.38465212"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01252"
                           xFract="0.00148341"
                           y3="4.25341"
                           yFract="0.50395853"
                           z3="6.41469"
                           zFract="0.28868992"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0164"
                           xFract="-0.00194313"
                           y3="8.40951"
                           yFract="0.99638744"
                           z3="6.38558"
                           zFract="0.28737984"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04098"
                           xFract="0.24182227"
                           y3="4.25238"
                           yFract="0.50383649"
                           z3="8.65135"
                           zFract="0.38934968"/>
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                           id="a27"
                           x3="0.10932"
                           xFract="0.01295261"
                           y3="6.27291"
                           yFract="0.74323578"
                           z3="8.65221"
                           zFract="0.38938839"/>
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                           id="a28"
                           x3="4.19262"
                           xFract="0.49675592"
                           y3="4.22535"
                           yFract="0.50063389"
                           z3="6.4256"
                           zFract="0.28918092"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.34542"
                           xFract="0.75182701"
                           y3="4.19615"
                           yFract="0.49717417"
                           z3="4.29287"
                           zFract="0.19319847"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="0.00602"
                           xFract="0.00071327"
                           y3="2.10716"
                           yFract="0.24966351"
                           z3="8.50833"
                           zFract="0.38291314"/>
                     <atom elementType="Zn"
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                           x3="0.0224"
                           xFract="0.00265403"
                           y3="6.33672"
                           yFract="0.75079621"
                           z3="4.1748"
                           zFract="0.18788479"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49048104"
                           y3="2.1159"
                           yFract="0.25069905"
                           z3="8.55901"
                           zFract="0.38519397"/>
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                           xFract="0.5011718"
                           y3="2.11627"
                           yFract="0.25074289"
                           z3="4.29155"
                           zFract="0.19313906"/>
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                           xFract="0.4903981"
                           y3="6.26761"
                           yFract="0.74260782"
                           z3="8.53845"
                           zFract="0.38426868"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.9974218"
                           y3="2.07517"
                           yFract="0.24587322"
                           z3="6.3533"
                           zFract="0.28592709"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26761256"
                           y3="-0.00787"
                           yFract="-0.00093246"
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                           zFract="0.28617642"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99494313"
                           y3="0.06674"
                           yFract="0.00790758"
                           z3="4.34907"
                           zFract="0.19572772"/>
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                           xFract="0.99580806"
                           y3="8.28101"
                           yFract="0.98116232"
                           z3="8.46458"
                           zFract="0.38094419"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.11536"
                           xFract="0.72456872"
                           y3="6.3521"
                           yFract="0.75261848"
                           z3="10.1579"
                           zFract="0.45715122"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00218"
                           xFract="0.00025829"
                           y3="2.11486"
                           yFract="0.25057583"
                           z3="4.23271"
                           zFract="0.190491"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32538"
                           xFract="0.74945261"
                           y3="0.0104"
                           yFract="0.00123223"
                           z3="4.26186"
                           zFract="0.19180288"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23435"
                           xFract="0.50170024"
                           y3="6.33572"
                           yFract="0.75067773"
                           z3="4.23958"
                           zFract="0.19080018"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22382"
                           xFract="0.50045261"
                           y3="-0.00491"
                           yFract="-0.00058175"
                           z3="6.41974"
                           zFract="0.28891719"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35068"
                           xFract="0.75245024"
                           y3="2.12679"
                           yFract="0.25198934"
                           z3="6.40396"
                           zFract="0.28820702"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37943"
                           xFract="0.75585664"
                           y3="6.29667"
                           yFract="0.74605095"
                           z3="6.23769"
                           zFract="0.28072412"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1215"
                           xFract="0.25136256"
                           y3="0.00205"
                           yFract="0.00024289"
                           z3="4.24715"
