<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
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               </parameter>
               <parameter dictRef="cc:programVersion">
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               </parameter>
               <parameter dictRef="cc:subversion">
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               <parameter dictRef="cc:rundate">
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               </parameter>
            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</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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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
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                     <bond atomRefs2="a39 a45" order="S"/>
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                     <bond atomRefs2="a40 a49" order="S"/>
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                     <bond atomRefs2="a41 a53" 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.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.32568"
                           xFract="0.74948815"
                           y3="2.24223"
                           yFract="0.26566706"
                           z3="9.42809"
                           zFract="0.42430648"/>
                     <atom elementType="Ni"
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                           x3="6.34081"
                           xFract="0.75128081"
                           y3="0.00016"
                           yFract="0.00001896"
                           z3="4.20771"
                           zFract="0.18936589"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.40782"
                           xFract="0.9961872"
                           y3="-0.00595"
                           yFract="-0.00070498"
                           z3="6.39082"
                           zFract="0.28761566"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3083"
                           xFract="0.74742891"
                           y3="4.30152"
                           yFract="0.50965877"
                           z3="8.50141"
                           zFract="0.38260171"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24084"
                           xFract="0.50246919"
                           y3="6.33126"
                           yFract="0.75014929"
                           z3="8.50663"
                           zFract="0.38283663"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20541"
                           xFract="0.49827133"
                           y3="6.32538"
                           yFract="0.74945261"
                           z3="4.20338"
                           zFract="0.18917102"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32621"
                           xFract="0.74955095"
                           y3="4.21954"
                           yFract="0.4999455"
                           z3="4.17239"
                           zFract="0.18777633"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09005"
                           xFract="0.24763626"
                           y3="4.22436"
                           yFract="0.50051659"
                           z3="4.21366"
                           zFract="0.18963366"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19332"
                           xFract="0.49683886"
                           y3="2.11705"
                           yFract="0.25083531"
                           z3="8.41294"
                           zFract="0.37862016"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.25348"
                           xFract="0.50396682"
                           y3="4.25099"
                           yFract="0.5036718"
                           z3="6.29655"
                           zFract="0.28337309"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.37915"
                           xFract="0.99279028"
                           y3="6.32366"
                           yFract="0.74924882"
                           z3="8.46812"
                           zFract="0.38110351"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25584"
                           xFract="0.50424645"
                           y3="8.41031"
                           yFract="0.99648223"
                           z3="6.32415"
                           zFract="0.28461521"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35251"
                           xFract="0.75266706"
                           y3="2.09791"
                           yFract="0.24856754"
                           z3="6.26218"
                           zFract="0.28182628"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12766"
                           xFract="0.25209242"
                           y3="8.41829"
                           yFract="0.99742773"
                           z3="8.47058"
                           zFract="0.38121422"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23638"
                           xFract="0.50194076"
                           y3="2.10859"
                           yFract="0.24983294"
                           z3="4.22248"
                           zFract="0.1900306"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42013"
                           xFract="0.99764573"
                           y3="2.11581"
                           yFract="0.25068839"
                           z3="4.1885"
                           zFract="0.18850135"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30051"
                           xFract="0.74650592"
                           y3="-0.05757"
                           yFract="-0.00682109"
                           z3="8.60014"
                           zFract="0.387045"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15359"
                           xFract="0.25516469"
                           y3="4.23759"
                           yFract="0.50208412"
                           z3="8.48362"
                           zFract="0.38180108"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11014"
                           xFract="0.25001659"
                           y3="6.33406"
                           yFract="0.75048104"
                           z3="6.38284"
                           zFract="0.28725653"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.40663"
                           xFract="0.99604621"
                           y3="4.21179"
                           yFract="0.49902725"
                           z3="6.37038"
                           zFract="0.28669577"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41202"
                           xFract="0.99668483"
                           y3="6.33483"
                           yFract="0.75057227"
                           z3="4.22493"
                           zFract="0.19014086"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31352"
                           xFract="0.74804739"
                           y3="6.34902"
                           yFract="0.75225355"
                           z3="6.37962"
                           zFract="0.28711161"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0509"
                           xFract="0.00603081"
                           y3="2.08503"
                           yFract="0.24704147"
                           z3="8.48805"
                           zFract="0.38200045"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.08469"
                           xFract="0.24700118"
                           y3="0.02124"
                           yFract="0.00251659"
                           z3="4.24115"
                           zFract="0.19087084"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10903"
                           xFract="0.24988507"
                           y3="2.1075"
                           yFract="0.24970379"
                           z3="6.37015"
                           zFract="0.28668542"/>
                     <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="8.42235"
                           xFract="0.99790877"
                           y3="2.06697"
                           yFract="0.24490166"
                           z3="6.34466"
                           zFract="0.28553825"/>
                     <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="2.13528"
                           xFract="0.25299526"
                           y3="0.00907"
                           yFract="0.00107464"
                           z3="6.42404"
                           zFract="0.28911071"/>
                     <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="8.4194"
                           xFract="0.99755924"
                           y3="8.40922"
                           yFract="0.99635308"
                           z3="4.33504"
                           zFract="0.19509631"/>
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                           x3="8.39704"
                           xFract="0.99490995"
                           y3="0.00549"
                           yFract="0.00065047"
                           z3="8.55782"
                           zFract="0.38514041"/>
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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="0.25306872"
                           y3="2.13764"
                           yFract="0.25327488"
                           z3="4.20119"
                           zFract="0.18907246"/>
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                           x3="2.13986"
                           xFract="0.25353791"
                           y3="2.14846"
                           yFract="0.25455687"
                           z3="8.59729"
                           zFract="0.38691674"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.26992"
                           xFract="0.50591469"
                           y3="2.10243"
                           yFract="0.24910308"
                           z3="6.3737"
                           zFract="0.28684518"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33014"
                           xFract="0.75001659"
                           y3="2.23877"
                           yFract="0.26525711"
                           z3="9.47908"
                           zFract="0.42660126"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34087"
                           xFract="0.75128791"
                           y3="-0.00002"
                           yFract="-0.00000237"
                           z3="4.2023"
                           zFract="0.18912241"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.40766"
                           xFract="0.99616825"
                           y3="-0.00625"
                           yFract="-0.00074052"
                           z3="6.38802"
                           zFract="0.28748965"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.30704"
                           xFract="0.74727962"
                           y3="4.32885"
                           yFract="0.51289692"
                           z3="8.51138"
                           zFract="0.38305041"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23842"
                           xFract="0.50218246"
                           y3="6.33234"
                           yFract="0.75027725"
                           z3="8.52331"
                           zFract="0.38358731"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20503"
                           xFract="0.4982263"
                           y3="6.32599"
                           yFract="0.74952488"
                           z3="4.20685"
                           zFract="0.18932718"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32447"
                           xFract="0.74934479"
                           y3="4.21951"
                           yFract="0.49994194"
                           z3="4.17184"
                           zFract="0.18775158"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09247"
                           xFract="0.24792299"
                           y3="4.22622"
                           yFract="0.50073697"
                           z3="4.21043"
                           zFract="0.1894883"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.15987"
                           xFract="0.49287559"
                           y3="2.11634"
                           yFract="0.25075118"
                           z3="8.39824"
                           zFract="0.3779586"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.25501"
                           xFract="0.5041481"
                           y3="4.25574"
                           yFract="0.5042346"
                           z3="6.29365"
                           zFract="0.28324257"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.38106"
                           xFract="0.99301659"
                           y3="6.32377"
                           yFract="0.74926185"
                           z3="8.46633"
                           zFract="0.38102295"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25564"
                           xFract="0.50422275"
                           y3="8.40563"
                           yFract="0.99592773"
                           z3="6.32007"
                           zFract="0.28443159"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35138"
                           xFract="0.75253318"
                           y3="2.0971"
                           yFract="0.24847156"
                           z3="6.23571"
                           zFract="0.28063501"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1293"
                           xFract="0.25228673"
                           y3="8.4134"
                           yFract="0.99684834"
                           z3="8.46895"
                           zFract="0.38114086"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2365"
                           xFract="0.50195498"
                           y3="2.10887"
                           yFract="0.24986611"
                           z3="4.21962"
                           zFract="0.18990189"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.41932"
                           xFract="0.99754976"
                           y3="2.1152"
                           yFract="0.25061611"
                           z3="4.18277"
                           zFract="0.18824347"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29953"
                           xFract="0.74638981"
                           y3="-0.08507"
                           yFract="-0.01007938"
                           z3="8.59912"
                           zFract="0.3869991"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15539"
                           xFract="0.25537796"
                           y3="4.24251"
                           yFract="0.50266706"
                           z3="8.48167"
                           zFract="0.38171332"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11202"
                           xFract="0.25023934"
                           y3="6.33434"
                           yFract="0.75051422"
                           z3="6.37917"
                           zFract="0.28709136"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.40535"
                           xFract="0.99589455"
                           y3="4.21433"
                           yFract="0.4993282"
                           z3="6.36446"
                           zFract="0.28642934"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41178"
                           xFract="0.9966564"
                           y3="6.3361"
                           yFract="0.75072275"
                           z3="4.22318"
                           zFract="0.19006211"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31162"
                           xFract="0.74782227"
                           y3="6.34801"
                           yFract="0.75213389"
                           z3="6.37447"
                           zFract="0.28687984"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.09105"
                           xFract="0.01078791"
                           y3="2.08277"
                           yFract="0.2467737"
                           z3="8.47346"
                           zFract="0.38134383"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.0844"
                           xFract="0.24696682"
                           y3="0.01956"
                           yFract="0.00231754"
                           z3="4.2374"
                           zFract="0.19070207"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10915"
                           xFract="0.24989929"
                           y3="2.10711"
                           yFract="0.24965758"
                           z3="6.36236"
                           zFract="0.28633483"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="8.41652"
                           xFract="0.99721801"
                           y3="2.07048"
                           yFract="0.24531754"
                           z3="6.35495"
                           zFract="0.28600135"/>
                     <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="2.13665"
                           xFract="0.25315758"
                           y3="0.01124"
                           yFract="0.00133175"
                           z3="6.42907"
                           zFract="0.28933708"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.41972"
                           xFract="0.99759716"
                           y3="8.41746"
                           yFract="0.99732938"
                           z3="4.33588"
                           zFract="0.19513411"/>
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                           xFract="0.99428199"
                           y3="0.01388"
                           yFract="0.00164455"
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                           zFract="0.38561206"/>
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                           y3="2.1100"
                           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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.6">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75001185"
                           y3="2.2388"
                           yFract="0.26526066"
                           z3="9.4787"
                           zFract="0.42658416"/>
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                           xFract="0.75128791"
                           y3="-0.00002"
                           yFract="-0.00000237"
                           z3="4.20235"
                           zFract="0.18912466"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.40766"
                           xFract="0.99616825"
                           y3="-0.00624"
                           yFract="-0.00073934"
                           z3="6.38805"
                           zFract="0.287491"/>
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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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                           x3="6.30705"
                           xFract="0.74728081"
                           y3="4.32857"
                           yFract="0.51286374"
                           z3="8.51129"
                           zFract="0.38304635"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23845"
                           xFract="0.50218602"
                           y3="6.33233"
                           yFract="0.75027607"
                           z3="8.52314"
                           zFract="0.38357966"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20503"
                           xFract="0.4982263"
                           y3="6.32598"
                           yFract="0.7495237"
                           z3="4.20681"
                           zFract="0.18932538"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32449"
                           xFract="0.74934716"
                           y3="4.21951"
                           yFract="0.49994194"
                           z3="4.17185"
                           zFract="0.18775203"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09244"
                           xFract="0.24791943"
                           y3="4.2262"