                           zFract="0.19114086"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14041"
                           xFract="0.25360308"
                           y3="4.20544"
                           yFract="0.49827488"
                           z3="4.2052"
                           zFract="0.18925293"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31189"
                           xFract="0.74785427"
                           y3="0.04625"
                           yFract="0.00547986"
                           z3="8.47624"
                           zFract="0.38146895"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09706"
                           xFract="0.24846682"
                           y3="2.14343"
                           yFract="0.2539609"
                           z3="6.37643"
                           zFract="0.28696805"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1244"
                           xFract="0.25170616"
                           y3="6.29807"
                           yFract="0.74621682"
                           z3="6.33983"
                           zFract="0.28532088"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09118"
                           xFract="0.24777014"
                           y3="-0.01973"
                           yFract="-0.00233768"
                           z3="8.44226"
                           zFract="0.37993969"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.29904"
                           xFract="0.74633175"
                           y3="4.14812"
                           yFract="0.49148341"
                           z3="8.54673"
                           zFract="0.38464131"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01258"
                           xFract="0.00149052"
                           y3="4.25341"
                           yFract="0.50395853"
                           z3="6.4146"
                           zFract="0.28868587"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01628"
                           xFract="-0.00192891"
                           y3="8.40957"
                           yFract="0.99639455"
                           z3="6.38545"
                           zFract="0.28737399"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04115"
                           xFract="0.24184242"
                           y3="4.25243"
                           yFract="0.50384242"
                           z3="8.65111"
                           zFract="0.38933888"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.10955"
                           xFract="0.01297986"
                           y3="6.27295"
                           yFract="0.74324052"
                           z3="8.65198"
                           zFract="0.38937804"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19268"
                           xFract="0.49676303"
                           y3="4.22537"
                           yFract="0.50063626"
                           z3="6.42551"
                           zFract="0.28917687"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34544"
                           xFract="0.75182938"
                           y3="4.19618"
                           yFract="0.49717773"
                           z3="4.29282"
                           zFract="0.19319622"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00618"
                           xFract="0.00073223"
                           y3="2.10715"
                           yFract="0.24966232"
                           z3="8.50824"
                           zFract="0.38290909"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02243"
                           xFract="0.00265758"
                           y3="6.33673"
                           yFract="0.75079739"
                           z3="4.17477"
                           zFract="0.18788344"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.13982"
                           xFract="0.4905"
                           y3="2.11595"
                           yFract="0.25070498"
                           z3="8.55882"
                           zFract="0.38518542"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22993"
                           xFract="0.50117654"
                           y3="2.11626"
                           yFract="0.25074171"
                           z3="4.29146"
                           zFract="0.19313501"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.13912"
                           xFract="0.49041706"
                           y3="6.26777"
                           yFract="0.74262678"
                           z3="8.53839"
                           zFract="0.38426598"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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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                           x3="8.4183"
                           xFract="0.99742891"
                           y3="2.07513"
                           yFract="0.24586848"
                           z3="6.35322"
                           zFract="0.28592349"/>
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                           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="2.25883"
                           xFract="0.26763389"
                           y3="-0.00785"
                           yFract="-0.00093009"
                           z3="6.35875"
                           zFract="0.28617237"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99495024"
                           y3="0.06674"
                           yFract="0.00790758"
                           z3="4.34889"
                           zFract="0.19571962"/>
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                           xFract="0.99582346"
                           y3="8.28114"
                           yFract="0.98117773"
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                           yFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.112">
                  <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="0.72456398"
                           y3="6.3521"
                           yFract="0.75261848"
                           z3="10.15809"
                           zFract="0.45715977"/>
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                           x3="0.00219"
                           xFract="0.00025948"
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                           yFract="0.25057583"
                           z3="4.2327"
                           zFract="0.19049055"/>
                     <atom elementType="Ni"
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                           x3="6.3254"
                           xFract="0.74945498"
                           y3="0.01043"
                           yFract="0.00123578"
                           z3="4.26184"
                           zFract="0.19180198"/>
                     <atom elementType="Ni"
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                           x3="4.23432"
                           xFract="0.50169668"
                           y3="6.33571"
                           yFract="0.75067654"
                           z3="4.2396"
                           zFract="0.19080108"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22331"
                           xFract="0.50039218"
                           y3="-0.00492"
                           yFract="-0.00058294"
                           z3="6.41974"
                           zFract="0.28891719"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35065"
                           xFract="0.75244668"
                           y3="2.12682"
                           yFract="0.25199289"
                           z3="6.40397"
                           zFract="0.28820747"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37942"
                           xFract="0.75585545"
                           y3="6.29663"
                           yFract="0.74604621"
                           z3="6.2377"
                           zFract="0.28072457"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12149"
                           xFract="0.25136137"
                           y3="0.00206"
                           yFract="0.00024408"
                           z3="4.24718"
                           zFract="0.19114221"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14041"
                           xFract="0.25360308"
                           y3="4.20543"
                           yFract="0.4982737"
                           z3="4.20521"
                           zFract="0.18925338"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31191"
                           xFract="0.74785664"
                           y3="0.04625"
                           yFract="0.00547986"
                           z3="8.4763"
                           zFract="0.38147165"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09705"
                           xFract="0.24846564"
                           y3="2.14338"
                           yFract="0.25395498"
                           z3="6.37644"
                           zFract="0.2869685"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1244"
                           xFract="0.25170616"
                           y3="6.29811"
                           yFract="0.74622156"
                           z3="6.33982"
                           zFract="0.28532043"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09117"
                           xFract="0.24776896"
                           y3="-0.01972"
                           yFract="-0.00233649"
                           z3="8.44223"
                           zFract="0.37993834"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.29903"
                           xFract="0.74633057"
                           y3="4.14813"
                           yFract="0.4914846"
                           z3="8.54676"
                           zFract="0.38464266"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01255"
                           xFract="0.00148697"
                           y3="4.25341"
                           yFract="0.50395853"
                           z3="6.41461"
                           zFract="0.28868632"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01627"
                           xFract="-0.00192773"
                           y3="8.40958"
                           yFract="0.99639573"
                           z3="6.38545"
                           zFract="0.28737399"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04113"
                           xFract="0.24184005"
                           y3="4.25243"
                           yFract="0.50384242"
                           z3="8.6511"
                           zFract="0.38933843"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.10953"
                           xFract="0.01297749"
                           y3="6.27298"
                           yFract="0.74324408"
                           z3="8.65198"
                           zFract="0.38937804"/>
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                           id="a28"
                           x3="4.19265"
                           xFract="0.49675948"
                           y3="4.22536"
                           yFract="0.50063507"
                           z3="6.42552"
                           zFract="0.28917732"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.34543"
                           xFract="0.7518282"
                           y3="4.19619"
                           yFract="0.49717891"
                           z3="4.29283"
                           zFract="0.19319667"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="0.00621"
                           xFract="0.00073578"
                           y3="2.10714"
                           yFract="0.24966114"
                           z3="8.50825"
                           zFract="0.38290954"/>
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                           x3="0.02243"
                           xFract="0.00265758"
                           y3="6.33673"
                           yFract="0.75079739"
                           z3="4.17477"
                           zFract="0.18788344"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49049645"
                           y3="2.11596"
                           yFract="0.25070616"
                           z3="8.55881"
                           zFract="0.38518497"/>
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                           xFract="0.50117536"