                           yFract="0.5007346"
                           z3="4.21046"
                           zFract="0.18948965"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.16018"
                           xFract="0.49291232"
                           y3="2.11635"
                           yFract="0.25075237"
                           z3="8.39838"
                           zFract="0.3779649"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2550"
                           xFract="0.50414692"
                           y3="4.25569"
                           yFract="0.50422867"
                           z3="6.29368"
                           zFract="0.28324392"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.38104"
                           xFract="0.99301422"
                           y3="6.32377"
                           yFract="0.74926185"
                           z3="8.46635"
                           zFract="0.38102385"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25565"
                           xFract="0.50422393"
                           y3="8.40568"
                           yFract="0.99593365"
                           z3="6.32011"
                           zFract="0.28443339"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3514"
                           xFract="0.75253555"
                           y3="2.09711"
                           yFract="0.24847275"
                           z3="6.23596"
                           zFract="0.28064626"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12929"
                           xFract="0.25228555"
                           y3="8.41345"
                           yFract="0.99685427"
                           z3="8.46897"
                           zFract="0.38114176"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.23649"
                           xFract="0.50195379"
                           y3="2.10887"
                           yFract="0.24986611"
                           z3="4.21964"
                           zFract="0.18990279"/>
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                           id="a23"
                           x3="8.41933"
                           xFract="0.99755095"
                           y3="2.11521"
                           yFract="0.2506173"
                           z3="4.18282"
                           zFract="0.18824572"/>
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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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.29954"
                           xFract="0.746391"
                           y3="-0.08481"
                           yFract="-0.01004858"
                           z3="8.59913"
                           zFract="0.38699955"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.15537"
                           xFract="0.25537559"
                           y3="4.24247"
                           yFract="0.50266232"
                           z3="8.48169"
                           zFract="0.38171422"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25023697"
                           y3="6.33434"
                           yFract="0.75051422"
                           z3="6.37921"
                           zFract="0.28709316"/>
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                           xFract="0.99589573"
                           y3="4.2143"
                           yFract="0.49932464"
                           z3="6.36452"
                           zFract="0.28643204"/>
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                           id="a36"
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                           xFract="0.9966564"
                           y3="6.33609"
                           yFract="0.75072156"
                           z3="4.22319"
                           zFract="0.19006256"/>
                     <atom elementType="Zn"
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                           x3="6.31163"
                           xFract="0.74782346"
                           y3="6.34803"
                           yFract="0.75213626"
                           z3="6.37452"
                           zFract="0.28688209"/>
                     <atom elementType="Zn"
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                           xFract="0.01074289"
                           y3="2.08279"
                           yFract="0.24677607"
                           z3="8.4736"
                           zFract="0.38135014"/>
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                           xFract="0.24696682"
                           y3="0.01957"
                           yFract="0.00231872"
                           z3="4.23744"
                           zFract="0.19070387"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.10915"
                           xFract="0.24989929"
                           y3="2.10712"
                           yFract="0.24965877"
                           z3="6.36242"
                           zFract="0.28633753"/>
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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="8.41657"
                           xFract="0.99722393"
                           y3="2.07045"
                           yFract="0.24531398"
                           z3="6.35486"
                           zFract="0.2859973"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a19 a60" order="S"/>
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                     <bond atomRefs2="a22 a50" order="S"/>
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                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
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                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33481"
                           xFract="0.75056991"
                           y3="2.23345"
                           yFract="0.26462678"
                           z3="9.50084"
                           zFract="0.42758056"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34627"
                           xFract="0.75192773"
                           y3="0.0004"
                           yFract="0.00004739"
                           z3="4.20247"
                           zFract="0.18913006"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.40414"
                           xFract="0.99575118"
                           y3="0.00079"
                           yFract="0.0000936"
                           z3="6.38796"
                           zFract="0.28748695"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.30726"
                           xFract="0.74730569"
                           y3="4.29134"
                           yFract="0.50845261"
                           z3="8.51603"
                           zFract="0.38325968"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23521"
                           xFract="0.50180213"
                           y3="6.33402"
                           yFract="0.7504763"
                           z3="8.52343"
                           zFract="0.38359271"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20419"
                           xFract="0.49812678"
                           y3="6.32663"
                           yFract="0.74960071"
                           z3="4.2023"
                           zFract="0.18912241"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32528"
                           xFract="0.74944076"
                           y3="4.21715"
                           yFract="0.49966232"
                           z3="4.1687"
                           zFract="0.18761026"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08677"
                           xFract="0.24724763"
                           y3="4.22396"
                           yFract="0.50046919"
                           z3="4.20961"
                           zFract="0.1894514"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.15757"
                           xFract="0.49260308"
                           y3="2.11629"
                           yFract="0.25074526"
                           z3="8.39323"
                           zFract="0.37773312"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.25641"
                           xFract="0.50431398"
                           y3="4.25361"
                           yFract="0.50398223"
                           z3="6.29844"
                           zFract="0.28345815"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.38884"
                           xFract="0.99393839"
                           y3="6.32462"
                           yFract="0.74936256"
                           z3="8.46756"
                           zFract="0.38107831"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25828"
                           xFract="0.50453555"
                           y3="8.40818"
                           yFract="0.99622986"
                           z3="6.32305"
                           zFract="0.28456571"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35447"
                           xFract="0.75289929"
                           y3="2.09455"
                           yFract="0.24816943"
                           z3="6.23717"
                           zFract="0.28070072"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.13039"
                           xFract="0.25241588"
                           y3="8.4041"
                           yFract="0.99574645"
                           z3="8.47235"
                           zFract="0.38129388"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23416"
                           xFract="0.50167773"
                           y3="2.10869"
                           yFract="0.24984479"
                           z3="4.22121"
                           zFract="0.18997345"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42201"
                           xFract="0.99786848"
                           y3="2.11381"
                           yFract="0.25045142"
                           z3="4.18029"
                           zFract="0.18813186"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29898"
                           xFract="0.74632464"
                           y3="-0.09845"
                           yFract="-0.01166469"
                           z3="8.59848"
                           zFract="0.3869703"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15736"
                           xFract="0.25561137"
                           y3="4.25251"
                           yFract="0.5038519"
                           z3="8.48146"
                           zFract="0.38170387"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11246"
                           xFract="0.25029147"
                           y3="6.33457"
                           yFract="0.75054147"
                           z3="6.37864"
                           zFract="0.28706751"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.40354"
                           xFract="0.99568009"
                           y3="4.21204"
                           yFract="0.49905687"
                           z3="6.36491"
                           zFract="0.28644959"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41184"
                           xFract="0.99666351"
                           y3="6.33959"
                           yFract="0.75113626"
                           z3="4.21947"
                           zFract="0.18989514"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31084"
                           xFract="0.74772986"
                           y3="6.35036"
                           yFract="0.75241232"
                           z3="6.36982"
                           zFract="0.28667057"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.10175"
                           xFract="0.01205569"
                           y3="2.08436"
                           yFract="0.24696209"
                           z3="8.45993"
                           zFract="0.38073492"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.08022"
                           xFract="0.24647156"
                           y3="0.01892"
                           yFract="0.00224171"
                           z3="4.23406"
                           zFract="0.19055176"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10716"
                           xFract="0.24966351"
                           y3="2.10665"
                           yFract="0.24960308"
                           z3="6.3475"
                           zFract="0.28566607"/>
                     <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="8.41565"
                           xFract="0.99711493"
                           y3="2.07441"
                           yFract="0.24578318"
                           z3="6.36944"
                           zFract="0.28665347"/>
                     <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="2.1376"
                           xFract="0.25327014"
                           y3="0.01345"
                           yFract="0.0015936"
                           z3="6.43095"
                           zFract="0.28942169"/>
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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="8.42106"
                           xFract="0.99775592"
                           y3="8.40866"
                           yFract="0.99628673"
                           z3="4.33822"
                           zFract="0.19523942"/>
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                           xFract="0.99406754"
                           y3="0.0120"
                           yFract="0.0014218"
                           z3="8.57832"
                           zFract="0.38606301"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25338981"
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                           yFract="0.25458886"
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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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                           yFract="0.27051777"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00019076"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.25449408"
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                           yFract="0.49854621"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.9">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.5000"
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                           yFract="0.75073578"
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                           yFract="0.74970024"
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                           y3="4.21408"
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                           zFract="0.18742574"/>
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                           y3="4.22105"
                           yFract="0.50012441"
                           z3="4.20851"
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                           y3="0.0000"
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                           y3="6.32572"
                           yFract="0.74949289"
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                           y3="8.41143"
                           yFract="0.99661493"
                           z3="6.32688"
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                           yFract="0.2477737"
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                           y3="8.39193"
                           yFract="0.9943045"
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                           z3="0.0000"
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                           yFract="0.24981635"
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                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="4.26558"
                           yFract="0.50540047"
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                           zFract="0.38169082"/>
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                     <bond atomRefs2="a39 a45" order="S"/>
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                     <bond atomRefs2="a40 a56" 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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                           id="a1"
                           x3="6.34079"
                           xFract="0.75127844"
                           y3="2.22471"
                           yFract="0.26359123"
                           z3="9.5135"
                           zFract="0.42815032"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.35227"
                           xFract="0.75263863"
                           y3="0.00046"
                           yFract="0.0000545"
                           z3="4.20195"
                           zFract="0.18910666"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.40061"
                           xFract="0.99533294"
                           y3="0.00585"
                           yFract="0.00069313"
                           z3="6.38993"
                           zFract="0.28757561"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.30689"
                           xFract="0.74726185"
                           y3="4.27131"
                           yFract="0.50607938"
                           z3="8.52173"
                           zFract="0.3835162"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2331"
                           xFract="0.50155213"
                           y3="6.3354"
                           yFract="0.75063981"
                           z3="8.52033"
                           zFract="0.3834532"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20337"
                           xFract="0.49802962"
                           y3="6.32688"
                           yFract="0.74963033"
                           z3="4.19635"
                           zFract="0.18885464"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32652"
                           xFract="0.74958768"
                           y3="4.21527"
                           yFract="0.49943957"
                           z3="4.16508"
                           zFract="0.18744734"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07981"
                           xFract="0.24642299"
                           y3="4.22246"
                           yFract="0.50029147"
                           z3="4.20905"
                           zFract="0.18942619"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.15421"
                           xFract="0.49220498"
                           y3="2.11633"
                           yFract="0.25075"
                           z3="8.38847"
                           zFract="0.3775189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.25823"
                           xFract="0.50452962"
                           y3="4.25143"
                           yFract="0.50372393"
                           z3="6.30391"
                           zFract="0.28370432"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39502"
                           xFract="0.99467062"
                           y3="6.32497"
                           yFract="0.74940403"
                           z3="8.46935"
                           zFract="0.38115887"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26069"
                           xFract="0.50482109"
                           y3="8.41095"
                           yFract="0.99655806"
                           z3="6.32661"
                           zFract="0.28472592"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35798"
                           xFract="0.75331517"
                           y3="2.09172"
                           yFract="0.24783412"
                           z3="6.23778"
                           zFract="0.28072817"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.13103"
                           xFract="0.25249171"
                           y3="8.39431"
                           yFract="0.99458649"
                           z3="8.47743"
                           zFract="0.3815225"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23173"