                           y3="2.11624"
                           yFract="0.25073934"
                           z3="4.29147"
                           zFract="0.19313546"/>
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                           xFract="0.49041588"
                           y3="6.26776"
                           yFract="0.74262559"
                           z3="8.53839"
                           zFract="0.38426598"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99742417"
                           y3="2.07513"
                           yFract="0.24586848"
                           z3="6.35321"
                           zFract="0.28592304"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26765284"
                           y3="-0.00785"
                           yFract="-0.00093009"
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                           zFract="0.28617192"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99494787"
                           y3="0.06672"
                           yFract="0.00790521"
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                           zFract="0.19572052"/>
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                           xFract="0.99581517"
                           y3="8.28112"
                           yFract="0.98117536"
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                           zFract="0.38093969"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24777962"
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                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.11501"
                           xFract="0.72452725"
                           y3="6.35209"
                           yFract="0.7526173"
                           z3="10.15982"
                           zFract="0.45723762"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00227"
                           xFract="0.00026896"
                           y3="2.11485"
                           yFract="0.25057464"
                           z3="4.23258"
                           zFract="0.19048515"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32549"
                           xFract="0.74946564"
                           y3="0.01066"
                           yFract="0.00126303"
                           z3="4.26174"
                           zFract="0.19179748"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23404"
                           xFract="0.50166351"
                           y3="6.33564"
                           yFract="0.75066825"
                           z3="4.23969"
                           zFract="0.19080513"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21871"
                           xFract="0.49984716"
                           y3="-0.0050"
                           yFract="-0.00059242"
                           z3="6.41976"
                           zFract="0.28891809"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35044"
                           xFract="0.7524218"
                           y3="2.12708"
                           yFract="0.2520237"
                           z3="6.40413"
                           zFract="0.28821467"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37933"
                           xFract="0.75584479"
                           y3="6.29624"
                           yFract="0.7460"
                           z3="6.23781"
                           zFract="0.28072952"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12134"
                           xFract="0.2513436"
                           y3="0.00208"
                           yFract="0.00024645"
                           z3="4.24745"
                           zFract="0.19115437"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14042"
                           xFract="0.25360427"
                           y3="4.20539"
                           yFract="0.49826896"
                           z3="4.20533"
                           zFract="0.18925878"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3120"
                           xFract="0.7478673"
                           y3="0.04624"
                           yFract="0.00547867"
                           z3="8.47677"
                           zFract="0.3814928"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09701"
                           xFract="0.2484609"
                           y3="2.14289"
                           yFract="0.25389692"
                           z3="6.3766"
                           zFract="0.2869757"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12434"
                           xFract="0.25169905"
                           y3="6.29841"
                           yFract="0.74625711"
                           z3="6.3397"
                           zFract="0.28531503"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09101"
                           xFract="0.24775"
                           y3="-0.01957"
                           yFract="-0.00231872"
                           z3="8.44192"
                           zFract="0.37992439"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.29897"
                           xFract="0.74632346"
                           y3="4.14819"
                           yFract="0.49149171"
                           z3="8.54697"
                           zFract="0.38465212"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01229"
                           xFract="0.00145616"
                           y3="4.25342"
                           yFract="0.50395972"
                           z3="6.41466"
                           zFract="0.28868857"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01611"
                           xFract="-0.00190877"
                           y3="8.40965"
                           yFract="0.99640403"
                           z3="6.38548"
                           zFract="0.28737534"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04099"
                           xFract="0.24182346"
                           y3="4.2524"
                           yFract="0.50383886"
                           z3="8.65103"
                           zFract="0.38933528"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.10935"
                           xFract="0.01295616"
                           y3="6.27328"