                           xFract="0.50138981"
                           y3="2.1085"
                           yFract="0.24982227"
                           z3="4.22282"
                           zFract="0.1900459"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42466"
                           xFract="0.99818246"
                           y3="2.11243"
                           yFract="0.25028791"
                           z3="4.1769"
                           zFract="0.1879793"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29839"
                           xFract="0.74625474"
                           y3="-0.11476"
                           yFract="-0.01359716"
                           z3="8.59914"
                           zFract="0.3870"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15975"
                           xFract="0.25589455"
                           y3="4.26246"
                           yFract="0.50503081"
                           z3="8.48168"
                           zFract="0.38171377"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11224"
                           xFract="0.2502654"
                           y3="6.33518"
                           yFract="0.75061374"
                           z3="6.37655"
                           zFract="0.28697345"/>
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                           id="a35"
                           x3="8.40078"
                           xFract="0.99535308"
                           y3="4.21107"
                           yFract="0.49894194"
                           z3="6.36607"
                           zFract="0.2865018"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41221"
                           xFract="0.99670735"
                           y3="6.34297"
                           yFract="0.75153673"
                           z3="4.21561"
                           zFract="0.18972142"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31124"
                           xFract="0.74777725"
                           y3="6.35178"
                           yFract="0.75258057"
                           z3="6.36632"
                           zFract="0.28651305"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.11542"
                           xFract="0.01367536"
                           y3="2.08598"
                           yFract="0.24715403"
                           z3="8.44613"
                           zFract="0.38011386"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07552"
                           xFract="0.24591469"
                           y3="0.01711"
                           yFract="0.00202725"
                           z3="4.23021"
                           zFract="0.19037849"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10509"
                           xFract="0.24941825"
                           y3="2.10577"
                           yFract="0.24949882"
                           z3="6.32992"
                           zFract="0.28487489"/>
                     <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="8.41314"
                           xFract="0.99681754"
                           y3="2.07948"
                           yFract="0.24638389"
                           z3="6.38571"
                           zFract="0.28738569"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25333294"
                           y3="0.01625"
                           yFract="0.00192536"
                           z3="6.4332"
                           zFract="0.28952295"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.42287"
                           xFract="0.99797038"
                           y3="8.39848"
                           yFract="0.99508057"
                           z3="4.34223"
                           zFract="0.19541989"/>
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                           xFract="0.9938981"
                           y3="0.00989"
                           yFract="0.0011718"
                           z3="8.59036"
                           zFract="0.38660486"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25347156"
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                           yFract="0.25472038"
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                           zFract="0.38761566"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.24926896"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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>
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                           id="a1"
                           x3="6.34528"
                           xFract="0.75181043"
                           y3="2.21716"
                           yFract="0.26269668"
                           z3="9.52756"
                           zFract="0.42878308"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.35455"
                           xFract="0.75290877"
                           y3="0.00012"
                           yFract="0.00001422"
                           z3="4.20102"
                           zFract="0.18906481"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39967"
                           xFract="0.99522156"
                           y3="0.0053"
                           yFract="0.00062796"
                           z3="6.3926"
                           zFract="0.28769577"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.30612"
                           xFract="0.74717062"
                           y3="4.28026"
                           yFract="0.50713981"
                           z3="8.52504"
                           zFract="0.38366517"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23341"
                           xFract="0.50158886"
                           y3="6.3356"
                           yFract="0.75066351"
                           z3="8.51593"
                           zFract="0.38325518"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2032"
                           xFract="0.49800948"
                           y3="6.32663"
                           yFract="0.74960071"
                           z3="4.19337"
                           zFract="0.18872052"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32728"
                           xFract="0.74967773"
                           y3="4.21512"
                           yFract="0.4994218"
                           z3="4.16354"
                           zFract="0.18737804"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07663"
                           xFract="0.24604621"
                           y3="4.22288"
                           yFract="0.50034123"
                           z3="4.20917"
                           zFract="0.18943159"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.15264"
                           xFract="0.49201896"
                           y3="2.11653"
                           yFract="0.2507737"
                           z3="8.38758"
                           zFract="0.37747885"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.25911"
                           xFract="0.50463389"
                           y3="4.2508"
                           yFract="0.50364929"
                           z3="6.30604"
                           zFract="0.28380018"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39547"
                           xFract="0.99472393"
                           y3="6.32459"
                           yFract="0.749359"
                           z3="8.47056"
                           zFract="0.38121332"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26111"
                           xFract="0.50487085"
                           y3="8.41192"
                           yFract="0.99667299"
                           z3="6.32814"
                           zFract="0.28479478"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35942"
                           xFract="0.75348578"
                           y3="2.09075"
                           yFract="0.24771919"
                           z3="6.23714"
                           zFract="0.28069937"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.13073"
                           xFract="0.25245616"
                           y3="8.39112"
                           yFract="0.99420853"
                           z3="8.48061"
                           zFract="0.38166562"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23104"
                           xFract="0.50130806"
                           y3="2.10847"
                           yFract="0.24981872"
                           z3="4.22315"
                           zFract="0.19006076"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42527"
                           xFract="0.99825474"
                           y3="2.11205"
                           yFract="0.25024289"
                           z3="4.17505"
                           zFract="0.18789604"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29815"
                           xFract="0.7462263"
                           y3="-0.12213"
                           yFract="-0.01447038"
                           z3="8.60079"
                           zFract="0.38707426"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="2.16086"
                           xFract="0.25602607"
                           y3="4.26525"
                           yFract="0.50536137"
                           z3="8.48224"
                           zFract="0.38173897"/>
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                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11151"
                           xFract="0.25017891"
                           y3="6.33575"
                           yFract="0.75068128"
                           z3="6.37438"
                           zFract="0.28687579"/>
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                           id="a35"
                           x3="8.39903"
                           xFract="0.99514573"
                           y3="4.21211"
                           yFract="0.49906517"
                           z3="6.36713"
                           zFract="0.2865495"/>
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                           xFract="0.99675118"
                           y3="6.34376"
                           yFract="0.75163033"
                           z3="4.21432"
                           zFract="0.18966337"/>
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                           id="a37"
                           x3="6.31256"
                           xFract="0.74793365"
                           y3="6.35133"
                           yFract="0.75252725"
                           z3="6.36615"
                           zFract="0.2865054"/>
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                           xFract="0.01445379"
                           y3="2.08658"
                           yFract="0.24722512"
                           z3="8.44241"
                           zFract="0.37994644"/>
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                           xFract="0.24569668"
                           y3="0.01537"
                           yFract="0.00182109"
                           z3="4.22862"
                           zFract="0.19030693"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24933294"
                           y3="2.10506"
                           yFract="0.24941469"
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                           zFract="0.2845234"/>
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                           xFract="0.0000"
                           y3="2.1100"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="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.14">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="6.35759"
                           xFract="0.75326896"
                           y3="2.19656"
                           yFract="0.26025592"
                           z3="9.56975"
                           zFract="0.43068182"/>
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                           x3="6.36033"
                           xFract="0.7535936"
                           y3="-0.00084"
                           yFract="-0.00009953"
                           z3="4.19846"
                           zFract="0.18894959"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39739"
                           xFract="0.99495142"
                           y3="0.00328"
                           yFract="0.00038863"
                           z3="6.3999"
                           zFract="0.2880243"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.30396"
                           xFract="0.74691469"
                           y3="4.30665"
                           yFract="0.51026659"
                           z3="8.5339"
                           zFract="0.38406391"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23442"
                           xFract="0.50170853"
                           y3="6.33606"
                           yFract="0.75071801"
                           z3="8.50392"
                           zFract="0.38271467"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2028"
                           xFract="0.49796209"
                           y3="6.32593"
                           yFract="0.74951777"
                           z3="4.18564"
                           zFract="0.18837264"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3293"
                           xFract="0.74991706"
                           y3="4.21487"
                           yFract="0.49939218"
                           z3="4.15959"
                           zFract="0.18720027"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.06844"
                           xFract="0.24507583"
                           y3="4.22419"
                           yFract="0.50049645"
                           z3="4.20956"
                           zFract="0.18944914"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.1486"
                           xFract="0.49154028"
                           y3="2.11711"
                           yFract="0.25084242"
                           z3="8.38555"
                           zFract="0.37738749"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26139"
                           xFract="0.50490403"
                           y3="4.24929"
                           yFract="0.50347038"
                           z3="6.31144"
                           zFract="0.2840432"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39621"
                           xFract="0.99481161"
                           y3="6.32348"
                           yFract="0.74922749"
                           z3="8.47378"
                           zFract="0.38135824"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26205"
                           xFract="0.50498223"
                           y3="8.41434"
                           yFract="0.99695972"
                           z3="6.33204"
                           zFract="0.2849703"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36312"
                           xFract="0.75392417"
                           y3="2.08832"
                           yFract="0.24743128"
                           z3="6.23525"
                           zFract="0.28061431"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1298"
                           xFract="0.25234597"
                           y3="8.38311"
                           yFract="0.99325948"
                           z3="8.48905"
                           zFract="0.38204545"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22934"
                           xFract="0.50110664"
                           y3="2.1084"
                           yFract="0.24981043"
                           z3="4.22388"
                           zFract="0.19009361"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42671"
                           xFract="0.99842536"
                           y3="2.11113"
                           yFract="0.25013389"
                           z3="4.17019"
                           zFract="0.18767732"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29753"
                           xFract="0.74615284"
                           y3="-0.14121"
                           yFract="-0.01673104"
                           z3="8.60538"
                           zFract="0.38728083"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16376"
                           xFract="0.25636967"
                           y3="4.27213"
                           yFract="0.50617654"
                           z3="8.48378"
                           zFract="0.38180828"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a34"
                           x3="2.10947"
                           xFract="0.2499372"
                           y3="6.33728"
                           yFract="0.75086256"
                           z3="6.3685"
                           zFract="0.28661116"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.39439"
                           xFract="0.99459597"
                           y3="4.21515"
                           yFract="0.49942536"
                           z3="6.36999"
                           zFract="0.28667822"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41356"
                           xFract="0.9968673"
                           y3="6.34565"
                           yFract="0.75185427"
                           z3="4.21108"
                           zFract="0.18951755"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31621"
                           xFract="0.74836611"
                           y3="6.34993"
                           yFract="0.75236137"
                           z3="6.36592"
                           zFract="0.28649505"/>
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                           xFract="0.01648223"
                           y3="2.08813"
                           yFract="0.24740877"
                           z3="8.43341"
                           zFract="0.3795414"/>
                     <atom elementType="Zn"
                           id="a39"
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                           xFract="0.245141"
                           y3="0.01066"
                           yFract="0.00126303"
                           z3="4.22452"
                           zFract="0.19012241"/>
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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="2.10254"
                           xFract="0.24911611"
                           y3="2.10316"
                           yFract="0.24918957"
                           z3="6.30192"
                           zFract="0.28361476"/>
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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="0.99569313"
                           y3="2.08839"
                           yFract="0.24743957"
                           z3="6.40831"
                           zFract="0.28840279"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25318483"
                           y3="0.02147"
                           yFract="0.00254384"
                           z3="6.43713"
                           zFract="0.28969982"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.42672"
                           xFract="0.99842654"
                           y3="8.38386"
                           yFract="0.99334834"
                           z3="4.35355"
                           zFract="0.19592934"/>
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                           x3="8.38843"
                           xFract="0.99388981"
                           y3="0.00638"
                           yFract="0.00075592"
                           z3="8.60997"
                           zFract="0.3874874"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25467299"
                           y3="2.14007"
                           yFract="0.2535628"
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                           xFract="0.25507701"
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                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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="6.37129"
                           xFract="0.75489218"
                           y3="2.17224"
                           yFract="0.25737441"
                           z3="9.60058"
                           zFract="0.43206931"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36098"
                           xFract="0.75367062"
                           y3="-0.00329"
                           yFract="-0.00038981"
                           z3="4.19321"
                           zFract="0.18871332"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39876"
                           xFract="0.99511374"
                           y3="-0.00569"
                           yFract="-0.00067417"
                           z3="6.41271"
                           zFract="0.28860081"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.2973"
                           xFract="0.74612559"
                           y3="4.30724"
                           yFract="0.51033649"
                           z3="8.55563"
                           zFract="0.38504185"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23354"
                           xFract="0.50160427"
                           y3="6.33834"
                           yFract="0.75098815"
                           z3="8.48756"
                           zFract="0.3819784"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20483"
                           xFract="0.49820261"
                           y3="6.32538"
                           yFract="0.74945261"
                           z3="4.18476"
                           zFract="0.18833303"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32959"
                           xFract="0.74995142"
                           y3="4.2154"
                           yFract="0.49945498"
                           z3="4.15696"
                           zFract="0.18708191"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.06784"
                           xFract="0.24500474"
                           y3="4.22964"
                           yFract="0.50114218"
                           z3="4.21161"
                           zFract="0.1895414"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.15464"
                           xFract="0.49225592"
                           y3="2.11991"
                           yFract="0.25117417"
                           z3="8.39125"
                           zFract="0.37764401"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26216"
                           xFract="0.50499526"
                           y3="4.25051"
                           yFract="0.50361493"
                           z3="6.30986"
                           zFract="0.2839721"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39635"
                           xFract="0.9948282"
                           y3="6.32075"
                           yFract="0.74890403"
                           z3="8.48071"
                           zFract="0.38167012"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25971"
                           xFract="0.50470498"
                           y3="8.41372"
                           yFract="0.99688626"
                           z3="6.33225"
                           zFract="0.28497975"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3633"
                           xFract="0.7539455"
                           y3="2.09034"
                           yFract="0.24767062"
                           z3="6.22958"
                           zFract="0.28035914"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12726"
                           xFract="0.25204502"
                           y3="8.3846"
                           yFract="0.99343602"
                           z3="8.49773"
                           zFract="0.38243609"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23131"
                           xFract="0.50134005"
                           y3="2.10914"
                           yFract="0.2498981"
                           z3="4.22034"
                           zFract="0.18993429"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42326"
                           xFract="0.99801659"
                           y3="2.11109"
                           yFract="0.25012915"
                           z3="4.16658"
                           zFract="0.18751485"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29572"
                           xFract="0.74593839"
                           y3="-0.14697"
                           yFract="-0.01741351"
                           z3="8.61622"
                           zFract="0.38776868"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16603"
                           xFract="0.25663863"
                           y3="4.27148"
                           yFract="0.50609953"
                           z3="8.48742"
                           zFract="0.3819721"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10667"
                           xFract="0.24960545"
                           y3="6.3391"
                           yFract="0.7510782"
                           z3="6.36139"
                           zFract="0.28629118"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.38924"
                           xFract="0.99398578"
                           y3="4.22076"
                           yFract="0.50009005"
                           z3="6.37485"
                           zFract="0.28689694"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41351"
                           xFract="0.99686137"
                           y3="6.34337"
                           yFract="0.75158412"
                           z3="4.21025"
                           zFract="0.1894802"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3216"
                           xFract="0.74900474"
                           y3="6.34644"
                           yFract="0.75194787"
                           z3="6.36211"
                           zFract="0.28632358"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.14495"
                           xFract="0.01717417"
                           y3="2.09115"
                           yFract="0.24776659"
                           z3="8.4468"
                           zFract="0.38014401"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.06915"
                           xFract="0.24515995"
                           y3="0.00419"
                           yFract="0.00049645"
                           z3="4.22233"
                           zFract="0.19002385"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10077"
                           xFract="0.2489064"
                           y3="2.10069"
                           yFract="0.24889692"
                           z3="6.29283"
                           zFract="0.28320567"/>
                     <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="8.39513"
                           xFract="0.99468365"
                           y3="2.09064"
                           yFract="0.24770616"
                           z3="6.40713"
                           zFract="0.28834968"/>
                     <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="2.13296"
                           xFract="0.25272038"
                           y3="0.02452"
                           yFract="0.00290521"
                           z3="6.44188"
                           zFract="0.28991359"/>
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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="8.42909"
                           xFract="0.99870735"
                           y3="8.38599"
                           yFract="0.99360071"
                           z3="4.36667"
                           zFract="0.1965198"/>
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                           id="a48"
                           x3="8.38834"
                           xFract="0.99387915"
                           y3="0.00335"
                           yFract="0.00039692"
                           z3="8.61946"
                           zFract="0.38791449"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25450355"
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                           yFract="0.25353199"
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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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
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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="0.7573282"
                           y3="2.13576"
                           yFract="0.25305213"
                           z3="9.64682"
                           zFract="0.43415032"/>
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                           xFract="0.75378555"
                           y3="-0.00697"
                           yFract="-0.00082583"
                           z3="4.18534"
                           zFract="0.18835914"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="8.40081"
                           xFract="0.99535664"
                           y3="-0.01914"
                           yFract="-0.00226777"
                           z3="6.43193"
                           zFract="0.2894658"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a6"
                           x3="6.28731"
                           xFract="0.74494194"
                           y3="4.30813"
                           yFract="0.51044194"
                           z3="8.58823"
                           zFract="0.386509"/>
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                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23222"
                           xFract="0.50144787"
                           y3="6.34176"
                           yFract="0.75139336"
                           z3="8.46303"
                           zFract="0.38087444"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20787"
                           xFract="0.4985628"
                           y3="6.32456"
                           yFract="0.74935545"
                           z3="4.18344"
                           zFract="0.18827363"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33004"
                           xFract="0.75000474"
                           y3="4.2162"
                           yFract="0.49954976"
                           z3="4.15302"
                           zFract="0.18690459"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.06694"
                           xFract="0.2448981"
                           y3="4.23781"
                           yFract="0.50211019"
                           z3="4.21467"
                           zFract="0.18967912"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.1637"
                           xFract="0.49332938"
                           y3="2.12412"
                           yFract="0.25167299"
                           z3="8.3998"
                           zFract="0.3780288"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26332"
                           xFract="0.5051327"
                           y3="4.25234"
                           yFract="0.50383175"
                           z3="6.30749"
                           zFract="0.28386544"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39655"
                           xFract="0.9948519"
                           y3="6.31666"
                           yFract="0.74841943"
                           z3="8.49111"
                           zFract="0.38213816"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25621"
                           xFract="0.50429028"
                           y3="8.4128"
                           yFract="0.99677725"
                           z3="6.33257"
                           zFract="0.28499415"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36357"
                           xFract="0.75397749"
                           y3="2.09337"
                           yFract="0.24802962"
                           z3="6.22107"
                           zFract="0.27997615"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12344"
                           xFract="0.25159242"
                           y3="8.38683"
                           yFract="0.99370024"
                           z3="8.51077"
                           zFract="0.38302295"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23426"
                           xFract="0.50168957"
                           y3="2.11025"
                           yFract="0.25002962"
                           z3="4.21504"
                           zFract="0.18969577"/>
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                           id="a23"
                           x3="8.41807"
                           xFract="0.99740166"
                           y3="2.11103"
                           yFract="0.25012204"
                           z3="4.16116"
                           zFract="0.18727093"/>
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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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.2930"
                           xFract="0.74561611"
                           y3="-0.15561"
                           yFract="-0.0184372"
                           z3="8.63248"
                           zFract="0.38850045"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="2.16943"
                           xFract="0.25704147"
                           y3="4.27051"
                           yFract="0.5059846"
                           z3="8.49289"
                           zFract="0.38221827"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10248"
                           xFract="0.249109"
                           y3="6.34183"
                           yFract="0.75140166"
                           z3="6.35074"
                           zFract="0.28581188"/>
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                           x3="8.3815"
                           xFract="0.99306872"
                           y3="4.22918"
                           yFract="0.50108768"
                           z3="6.38213"
                           zFract="0.28722457"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41344"
                           xFract="0.99685308"
                           y3="6.33995"
                           yFract="0.75117891"
                           z3="4.20901"
                           zFract="0.18942439"/>
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                           xFract="0.74996327"
                           y3="6.3412"
                           yFract="0.75132701"
                           z3="6.3564"
                           zFract="0.28606661"/>
                     <atom elementType="Zn"
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                           xFract="0.01821327"
                           y3="2.09569"
                           yFract="0.2483045"
                           z3="8.46688"
                           zFract="0.3810477"/>
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                           x3="2.0694"
                           xFract="0.24518957"
                           y3="-0.00552"
                           yFract="-0.00065403"
                           z3="4.21904"
                           zFract="0.18987579"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24859242"
                           y3="2.09699"
                           yFract="0.24845853"
                           z3="6.27919"
                           zFract="0.28259181"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.38233"
                           xFract="0.99316706"
                           y3="2.09403"
                           yFract="0.24810782"
                           z3="6.40537"
                           zFract="0.28827048"/>
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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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                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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="6.38228"
                           xFract="0.75619431"
                           y3="2.15297"
                           yFract="0.25509123"
                           z3="9.62779"
                           zFract="0.43329388"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36153"
                           xFract="0.75373578"
                           y3="-0.00504"
                           yFract="-0.00059716"
                           z3="4.18951"
                           zFract="0.1885468"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39959"
                           xFract="0.99521209"
                           y3="-0.01189"
                           yFract="-0.00140877"
                           z3="6.42235"
                           zFract="0.28903465"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29222"
                           xFract="0.7455237"
                           y3="4.30662"
                           yFract="0.51026303"
                           z3="8.57287"
                           zFract="0.38581773"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23273"
                           xFract="0.50150829"
                           y3="6.34017"
                           yFract="0.75120498"
                           z3="8.47527"
                           zFract="0.38142529"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20639"
                           xFract="0.49838744"
                           y3="6.32505"
                           yFract="0.74941351"
                           z3="4.18417"
                           zFract="0.18830648"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32975"
                           xFract="0.74997038"
                           y3="4.21562"
                           yFract="0.49948104"
                           z3="4.15496"
                           zFract="0.1869919"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.06761"
                           xFract="0.24497749"
                           y3="4.23352"
                           yFract="0.5016019"
                           z3="4.21313"
                           zFract="0.18960981"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.15964"
                           xFract="0.49284834"
                           y3="2.12205"
                           yFract="0.25142773"
                           z3="8.39586"
                           zFract="0.37785149"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26271"
                           xFract="0.50506043"
                           y3="4.2514"
                           yFract="0.50372038"
                           z3="6.30852"
                           zFract="0.28391179"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.3965"
                           xFract="0.99484597"
                           y3="6.31861"
                           yFract="0.74865047"
                           z3="8.48626"
                           zFract="0.38191989"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25811"
                           xFract="0.5045154"
                           y3="8.4134"
                           yFract="0.99684834"
                           z3="6.33236"
                           zFract="0.2849847"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36337"
                           xFract="0.75395379"
                           y3="2.09179"
                           yFract="0.24784242"
                           z3="6.22517"
                           zFract="0.28016067"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12543"
                           xFract="0.2518282"
                           y3="8.38599"
                           yFract="0.99360071"
                           z3="8.50418"
                           zFract="0.38272637"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23281"
                           xFract="0.50151777"
                           y3="2.10972"
                           yFract="0.24996682"
                           z3="4.21768"
                           zFract="0.18981458"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42057"
                           xFract="0.99769787"
                           y3="2.11102"
                           yFract="0.25012085"
                           z3="4.16409"