                           yFract="0.74327962"
                           z3="8.6520"
                           zFract="0.38937894"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19241"
                           xFract="0.49673104"
                           y3="4.22534"
                           yFract="0.5006327"
                           z3="6.42566"
                           zFract="0.28918362"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34532"
                           xFract="0.75181517"
                           y3="4.19625"
                           yFract="0.49718602"
                           z3="4.29296"
                           zFract="0.19320252"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00645"
                           xFract="0.00076422"
                           y3="2.10703"
                           yFract="0.2496481"
                           z3="8.50836"
                           zFract="0.38291449"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02246"
                           xFract="0.00266114"
                           y3="6.33681"
                           yFract="0.75080687"
                           z3="4.17479"
                           zFract="0.18788434"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.13956"
                           xFract="0.49046919"
                           y3="2.11599"
                           yFract="0.25070972"
                           z3="8.55878"
                           zFract="0.38518362"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22988"
                           xFract="0.50117062"
                           y3="2.11614"
                           yFract="0.25072749"
                           z3="4.29157"
                           zFract="0.19313996"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.13894"
                           xFract="0.49039573"
                           y3="6.26765"
                           yFract="0.74261256"
                           z3="8.53841"
                           zFract="0.38426688"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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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                           x3="8.41792"
                           xFract="0.99738389"
                           y3="2.07513"
                           yFract="0.24586848"
                           z3="6.35316"
                           zFract="0.28592079"/>
                     <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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                           id="a45"
                           x3="2.26045"
                           xFract="0.26782583"
                           y3="-0.0078"
                           yFract="-0.00092417"
                           z3="6.35867"
                           zFract="0.28616877"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99492299"
                           y3="0.06656"
                           yFract="0.00788626"
                           z3="4.34909"
                           zFract="0.19572862"/>
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                           xFract="0.99573815"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.115">
                  <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="0.72453555"
                           y3="6.35209"
                           yFract="0.7526173"
                           z3="10.15945"
                           zFract="0.45722097"/>
                     <atom elementType="Ni"
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                           x3="0.00226"
                           xFract="0.00026777"
                           y3="2.11485"
                           yFract="0.25057464"
                           z3="4.23261"
                           zFract="0.1904865"/>
                     <atom elementType="Ni"
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                           x3="6.32547"
                           xFract="0.74946327"
                           y3="0.01061"
                           yFract="0.00125711"
                           z3="4.26176"
                           zFract="0.19179838"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2341"
                           xFract="0.50167062"
                           y3="6.33566"
                           yFract="0.75067062"
                           z3="4.23967"
                           zFract="0.19080423"/>
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                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21969"
                           xFract="0.49996327"
                           y3="-0.00499"
                           yFract="-0.00059123"
                           z3="6.41976"
                           zFract="0.28891809"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35048"
                           xFract="0.75242654"
                           y3="2.12703"
                           yFract="0.25201777"
                           z3="6.40409"
                           zFract="0.28821287"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.37935"
                           xFract="0.75584716"
                           y3="6.29633"
                           yFract="0.74601066"
                           z3="6.23778"
                           zFract="0.28072817"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12137"
                           xFract="0.25134716"
                           y3="0.00207"
                           yFract="0.00024526"
                           z3="4.2474"
                           zFract="0.19115212"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14042"
                           xFract="0.25360427"
                           y3="4.2054"
                           yFract="0.49827014"
                           z3="4.20531"
                           zFract="0.18925788"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31198"
                           xFract="0.74786493"
                           y3="0.04624"
                           yFract="0.00547867"
                           z3="8.47667"
                           zFract="0.3814883"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09702"
                           xFract="0.24846209"
                           y3="2.14299"
                           yFract="0.25390877"
                           z3="6.37657"
                           zFract="0.28697435"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12435"
                           xFract="0.25170024"
                           y3="6.29835"
                           yFract="0.74625"
                           z3="6.33973"
                           zFract="0.28531638"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09104"
                           xFract="0.24775355"
                           y3="-0.0196"
                           yFract="-0.00232227"
                           z3="8.44199"
                           zFract="0.37992754"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.29898"
                           xFract="0.74632464"
                           y3="4.14818"
                           yFract="0.49149052"
                           z3="8.54692"
                           zFract="0.38464986"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01234"
                           xFract="0.00146209"
                           y3="4.25342"
                           yFract="0.50395972"
                           z3="6.41465"
                           zFract="0.28868812"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01615"
                           xFract="-0.00191351"
                           y3="8.40963"
                           yFract="0.99640166"
                           z3="6.38547"
                           zFract="0.28737489"/>
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                           id="a26"
                           x3="2.04102"
                           xFract="0.24182701"
                           y3="4.2524"
                           yFract="0.50383886"
                           z3="8.65104"
                           zFract="0.38933573"/>
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                           id="a27"
                           x3="0.10939"
                           xFract="0.0129609"
                           y3="6.27322"
                           yFract="0.74327251"
                           z3="8.6520"
                           zFract="0.38937894"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19246"
                           xFract="0.49673697"
                           y3="4.22534"
                           yFract="0.5006327"
                           z3="6.42563"
                           zFract="0.28918227"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.34534"
                           xFract="0.75181754"
                           y3="4.19623"
                           yFract="0.49718365"
                           z3="4.29293"
                           zFract="0.19320117"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0064"
                           xFract="0.00075829"
                           y3="2.10705"
                           yFract="0.24965047"
                           z3="8.50834"
                           zFract="0.38291359"/>
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                           x3="0.02245"
                           xFract="0.00265995"
                           y3="6.33679"
                           yFract="0.7508045"
                           z3="4.17479"
                           zFract="0.18788434"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49047512"
                           y3="2.11598"
                           yFract="0.25070853"
                           z3="8.55879"
                           zFract="0.38518407"/>
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                           xFract="0.5011718"
                           y3="2.11617"
                           yFract="0.25073104"
                           z3="4.29155"
                           zFract="0.19313906"/>
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                           xFract="0.49040047"
                           y3="6.26767"
                           yFract="0.74261493"
                           z3="8.5384"
                           zFract="0.38426643"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99739218"
                           y3="2.07513"
                           yFract="0.24586848"
                           z3="6.35317"
                           zFract="0.28592124"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2677891"
                           y3="-0.00781"
                           yFract="-0.00092536"
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                           zFract="0.28616967"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99492773"
                           y3="0.06659"
                           yFract="0.00788981"
                           z3="4.34906"
                           zFract="0.19572727"/>
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                           xFract="0.99575474"
                           y3="8.2810"
                           yFract="0.98116114"
                           z3="8.46446"
                           zFract="0.38093879"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.09126"
                           yFract="0.24777962"
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                           zFract="0.19288614"/>
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                           yFract="0.24483175"
                           z3="8.5061"