                           zFract="0.18740279"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29431"
                           xFract="0.74577133"
                           y3="-0.15078"
                           yFract="-0.01786493"
                           z3="8.62454"
                           zFract="0.38814311"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16773"
                           xFract="0.25684005"
                           y3="4.27098"
                           yFract="0.50604028"
                           z3="8.49023"
                           zFract="0.38209856"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10455"
                           xFract="0.24935427"
                           y3="6.3404"
                           yFract="0.75123223"
                           z3="6.35636"
                           zFract="0.28606481"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.38534"
                           xFract="0.9935237"
                           y3="4.2247"
                           yFract="0.50055687"
                           z3="6.37868"
                           zFract="0.28706931"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41339"
                           xFract="0.99684716"
                           y3="6.34181"
                           yFract="0.75139929"
                           z3="4.20962"
                           zFract="0.18945185"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32564"
                           xFract="0.74948341"
                           y3="6.34387"
                           yFract="0.75164336"
                           z3="6.35925"
                           zFract="0.28619487"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.14884"
                           xFract="0.01763507"
                           y3="2.09366"
                           yFract="0.24806398"
                           z3="8.45703"
                           zFract="0.38060441"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.06932"
                           xFract="0.24518009"
                           y3="-0.00048"
                           yFract="-0.00005687"
                           z3="4.22071"
                           zFract="0.18995095"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09928"
                           xFract="0.24872986"
                           y3="2.09891"
                           yFract="0.24868602"
                           z3="6.28643"
                           zFract="0.28291764"/>
                     <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="8.3891"
                           xFract="0.99396919"
                           y3="2.09214"
                           yFract="0.24788389"
                           z3="6.40653"
                           zFract="0.28832268"/>
                     <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="2.13005"
                           xFract="0.25237559"
                           y3="0.02679"
                           yFract="0.00317417"
                           z3="6.44566"
                           zFract="0.29008371"/>
                     <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="8.43089"
                           xFract="0.99892062"
                           y3="8.38773"
                           yFract="0.99380687"
                           z3="4.37669"
                           zFract="0.19697075"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.38825"
                           xFract="0.99386848"
                           y3="0.00144"
                           yFract="0.00017062"
                           z3="8.62663"
                           zFract="0.38823717"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25436967"
                           y3="2.13959"
                           yFract="0.25350592"
                           z3="4.20275"
                           zFract="0.18914266"/>
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                           xFract="0.25684005"
                           y3="2.16721"
                           yFract="0.25677844"
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                           xFract="0.5000"
                           y3="2.1100"
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                           xFract="0.50873815"
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                           yFract="0.24942062"
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                           zFract="0.28616607"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.73662204"
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                           yFract="0.27843246"
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                           xFract="0.0000"
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                           xFract="0.0008519"
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                           yFract="0.75161493"
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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="0.25476422"
                           y3="4.19323"
                           yFract="0.4968282"
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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"/>
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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="0.75704502"
                           y3="2.14086"
                           yFract="0.2536564"
                           z3="9.6504"
                           zFract="0.43431143"/>
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                           xFract="0.75378555"
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                           yFract="-0.00068365"
                           z3="4.1881"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39962"
                           xFract="0.99521564"
                           y3="-0.01399"
                           yFract="-0.00165758"
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                           zFract="0.28926103"/>
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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="0.74519313"
                           y3="4.30407"
                           yFract="0.5099609"
                           z3="8.58376"
                           zFract="0.38630783"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.23202"
                           xFract="0.50142417"
                           y3="6.34137"
                           yFract="0.75134716"
                           z3="8.46888"
                           zFract="0.38113771"/>
                     <atom elementType="Ni"
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                           xFract="0.49849526"
                           y3="6.32506"
                           yFract="0.74941469"
                           z3="4.18403"
                           zFract="0.18830018"/>
                     <atom elementType="Ni"
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                           x3="6.32968"
                           xFract="0.74996209"
                           y3="4.21535"
                           yFract="0.49944905"
                           z3="4.15385"
                           zFract="0.18694194"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.06793"
                           xFract="0.2450154"
                           y3="4.23508"
                           yFract="0.50178673"
                           z3="4.21388"
                           zFract="0.18964356"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.1632"
                           xFract="0.49327014"
                           y3="2.12323"
                           yFract="0.25156754"
                           z3="8.39893"
                           zFract="0.37798965"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26294"
                           xFract="0.50508768"
                           y3="4.2518"
                           yFract="0.50376777"
                           z3="6.30748"
                           zFract="0.28386499"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="8.39669"
                           xFract="0.99486848"
                           y3="6.31731"
                           yFract="0.74849645"
                           z3="8.48986"
                           zFract="0.38208191"/>
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                           id="a18"
                           x3="4.2576"
                           xFract="0.50445498"
                           y3="8.41353"
                           yFract="0.99686374"
                           z3="6.33231"
                           zFract="0.28498245"/>
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                           x3="6.36329"
                           xFract="0.75394431"
                           y3="2.09241"
                           yFract="0.24791588"
                           z3="6.22258"
                           zFract="0.2800441"/>
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                           x3="2.12467"
                           xFract="0.25173815"
                           y3="8.3873"
                           yFract="0.99375592"
                           z3="8.50735"
                           zFract="0.38286904"/>
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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="0.50161493"
                           y3="2.11007"
                           yFract="0.25000829"
                           z3="4.21627"
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                           x3="8.4190"
                           xFract="0.99751185"
                           y3="2.11091"
                           yFract="0.25010782"
                           z3="4.16326"
                           zFract="0.18736544"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="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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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.29346"
                           xFract="0.74567062"
                           y3="-0.15167"
                           yFract="-0.01797038"
                           z3="8.62924"
                           zFract="0.38835464"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25694313"
                           y3="4.27068"
                           yFract="0.50600474"
                           z3="8.49183"
                           zFract="0.38217057"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24921801"
                           y3="6.34094"
                           yFract="0.75129621"
                           z3="6.35437"
                           zFract="0.28597525"/>
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                           xFract="0.99327844"
                           y3="4.22616"
                           yFract="0.50072986"
                           z3="6.38107"
                           zFract="0.28717687"/>
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                           xFract="0.99681991"
                           y3="6.34131"
                           yFract="0.75134005"
                           z3="4.20928"
                           zFract="0.18943654"/>
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                           xFract="0.74972867"
                           y3="6.34264"
                           yFract="0.75149763"
                           z3="6.35776"
                           zFract="0.28612781"/>
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                           xFract="0.01774882"
                           y3="2.09546"
                           yFract="0.24827725"
                           z3="8.46272"
                           zFract="0.38086049"/>
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                     <bond atomRefs2="a21 a49" order="S"/>
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                     <bond atomRefs2="a21 a46" order="S"/>
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                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
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                     <bond atomRefs2="a31 a74" order="S"/>
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                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
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                     <bond atomRefs2="a32 a65" order="S"/>
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                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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>
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                           id="a1"
                           x3="6.39264"
                           xFract="0.7574218"
                           y3="2.1338"
                           yFract="0.25281991"
                           z3="9.66211"
                           zFract="0.43483843"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36299"
                           xFract="0.75390877"
                           y3="-0.00541"
                           yFract="-0.000641"
                           z3="4.18955"
                           zFract="0.1885486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39791"
                           xFract="0.99501303"
                           y3="-0.01061"
                           yFract="-0.00125711"
                           z3="6.42958"
                           zFract="0.28936004"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28787"
                           xFract="0.74500829"
                           y3="4.29923"
                           yFract="0.50938744"
                           z3="8.5943"
                           zFract="0.38678218"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23089"
                           xFract="0.50129028"
                           y3="6.34254"
                           yFract="0.75148578"
                           z3="8.4664"
                           zFract="0.3810261"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20773"
                           xFract="0.49854621"
                           y3="6.32551"
                           yFract="0.74946801"
                           z3="4.1841"
                           zFract="0.18830333"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32932"
                           xFract="0.74991943"
                           y3="4.21403"
                           yFract="0.49929265"
                           z3="4.15327"
                           zFract="0.18691584"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.06911"
                           xFract="0.24515521"
                           y3="4.23378"
                           yFract="0.5016327"
                           z3="4.21403"
                           zFract="0.18965032"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.16683"
                           xFract="0.49370024"
                           y3="2.12379"
                           yFract="0.25163389"
                           z3="8.40223"
                           zFract="0.37813816"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26295"
                           xFract="0.50508886"
                           y3="4.25152"
                           yFract="0.5037346"
                           z3="6.3064"
                           zFract="0.28381638"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39698"
                           xFract="0.99490284"
                           y3="6.31622"
                           yFract="0.7483673"
                           z3="8.49372"
                           zFract="0.38225563"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25868"
                           xFract="0.50458294"
                           y3="8.41493"
                           yFract="0.99702962"
                           z3="6.33223"
                           zFract="0.28497885"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3630"
                           xFract="0.75390995"
                           y3="2.09194"
                           yFract="0.24786019"
                           z3="6.22067"
                           zFract="0.27995815"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1251"
                           xFract="0.2517891"
                           y3="8.38952"
                           yFract="0.99401896"
                           z3="8.50807"
                           zFract="0.38290144"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23381"
                           xFract="0.50163626"
                           y3="2.11033"
                           yFract="0.2500391"
                           z3="4.21601"
                           zFract="0.18973942"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.41811"
                           xFract="0.9974064"
                           y3="2.11053"
                           yFract="0.2500628"
                           z3="4.16457"
                           zFract="0.18742439"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29286"
                           xFract="0.74559953"
                           y3="-0.14889"
                           yFract="-0.017641"
                           z3="8.63244"
                           zFract="0.38849865"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16902"
                           xFract="0.25699289"
                           y3="4.27078"
                           yFract="0.50601659"
                           z3="8.49294"
                           zFract="0.38222052"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10267"
                           xFract="0.24913152"
                           y3="6.34076"
                           yFract="0.75127488"
                           z3="6.35598"
                           zFract="0.2860477"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.3821"
                           xFract="0.99313981"
                           y3="4.22459"
                           yFract="0.50054384"
                           z3="6.38348"
                           zFract="0.28728533"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41253"
                           xFract="0.99674526"
                           y3="6.34239"
                           yFract="0.75146801"
                           z3="4.20902"
                           zFract="0.18942484"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3284"
                           xFract="0.74981043"
                           y3="6.34249"
                           yFract="0.75147986"
                           z3="6.35766"
                           zFract="0.28612331"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.14723"
                           xFract="0.01744431"
                           y3="2.09798"
                           yFract="0.24857583"
                           z3="8.4653"
                           zFract="0.3809766"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.06952"
                           xFract="0.24520379"
                           y3="-0.00171"
                           yFract="-0.00020261"
                           z3="4.21975"
                           zFract="0.18990774"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09658"
                           xFract="0.24840995"
                           y3="2.09848"
                           yFract="0.24863507"
                           z3="6.28574"
                           zFract="0.28288659"/>
                     <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="8.38866"
                           xFract="0.99391706"
                           y3="2.0915"
                           yFract="0.24780806"
                           z3="6.41015"
                           zFract="0.2884856"/>
                     <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="2.12855"
                           xFract="0.25219787"
                           y3="0.02846"
                           yFract="0.00337204"
                           z3="6.45055"
                           zFract="0.29030378"/>
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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="0.99910308"
                           y3="8.38951"
                           yFract="0.99401777"