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                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">0.001 0.001 0.005 0.001 -0.001 0.009 0.002 0.007 0.003 0.006 0.004 0.002 0.001 -0.001 -0.001 0.003 0.001 0.001 0.002 -0.000 -0.000 0.009 0.002 -0.003 -0.000 0.003 -0.003 -0.007 0.007 -0.001 0.001 -0.000 0.001 0.004 0.002 0.010 -0.002 -0.000 0.012 0.000 -0.001 0.005 0.009 0.006 0.006 0.002 0.012 -0.001 -0.002 0.009 -0.002 0.010 0.006 0.007 0.015 0.003 0.018 0.005 0.004 0.012 0.003 0.002 0.005 0.004 -0.001 0.001 0.002 -0.006 -0.001 0.008 -0.007 0.009 0.010 0.007 0.009 0.008 0.006 -0.003 0.004 0.012 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">-0.000 0.001 0.003 -0.000 -0.003 0.008 0.007 -0.002 0.004 0.021 0.003 0.002 0.001 -0.001 -0.001 0.003 0.002 0.002 0.005 -0.000 -0.001 0.009 -0.000 -0.003 -0.000 0.002 0.000 0.003 0.006 -0.001 0.004 0.001 0.003 0.010 0.006 0.011 -0.002 0.001 0.015 0.002 -0.000 0.123 0.081 0.094 0.057 0.042 0.150 -0.034 -0.051 0.108 -0.027 0.155 0.062 0.116 0.163 0.034 0.203 0.093 0.037 0.108 0.057 0.059 0.037 0.050 -0.051 -0.016 -0.002 -0.113 -0.027 0.101 -0.069 0.125 0.096 0.168 0.061 0.072 0.014 -0.080 0.051 0.162 -0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.459 1.164 1.503 1.370 1.276 1.240 0.828 1.517 1.438 1.485 0.001 0.000 -0.000 -0.000 0.001 0.001 0.001 0.002 0.000 -0.000 -0.193 -0.302 0.483 -0.066 -0.404 -0.257 -0.353 -0.442 0.169 -0.173 0.008 0.001 0.012 0.014 0.006 0.000 -0.001 0.018 0.001 0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.001 1.461 1.172 1.503 1.365 1.293 1.249 0.833 1.523 1.465 1.493 0.004 0.002 -0.002 -0.002 0.007 0.004 0.004 0.009 -0.000 -0.002 -0.175 -0.300 0.477 -0.066 -0.399 -0.259 -0.357 -0.430 0.167 -0.168 0.008 0.005 0.025 0.022 0.026 -0.004 0.000 0.044 0.002 0.003 0.127 0.090 0.101 0.063 0.044 0.162 -0.036 -0.053 0.118 -0.029 0.165 0.068 0.123 0.178 0.037 0.222 0.098 0.042 0.120 0.061 0.061 0.042 0.054 -0.052 -0.015 -0.001 -0.119 -0.028 0.109 -0.076 0.134 0.106 0.175 0.070 0.079 0.020 -0.082 0.055 0.175 -0.005</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.279</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.323</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.809</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.410</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.89025749</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.88815447</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.88920598</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6503</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1057221E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="6.11495"
                        xFract="0.72452014"
                        y3="6.35206"
                        yFract="0.75261374"
                        z3="10.15903"
                        zFract="0.45720207"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.00227"
                        xFract="0.00026896"
                        y3="2.11486"
                        yFract="0.25057583"
                        z3="4.23257"
                        zFract="0.1904847"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.32547"
                        xFract="0.74946327"
                        y3="0.01068"
                        yFract="0.0012654"
                        z3="4.26178"
                        zFract="0.19179928"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.23401"
                        xFract="0.50165995"
                        y3="6.33563"
                        yFract="0.75066706"
                        z3="4.23971"
                        zFract="0.19080603"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.21878"
                        xFract="0.49985545"
                        y3="-0.00502"
                        yFract="-0.00059479"
                        z3="6.41977"
                        zFract="0.28891854"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.35039"
                        xFract="0.75241588"
                        y3="2.12708"
                        yFract="0.2520237"
                        z3="6.40416"
                        zFract="0.28821602"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.37929"
                        xFract="0.75584005"
                        y3="6.29623"
                        yFract="0.74599882"
                        z3="6.23783"
                        zFract="0.28073042"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="2.12131"
                        xFract="0.25134005"
                        y3="0.00208"
                        yFract="0.00024645"
                        z3="4.24745"
                        zFract="0.19115437"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.14042"
                        xFract="0.25360427"
                        y3="4.20538"
                        yFract="0.49826777"
                        z3="4.20535"
                        zFract="0.18925968"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.31199"
                        xFract="0.74786611"
                        y3="0.04623"
                        yFract="0.00547749"
                        z3="8.47676"
                        zFract="0.38149235"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="2.09699"
                        xFract="0.24845853"
                        y3="2.14289"
                        yFract="0.25389692"
                        z3="6.3766"
                        zFract="0.2869757"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.12432"
                        xFract="0.25169668"
                        y3="6.29839"
                        yFract="0.74625474"
                        z3="6.33968"
                        zFract="0.28531413"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="2.09097"
                        xFract="0.24774526"
                        y3="-0.01956"
                        yFract="-0.00231754"
                        z3="8.44193"
                        zFract="0.37992484"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="6.29897"
                        xFract="0.74632346"
                        y3="4.14818"
                        yFract="0.49149052"
                        z3="8.54699"
                        zFract="0.38465302"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.01225"
                        xFract="0.00145142"
                        y3="4.25341"
                        yFract="0.50395853"
                        z3="6.41467"
                        zFract="0.28868902"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-0.01616"
                        xFract="-0.00191469"
                        y3="8.40965"
                        yFract="0.99640403"
                        z3="6.38549"
                        zFract="0.28737579"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.04096"
                        xFract="0.24181991"
                        y3="4.2524"
                        yFract="0.50383886"
                        z3="8.65101"
                        zFract="0.38933438"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="0.10932"
                        xFract="0.01295261"
                        y3="6.27331"
                        yFract="0.74328318"
                        z3="8.65201"
                        zFract="0.38937939"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.1924"
                        xFract="0.49672986"
                        y3="4.22533"
                        yFract="0.50063152"
                        z3="6.42568"
                        zFract="0.28918452"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.3453"
                        xFract="0.7518128"
                        y3="4.19626"
                        yFract="0.4971872"
                        z3="4.29297"
                        zFract="0.19320297"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="0.00643"
                        xFract="0.00076185"
                        y3="2.10703"
                        yFract="0.2496481"
                        z3="8.50838"
                        zFract="0.38291539"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="0.02245"
                        xFract="0.00265995"
                        y3="6.33682"
                        yFract="0.75080806"
                        z3="4.1748"
                        zFract="0.18788479"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="4.13955"
                        xFract="0.49046801"
                        y3="2.1160"
                        yFract="0.2507109"
                        z3="8.55878"
                        zFract="0.38518362"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.22988"
                        xFract="0.50117062"
                        y3="2.11613"
                        yFract="0.2507263"
                        z3="4.29157"
                        zFract="0.19313996"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="4.13892"
                        xFract="0.49039336"
                        y3="6.26763"
                        yFract="0.74261019"
                        z3="8.5384"
                        zFract="0.38426643"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        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="8.41792"
                        xFract="0.99738389"
                        y3="2.07514"
                        yFract="0.24586967"
                        z3="6.35316"
                        zFract="0.28592079"/>
                  <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="2.26041"
                        xFract="0.26782109"
                        y3="-0.00782"
                        yFract="-0.00092654"
                        z3="6.35869"
                        zFract="0.28616967"/>
                  <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="8.39715"
                        xFract="0.99492299"
                        y3="0.06654"
                        yFract="0.00788389"
                        z3="4.34911"
                        zFract="0.19572952"/>
                  <atom elementType="O"
                        id="a48"
                        x3="8.4040"
                        xFract="0.9957346"
                        y3="8.28095"
                        yFract="0.98115521"
                        z3="8.46448"
                        zFract="0.38093969"/>
                  <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="2.11461"
                        xFract="0.25054621"
                        y3="2.09124"
                        yFract="0.24777725"
                        z3="4.2859"
                        zFract="0.19288479"/>
                  <atom elementType="O"
                        id="a51"
                        x3="1.99265"
                        xFract="0.23609597"
                        y3="2.06651"
                        yFract="0.24484716"
                        z3="8.50622"
                        zFract="0.38281818"/>
                  <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="4.23238"
                        xFract="0.50146682"
                        y3="1.9626"
                        yFract="0.23253555"
                        z3="6.40473"
                        zFract="0.28824167"/>
                  <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="6.15247"
                        xFract="0.72896564"
                        y3="-0.04129"
                        yFract="-0.00489218"
                        z3="6.43756"
                        zFract="0.28971917"/>
                  <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="4.25772"
                        xFract="0.50446919"
                        y3="8.41885"
                        yFract="0.99749408"
                        z3="4.20545"
                        zFract="0.18926418"/>
                  <atom elementType="O"
                        id="a58"
                        x3="4.21162"
                        xFract="0.49900711"
                        y3="0.08354"
                        yFract="0.0098981"
                        z3="8.62756"
                        zFract="0.38827903"/>
                  <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="6.33597"
                        xFract="0.75070735"
                        y3="1.99816"
                        yFract="0.23674882"
                        z3="4.33303"
                        zFract="0.19500585"/>
                  <atom elementType="O"
                        id="a61"
                        x3="6.44446"
                        xFract="0.76356161"
                        y3="2.09988"
                        yFract="0.24880095"
                        z3="8.59526"
                        zFract="0.38682538"/>
                  <atom elementType="O"
                        id="a62"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a63"
                        x3="8.42255"
                        xFract="0.99793246"
                        y3="6.35787"
                        yFract="0.75330213"
                        z3="6.22327"
                        zFract="0.28007516"/>
                  <atom elementType="O"
                        id="a64"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a65"
                        x3="2.23196"
                        xFract="0.26445024"
                        y3="4.22103"
                        yFract="0.50012204"
                        z3="6.23486"
                        zFract="0.28059676"/>
                  <atom elementType="O"
                        id="a66"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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      </module>
   </module>
</module>