                           z3="4.38552"
                           zFract="0.19736814"/>
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                           xFract="0.99381398"
                           y3="0.00407"
                           yFract="0.00048223"
                           z3="8.6328"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.2571564"
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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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                           yFract="0.0000"
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                           yFract="0.2500"
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                           yFract="0.25459716"
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                           xFract="0.73555806"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.2500"
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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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                           z3="9.67968"
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                           zFract="0.0000"/>
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                           yFract="0.74954976"
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                           y3="4.23183"
                           yFract="0.50140166"
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                           y3="6.31459"
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                           yFract="0.99727844"
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                           z3="0.0000"
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                           y3="6.3300"
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                           y3="4.27093"
                           yFract="0.50603436"
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                           y3="2.1100"
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                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
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                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
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                     <bond atomRefs2="a40 a56" order="S"/>
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                     <bond atomRefs2="a41 a53" 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.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="6.4022"
                           xFract="0.7585545"
                           y3="2.11254"
                           yFract="0.25030095"
                           z3="9.69733"
                           zFract="0.43642349"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36612"
                           xFract="0.75427962"
                           y3="-0.00434"
                           yFract="-0.00051422"
                           z3="4.1939"
                           zFract="0.18874437"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39275"
                           xFract="0.99440166"
                           y3="-0.00044"
                           yFract="-0.00005213"
                           z3="6.4362"
                           zFract="0.28965797"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28321"
                           xFract="0.74445616"
                           y3="4.28468"
                           yFract="0.50766351"
                           z3="8.6260"
                           zFract="0.38820882"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22748"
                           xFract="0.50088626"
                           y3="6.34609"
                           yFract="0.7519064"
                           z3="8.45895"
                           zFract="0.38069082"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20904"
                           xFract="0.49870142"
                           y3="6.32689"
                           yFract="0.74963152"
                           z3="4.1843"
                           zFract="0.18831233"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32823"
                           xFract="0.74979028"
                           y3="4.21003"
                           yFract="0.49881872"
                           z3="4.15151"
                           zFract="0.18683663"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07266"
                           xFract="0.24557583"
                           y3="4.22987"
                           yFract="0.50116943"
                           z3="4.2145"
                           zFract="0.18967147"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.17775"
                           xFract="0.49499408"
                           y3="2.12547"
                           yFract="0.25183294"
                           z3="8.41213"
                           zFract="0.37858371"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26298"
                           xFract="0.50509242"
                           y3="4.25069"
                           yFract="0.50363626"
                           z3="6.30314"
                           zFract="0.28366967"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39786"
                           xFract="0.99500711"
                           y3="6.31295"
                           yFract="0.74797986"
                           z3="8.50533"
                           zFract="0.38277813"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2619"
                           xFract="0.50496445"
                           y3="8.41914"
                           yFract="0.99752844"
                           z3="6.33198"
                           zFract="0.2849676"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36215"
                           xFract="0.75380924"
                           y3="2.09052"
                           yFract="0.24769194"
                           z3="6.21494"
                           zFract="0.27970027"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12641"
                           xFract="0.25194431"
                           y3="8.3962"
                           yFract="0.99481043"
                           z3="8.51023"
                           zFract="0.38299865"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23433"
                           xFract="0.50169787"
                           y3="2.11109"
                           yFract="0.25012915"
                           z3="4.21525"
                           zFract="0.18970522"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.41542"
                           xFract="0.99708768"
                           y3="2.10938"
                           yFract="0.24992654"
                           z3="4.16853"
                           zFract="0.18760261"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29103"
                           xFract="0.7453827"
                           y3="-0.14054"
                           yFract="-0.01665166"
                           z3="8.64209"
                           zFract="0.38893294"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.17027"
                           xFract="0.257141"
                           y3="4.27107"
                           yFract="0.50605095"
                           z3="8.49626"
                           zFract="0.38236994"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10046"
                           xFract="0.24886967"
                           y3="6.34022"
                           yFract="0.7512109"
                           z3="6.36083"
                           zFract="0.28626598"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.3786"
                           xFract="0.99272512"
                           y3="4.21984"
                           yFract="0.49998104"
                           z3="6.39072"
                           zFract="0.28761116"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41064"
                           xFract="0.99652133"
                           y3="6.34563"
                           yFract="0.7518519"
                           z3="4.20823"
                           zFract="0.18938929"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3305"
                           xFract="0.75005924"
                           y3="6.34203"
                           yFract="0.75142536"
                           z3="6.35735"
                           zFract="0.28610936"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.13951"
                           xFract="0.01652962"
                           y3="2.10557"
                           yFract="0.24947512"
                           z3="8.47306"
                           zFract="0.38132583"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.06961"
                           xFract="0.24521445"
                           y3="0.00068"
                           yFract="0.00008057"
                           z3="4.21924"
                           zFract="0.18988479"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.0918"
                           xFract="0.2478436"
                           y3="2.0995"
                           yFract="0.24875592"
                           z3="6.2910"
                           zFract="0.28312331"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.39441"
                           xFract="0.99459834"
                           y3="2.08846"
                           yFract="0.24744787"
                           z3="6.42019"
                           zFract="0.28893744"/>
                     <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="2.12833"
                           xFract="0.2521718"
                           y3="0.03002"
                           yFract="0.00355687"
                           z3="6.45803"
                           zFract="0.29064041"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99930095"
                           y3="8.39132"
                           yFract="0.99423223"
                           z3="4.3954"
                           zFract="0.19781278"/>
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                           xFract="0.99368602"
                           y3="0.01264"
                           yFract="0.00149763"
                           z3="8.63977"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.13857"
                           yFract="0.25338507"
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                           z3="8.64389"
                           zFract="0.38901395"/>
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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="0.50913981"
                           y3="2.10581"
                           yFract="0.24950355"
                           z3="6.37943"
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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="0.74886848"
                           y3="0.03028"
                           yFract="0.00358768"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50038033"
                           y3="8.26725"
                           yFract="0.97953199"
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                           xFract="0.50297393"
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                           yFract="0.00192773"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
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                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
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                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
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                     <bond atomRefs2="a40 a56" 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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                           x3="6.40729"
                           xFract="0.75915758"
                           y3="2.09242"
                           yFract="0.24791706"
                           z3="9.7523"
                           zFract="0.43889739"/>
                     <atom elementType="Ni"
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                           x3="6.36892"
                           xFract="0.75461137"
                           y3="-0.00484"
                           yFract="-0.00057346"
                           z3="4.19847"
                           zFract="0.18895005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39106"
                           xFract="0.99420142"
                           y3="0.00405"
                           yFract="0.00047986"
                           z3="6.44414"
                           zFract="0.2900153"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28237"
                           xFract="0.74435664"
                           y3="4.29911"
                           yFract="0.50937322"
                           z3="8.65126"
                           zFract="0.38934563"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2279"
                           xFract="0.50093602"
                           y3="6.34673"
                           yFract="0.75198223"
                           z3="8.46241"
                           zFract="0.38084653"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20535"
                           xFract="0.49826422"
                           y3="6.32548"
                           yFract="0.74946445"
                           z3="4.18931"
                           zFract="0.1885378"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32988"
                           xFract="0.74998578"
                           y3="4.21306"
                           yFract="0.49917773"
                           z3="4.15458"
                           zFract="0.1869748"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07128"
                           xFract="0.24541232"
                           y3="4.22404"
                           yFract="0.50047867"
                           z3="4.21614"
                           zFract="0.18974527"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.17645"
                           xFract="0.49484005"
                           y3="2.12746"
                           yFract="0.25206872"
                           z3="8.42973"
                           zFract="0.37937579"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26306"
                           xFract="0.5051019"
                           y3="4.24975"
                           yFract="0.50352488"
                           z3="6.30848"
                           zFract="0.28390999"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39371"
                           xFract="0.9945154"
                           y3="6.31283"
                           yFract="0.74796564"
                           z3="8.50974"
                           zFract="0.3829766"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26121"
                           xFract="0.5048827"
                           y3="8.42293"
                           yFract="0.99797749"
                           z3="6.33642"
                           zFract="0.28516742"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36203"
                           xFract="0.75379502"
                           y3="2.09115"
                           yFract="0.24776659"
                           z3="6.21236"
                           zFract="0.27958416"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12836"
                           xFract="0.25217536"
                           y3="8.40758"
                           yFract="0.99615877"
                           z3="8.5085"
                           zFract="0.38292079"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23101"
                           xFract="0.5013045"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.22153"
                           zFract="0.18998785"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.41989"
                           xFract="0.9976173"
                           y3="2.10908"
                           yFract="0.249891"
                           z3="4.17495"
                           zFract="0.18789154"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29462"
                           xFract="0.74580806"
                           y3="-0.12649"
                           yFract="-0.01498697"
                           z3="8.65008"
                           zFract="0.38929253"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.17374"
                           xFract="0.25755213"
                           y3="4.26564"
                           yFract="0.50540758"
                           z3="8.49996"
                           zFract="0.38253645"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09725"
                           xFract="0.24848934"
                           y3="6.34116"
                           yFract="0.75132227"
                           z3="6.37426"
                           zFract="0.28687039"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37585"
                           xFract="0.99239929"
                           y3="4.21592"
                           yFract="0.49951659"
                           z3="6.39876"
                           zFract="0.287973"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41122"
                           xFract="0.99659005"
                           y3="6.3443"
                           yFract="0.75169431"
                           z3="4.21231"
                           zFract="0.18957291"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32945"
                           xFract="0.74993483"
                           y3="6.33906"
                           yFract="0.75107346"
                           z3="6.36772"
                           zFract="0.28657606"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.12643"
                           xFract="0.01497986"
                           y3="2.1135"
                           yFract="0.25041469"
                           z3="8.48847"
                           zFract="0.38201935"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.06974"
                           xFract="0.24522986"
                           y3="0.00803"
                           yFract="0.00095142"
                           z3="4.22585"
                           zFract="0.19018227"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09262"
                           xFract="0.24794076"
                           y3="2.10263"
                           yFract="0.24912678"
                           z3="6.31102"
                           zFract="0.2840243"/>
                     <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="8.3926"
                           xFract="0.99438389"
                           y3="2.08624"
                           yFract="0.24718483"
                           z3="6.43872"
                           zFract="0.28977138"/>
                     <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="2.1311"
                           xFract="0.2525"
                           y3="0.03473"
                           yFract="0.00411493"
                           z3="6.46286"
                           zFract="0.29085779"/>
                     <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="8.4354"
                           xFract="0.99945498"
                           y3="8.3905"
                           yFract="0.99413507"
                           z3="4.40103"
                           zFract="0.19806616"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.38133"
                           xFract="0.99304858"
                           y3="0.02379"
                           yFract="0.00281872"
                           z3="8.64627"
                           zFract="0.38912106"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.14382"
                           xFract="0.25400711"
                           y3="2.1355"
                           yFract="0.25302133"
                           z3="4.20284"
                           zFract="0.18914671"/>
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                           x3="2.16742"
                           xFract="0.25680332"
                           y3="2.17029"
                           yFract="0.25714336"
                           z3="8.6518"
                           zFract="0.38936994"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.29859"
                           xFract="0.50931161"
                           y3="2.10829"
                           yFract="0.24979739"
                           z3="6.39204"
                           zFract="0.28767057"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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="6.40705"
                           xFract="0.75912915"
                           y3="2.08737"
                           yFract="0.24731872"
                           z3="9.77626"
                           zFract="0.4399757"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36924"
                           xFract="0.75464929"
                           y3="-0.00581"
                           yFract="-0.00068839"
                           z3="4.19953"
                           zFract="0.18899775"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39201"
                           xFract="0.99431398"
                           y3="0.00251"
                           yFract="0.00029739"
                           z3="6.44708"
                           zFract="0.29014761"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.2836"
                           xFract="0.74450237"
                           y3="4.29232"
                           yFract="0.50856872"
                           z3="8.65819"
                           zFract="0.38965752"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22836"
                           xFract="0.50099052"
                           y3="6.34662"
                           yFract="0.75196919"
                           z3="8.46653"
                           zFract="0.38103195"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20338"
                           xFract="0.49803081"
                           y3="6.32534"
                           yFract="0.74944787"
                           z3="4.1922"
                           zFract="0.18866787"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33118"
                           xFract="0.75013981"
                           y3="4.21557"
                           yFract="0.49947512"
                           z3="4.15604"
                           zFract="0.1870405"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.06956"
                           xFract="0.24520853"
                           y3="4.2229"
                           yFract="0.5003436"
                           z3="4.21723"
                           zFract="0.18979433"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.17634"
                           xFract="0.49482701"
                           y3="2.12849"
                           yFract="0.25219076"
                           z3="8.43778"
                           zFract="0.37973807"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26341"
                           xFract="0.50514336"
                           y3="4.2493"
                           yFract="0.50347156"
                           z3="6.3128"
                           zFract="0.28410441"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39258"
                           xFract="0.99438152"
                           y3="6.31401"
                           yFract="0.74810545"
                           z3="8.50891"
                           zFract="0.38293924"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2599"
                           xFract="0.50472749"
                           y3="8.42356"
                           yFract="0.99805213"
                           z3="6.33941"
                           zFract="0.28530198"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36188"
                           xFract="0.75377725"
                           y3="2.09217"
                           yFract="0.24788744"
                           z3="6.21327"
                           zFract="0.27962511"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12855"
                           xFract="0.25219787"
                           y3="8.41128"
                           yFract="0.99659716"
                           z3="8.50824"
                           zFract="0.38290909"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22955"
                           xFract="0.50113152"
                           y3="2.10909"
                           yFract="0.24989218"
                           z3="4.22533"
                           zFract="0.19015887"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42311"
                           xFract="0.99799882"
                           y3="2.10931"
                           yFract="0.24991825"
                           z3="4.17718"
                           zFract="0.1879919"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29721"
                           xFract="0.74611493"
                           y3="-0.12081"
                           yFract="-0.01431398"
                           z3="8.65182"
                           zFract="0.38937084"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1754"
                           xFract="0.25774882"
                           y3="4.26337"
                           yFract="0.50513863"
                           z3="8.50165"
                           zFract="0.38261251"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09644"
                           xFract="0.24839336"
                           y3="6.34204"
                           yFract="0.75142654"
                           z3="6.3798"
                           zFract="0.28711971"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37515"
                           xFract="0.99231635"
                           y3="4.2153"
                           yFract="0.49944313"
                           z3="6.40164"
                           zFract="0.28810261"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41245"
                           xFract="0.99673578"
                           y3="6.34265"
                           yFract="0.75149882"
                           z3="4.21486"
                           zFract="0.18968767"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32769"
                           xFract="0.7497263"
                           y3="6.33797"
                           yFract="0.75094431"
                           z3="6.37213"
                           zFract="0.28677453"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.11993"
                           xFract="0.01420972"
                           y3="2.11556"
                           yFract="0.25065877"
                           z3="8.49744"
                           zFract="0.38242304"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.06999"
                           xFract="0.24525948"
                           y3="0.01052"
                           yFract="0.00124645"
                           z3="4.22994"
                           zFract="0.19036634"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09462"
                           xFract="0.24817773"
                           y3="2.10399"
                           yFract="0.24928791"
                           z3="6.32056"
                           zFract="0.28445365"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="8.38871"
                           xFract="0.99392299"
                           y3="2.08646"
                           yFract="0.2472109"
                           z3="6.4455"
                           zFract="0.29007651"/>
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                           id="a44"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1323"
                           xFract="0.25264218"
                           y3="0.03714"
                           yFract="0.00440047"
                           z3="6.46331"
                           zFract="0.29087804"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99949052"
                           y3="8.38877"
                           yFract="0.99393009"
                           z3="4.40178"
                           zFract="0.19809991"/>
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                           xFract="0.99273815"
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                           yFract="0.00298104"
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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.31">
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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="0.75891588"
                           y3="2.08547"
                           yFract="0.2470936"
                           z3="9.78932"
                           zFract="0.44056346"/>
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                           xFract="0.75466706"
                           y3="-0.00658"
                           yFract="-0.00077962"
                           z3="4.20041"
                           zFract="0.18903735"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="8.39278"
                           xFract="0.99440521"
                           y3="0.00125"
                           yFract="0.0001481"
                           z3="6.4491"
                           zFract="0.29023852"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.28478"
                           xFract="0.74464218"
                           y3="4.28656"
                           yFract="0.50788626"
                           z3="8.66296"
                           zFract="0.38987219"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22886"
                           xFract="0.50104976"
                           y3="6.34651"
                           yFract="0.75195616"
                           z3="8.47002"
                           zFract="0.38118902"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20202"
                           xFract="0.49786967"
                           y3="6.32534"
                           yFract="0.74944787"
                           z3="4.19435"
                           zFract="0.18876463"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33217"
                           xFract="0.75025711"
                           y3="4.2173"
                           yFract="0.49968009"
                           z3="4.15708"
                           zFract="0.18708731"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.06835"
                           xFract="0.24506517"
                           y3="4.22227"
                           yFract="0.50026896"
                           z3="4.21816"
                           zFract="0.18983618"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.17667"
                           xFract="0.49486611"
                           y3="2.12916"
                           yFract="0.25227014"
                           z3="8.44385"
                           zFract="0.38001125"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26382"
                           xFract="0.50519194"
                           y3="4.24888"
                           yFract="0.5034218"
                           z3="6.31623"
                           zFract="0.28425878"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39177"
                           xFract="0.99428555"
                           y3="6.31502"
                           yFract="0.74822512"
                           z3="8.50824"
                           zFract="0.38290909"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25906"
                           xFract="0.50462796"
                           y3="8.42395"
                           yFract="0.99809834"
                           z3="6.34185"
                           zFract="0.28541179"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36172"
                           xFract="0.75375829"
                           y3="2.09289"
                           yFract="0.24797275"
                           z3="6.21406"
                           zFract="0.27966067"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12853"
                           xFract="0.2521955"
                           y3="8.4138"
                           yFract="0.99689573"
                           z3="8.50837"
                           zFract="0.38291494"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.22859"
                           xFract="0.50101777"
                           y3="2.10839"
                           yFract="0.24980924"
                           z3="4.22827"
                           zFract="0.19029118"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42555"
                           xFract="0.99828791"
                           y3="2.1095"
                           yFract="0.24994076"
                           z3="4.17889"
                           zFract="0.18806886"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.29916"
                           xFract="0.74634597"
                           y3="-0.11661"
                           yFract="-0.01381635"
                           z3="8.65293"
                           zFract="0.38942079"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="2.17657"
                           xFract="0.25788744"
                           y3="4.26193"
                           yFract="0.50496801"
                           z3="8.50307"
                           zFract="0.38267642"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24833649"
                           y3="6.34269"
                           yFract="0.75150355"
                           z3="6.38386"
                           zFract="0.28730243"/>
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                           id="a35"
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                           xFract="0.99226066"
                           y3="4.21482"
                           yFract="0.49938626"
                           z3="6.40389"
                           zFract="0.28820387"/>
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                           xFract="0.99686256"
                           y3="6.34152"
                           yFract="0.75136493"
                           z3="4.21683"
                           zFract="0.18977633"/>
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                           x3="6.3261"
                           xFract="0.74953791"
                           y3="6.33726"
                           yFract="0.75086019"
                           z3="6.3754"
                           zFract="0.28692169"/>
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                           xFract="0.01362204"
                           y3="2.11692"
                           yFract="0.25081991"
                           z3="8.50452"
                           zFract="0.38274167"/>
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                           xFract="0.24528436"
                           y3="0.01221"
                           yFract="0.00144668"
                           z3="4.2331"
                           zFract="0.19050855"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09616"
                           xFract="0.24836019"
                           y3="2.10505"
                           yFract="0.24941351"
                           z3="6.32791"
                           zFract="0.28478443"/>
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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="0.99355806"
                           y3="2.08676"
                           yFract="0.24724645"
                           z3="6.45067"
                           zFract="0.29030918"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25274645"
                           y3="0.03892"
                           yFract="0.00461137"
                           z3="6.46358"
                           zFract="0.29089019"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99951066"
                           y3="8.38707"
                           yFract="0.99372867"
                           z3="4.40227"
                           zFract="0.19812196"/>
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                           xFract="0.99252488"
                           y3="0.02568"
                           yFract="0.00304265"
                           z3="8.64952"
                           zFract="0.38926733"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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="6.40329"
                           xFract="0.75868365"
                           y3="2.08342"
                           yFract="0.24685071"
                           z3="9.80349"
                           zFract="0.44120117"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36955"
                           xFract="0.75468602"
                           y3="-0.00741"
                           yFract="-0.00087796"
                           z3="4.20137"
                           zFract="0.18908056"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39361"
                           xFract="0.99450355"
                           y3="-0.0001"
                           yFract="-0.00001185"
                           z3="6.45129"
                           zFract="0.29033708"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28606"
                           xFract="0.74479384"
                           y3="4.28031"
                           yFract="0.50714573"
                           z3="8.66812"
                           zFract="0.39010441"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2294"
                           xFract="0.50111374"
                           y3="6.34639"
                           yFract="0.75194194"
                           z3="8.47379"
                           zFract="0.38135869"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20055"
                           xFract="0.4976955"
                           y3="6.32534"
                           yFract="0.74944787"
                           z3="4.19667"
                           zFract="0.18886904"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33325"
                           xFract="0.75038507"
                           y3="4.21916"
                           yFract="0.49990047"
                           z3="4.15819"
                           zFract="0.18713726"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.06703"
                           xFract="0.24490877"
                           y3="4.22158"
                           yFract="0.5001872"
                           z3="4.21916"
                           zFract="0.18988119"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.17704"
                           xFract="0.49490995"
                           y3="2.1299"
                           yFract="0.25235782"
                           z3="8.45044"
                           zFract="0.38030783"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26426"
                           xFract="0.50524408"
                           y3="4.24842"
                           yFract="0.5033673"
                           z3="6.31995"
                           zFract="0.28442619"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39089"
                           xFract="0.99418128"
                           y3="6.31611"
                           yFract="0.74835427"
                           z3="8.50751"
                           zFract="0.38287624"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25815"
                           xFract="0.50452014"
                           y3="8.42437"
                           yFract="0.9981481"
                           z3="6.34448"
                           zFract="0.28553015"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36154"
                           xFract="0.75373697"
                           y3="2.09367"
                           yFract="0.24806517"
                           z3="6.21491"
                           zFract="0.27969892"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12851"
                           xFract="0.25219313"
                           y3="8.41653"
                           yFract="0.99721919"
                           z3="8.50851"
                           zFract="0.38292124"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22755"
                           xFract="0.50089455"
                           y3="2.10764"
                           yFract="0.24972038"
                           z3="4.23146"
                           zFract="0.19043474"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42819"
                           xFract="0.99860071"
                           y3="2.1097"
                           yFract="0.24996445"
                           z3="4.18074"
                           zFract="0.18815212"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30127"
                           xFract="0.74659597"
                           y3="-0.11206"
                           yFract="-0.01327725"
                           z3="8.65414"
                           zFract="0.38947525"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.17784"
                           xFract="0.25803791"
                           y3="4.26038"
                           yFract="0.50478436"
                           z3="8.50461"
                           zFract="0.38274572"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09545"
                           xFract="0.24827607"
                           y3="6.3434"
                           yFract="0.75158768"
                           z3="6.38826"
                           zFract="0.28750045"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37418"
                           xFract="0.99220142"
                           y3="4.21431"
                           yFract="0.49932583"
                           z3="6.40632"
                           zFract="0.28831323"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41467"
                           xFract="0.99699882"
                           y3="6.34029"
                           yFract="0.75121919"
                           z3="4.21896"
                           zFract="0.18987219"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32438"
                           xFract="0.74933412"
                           y3="6.33648"
                           yFract="0.75076777"
                           z3="6.37895"
                           zFract="0.28708146"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.1096"
                           xFract="0.01298578"
                           y3="2.11841"
                           yFract="0.25099645"
                           z3="8.51219"
                           zFract="0.38308686"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07042"
                           xFract="0.24531043"
                           y3="0.01405"
                           yFract="0.00166469"
                           z3="4.23652"
                           zFract="0.19066247"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09783"
                           xFract="0.24855806"
                           y3="2.10621"
                           yFract="0.24955095"
                           z3="6.33588"
                           zFract="0.28514311"/>
                     <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="8.3823"
                           xFract="0.99316351"
                           y3="2.08709"
                           yFract="0.24728555"
                           z3="6.45628"
                           zFract="0.29056166"/>
                     <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="2.13414"
                           xFract="0.25286019"
                           y3="0.04084"
                           yFract="0.00483886"
                           z3="6.46387"
                           zFract="0.29090324"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43606"
                           xFract="0.99953318"
                           y3="8.38523"
                           yFract="0.99351066"
                           z3="4.4028"
                           zFract="0.19814581"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.37495"
                           xFract="0.99229265"
                           y3="0.02624"
                           yFract="0.003109"
                           z3="8.65099"
                           zFract="0.38933348"/>
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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="0.25374171"
                           y3="2.13281"
                           yFract="0.25270261"
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                           zFract="0.18985959"/>
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                           xFract="0.25683531"
                           y3="2.16693"
                           yFract="0.25674526"
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                           zFract="0.38970387"/>
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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="0.50979502"
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                           yFract="0.2501955"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="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.34">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75858175"
                           y3="2.08384"
                           yFract="0.24690047"
                           z3="9.80624"
                           zFract="0.44132493"/>
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                           xFract="0.75468246"
                           y3="-0.00744"
                           yFract="-0.00088152"
                           z3="4.20184"
                           zFract="0.18910171"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="8.39347"
                           xFract="0.99448697"
                           y3="0.00019"
                           yFract="0.00002251"
                           z3="6.45123"
                           zFract="0.29033438"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.2865"
                           xFract="0.74484597"
                           y3="4.28065"
                           yFract="0.50718602"
                           z3="8.66867"
                           zFract="0.39012916"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22974"
                           xFract="0.50115403"
                           y3="6.34638"
                           yFract="0.75194076"
                           z3="8.47464"
                           zFract="0.38139694"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20076"
                           xFract="0.49772038"
                           y3="6.32539"
                           yFract="0.74945379"
                           z3="4.19676"
                           zFract="0.18887309"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33328"
                           xFract="0.75038863"
                           y3="4.21882"
                           yFract="0.49986019"
                           z3="4.1582"
                           zFract="0.18713771"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.06727"
                           xFract="0.2449372"
                           y3="4.22172"
                           yFract="0.50020379"
                           z3="4.21945"
                           zFract="0.18989424"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.17794"
                           xFract="0.49501659"
                           y3="2.12972"
                           yFract="0.25233649"
                           z3="8.45121"
                           zFract="0.38034248"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26452"
                           xFract="0.50527488"
                           y3="4.24826"
                           yFract="0.50334834"
                           z3="6.32038"
                           zFract="0.28444554"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39072"
                           xFract="0.99416114"
                           y3="6.31627"
                           yFract="0.74837322"
                           z3="8.50784"
                           zFract="0.38289109"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25851"
                           xFract="0.5045628"
                           y3="8.42439"
                           yFract="0.99815047"
                           z3="6.34498"
                           zFract="0.28555266"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36146"
                           xFract="0.75372749"
                           y3="2.09354"
                           yFract="0.24804976"
                           z3="6.21467"
                           zFract="0.27968812"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12829"
                           xFract="0.25216706"
                           y3="8.41649"
                           yFract="0.99721445"
                           z3="8.50913"
                           zFract="0.38294914"/>
                     <atom elementType="Mg"
                           id="a21"
                           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="4.22774"
                           xFract="0.50091706"
                           y3="2.10763"
                           yFract="0.24971919"
                           z3="4.23173"
                           zFract="0.19044689"/>
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                           id="a23"
                           x3="8.42828"
                           xFract="0.99861137"
                           y3="2.10968"
                           yFract="0.24996209"
                           z3="4.18108"
                           zFract="0.18816742"/>
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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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.30127"
                           xFract="0.74659597"
                           y3="-0.11176"
                           yFract="-0.01324171"
                           z3="8.65411"
                           zFract="0.3894739"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="2.17777"
                           xFract="0.25802962"
                           y3="4.26078"
                           yFract="0.50483175"
                           z3="8.50513"
                           zFract="0.38276913"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09558"
                           xFract="0.24829147"
                           y3="6.34334"
                           yFract="0.75158057"
                           z3="6.38856"
                           zFract="0.28751395"/>
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                           x3="8.37421"
                           xFract="0.99220498"
                           y3="4.21405"
                           yFract="0.49929502"
                           z3="6.40688"
                           zFract="0.28833843"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41484"
                           xFract="0.99701896"
                           y3="6.34058"
                           yFract="0.75125355"
                           z3="4.21912"
                           zFract="0.18987939"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32389"
                           xFract="0.74927607"
                           y3="6.33656"
                           yFract="0.75077725"
                           z3="6.37928"
                           zFract="0.28709631"/>
                     <atom elementType="Zn"
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                           x3="0.10903"
                           xFract="0.01291825"
                           y3="2.11844"
                           yFract="0.2510"
                           z3="8.51327"
                           zFract="0.38313546"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07045"
                           xFract="0.24531398"
                           y3="0.01396"
                           yFract="0.00165403"
                           z3="4.23681"
                           zFract="0.19067552"/>
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                           id="a40"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09773"
                           xFract="0.24854621"
                           y3="2.10644"
                           yFract="0.2495782"
                           z3="6.33704"
                           zFract="0.28519532"/>
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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="8.3822"
                           xFract="0.99315166"
                           y3="2.08716"
                           yFract="0.24729384"
                           z3="6.45729"
                           zFract="0.29060711"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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="6.39469"
                           xFract="0.75766469"
                           y3="2.0877"
                           yFract="0.24735782"
                           z3="9.83101"
                           zFract="0.44243969"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36926"
                           xFract="0.75465166"
                           y3="-0.00768"
                           yFract="-0.00090995"
                           z3="4.20601"
                           zFract="0.18928938"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39223"
                           xFract="0.99434005"
                           y3="0.00278"
                           yFract="0.00032938"
                           z3="6.45063"
                           zFract="0.29030738"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29038"
                           xFract="0.74530569"
                           y3="4.28373"
                           yFract="0.50755095"
                           z3="8.67363"
                           zFract="0.39035239"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23284"
                           xFract="0.50152133"
                           y3="6.34631"
                           yFract="0.75193246"
                           z3="8.48226"
                           zFract="0.38173987"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20265"
                           xFract="0.49794431"
                           y3="6.32584"
                           yFract="0.74950711"
                           z3="4.19757"
                           zFract="0.18890954"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3335"
                           xFract="0.75041469"
                           y3="4.21568"
                           yFract="0.49948815"
                           z3="4.15827"
                           zFract="0.18714086"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.06948"
                           xFract="0.24519905"
                           y3="4.22293"
                           yFract="0.50034716"
                           z3="4.22198"
                           zFract="0.1900081"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18611"
                           xFract="0.4959846"
                           y3="2.12813"
                           yFract="0.2521481"
                           z3="8.45821"
                           zFract="0.38065752"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26684"
                           xFract="0.50554976"
                           y3="4.24677"
                           yFract="0.5031718"
                           z3="6.3243"
                           zFract="0.28462196"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.38918"
                           xFract="0.99397867"
                           y3="6.31771"
                           yFract="0.74854384"
                           z3="8.51085"
                           zFract="0.38302655"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26171"
                           xFract="0.50494194"
                           y3="8.42456"
                           yFract="0.99817062"
                           z3="6.34948"
                           zFract="0.28575518"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36071"
                           xFract="0.75363863"
                           y3="2.09238"
                           yFract="0.24791232"
                           z3="6.21248"
                           zFract="0.27958956"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12631"
                           xFract="0.25193246"
                           y3="8.4161"
                           yFract="0.99716825"
                           z3="8.51467"
                           zFract="0.38319847"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22943"
                           xFract="0.5011173"
                           y3="2.10754"
                           yFract="0.24970853"
                           z3="4.23423"
                           zFract="0.19055941"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42909"
                           xFract="0.99870735"
                           y3="2.10947"
                           yFract="0.2499372"
                           z3="4.18416"
                           zFract="0.18830603"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30126"
                           xFract="0.74659479"
                           y3="-0.10904"
                           yFract="-0.01291943"
                           z3="8.65385"
                           zFract="0.3894622"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.17721"
                           xFract="0.25796327"
                           y3="4.26435"
                           yFract="0.50525474"
                           z3="8.50982"
                           zFract="0.3829802"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09675"
                           xFract="0.24843009"
                           y3="6.34279"
                           yFract="0.7515154"
                           z3="6.39128"
                           zFract="0.28763636"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37446"
                           xFract="0.9922346"
                           y3="4.21175"
                           yFract="0.49902251"
                           z3="6.41192"
                           zFract="0.28856526"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41641"
                           xFract="0.99720498"
                           y3="6.34326"
                           yFract="0.75157109"
                           z3="4.22052"
                           zFract="0.18994239"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31945"
                           xFract="0.74875"
                           y3="6.33732"
                           yFract="0.7508673"
                           z3="6.38221"
                           zFract="0.28722817"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.10392"
                           xFract="0.0123128"
                           y3="2.11876"
                           yFract="0.25103791"
                           z3="8.52303"
                           zFract="0.38357471"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07073"
                           xFract="0.24534716"
                           y3="0.01315"
                           yFract="0.00155806"
                           z3="4.23939"
                           zFract="0.19079163"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09684"
                           xFract="0.24844076"
                           y3="2.10846"
                           yFract="0.24981754"
                           z3="6.34744"
                           zFract="0.28566337"/>
                     <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="8.38131"
                           xFract="0.99304621"
                           y3="2.0878"
                           yFract="0.24736967"
                           z3="6.46642"
                           zFract="0.291018"/>
                     <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="2.13444"
                           xFract="0.25289573"
                           y3="0.04083"
                           yFract="0.00483768"
                           z3="6.4657"
                           zFract="0.2909856"/>
                     <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="8.43577"
                           xFract="0.99949882"
                           y3="8.37841"
                           yFract="0.99270261"
                           z3="4.40447"
                           zFract="0.19822097"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.37778"
                           xFract="0.99262796"
                           y3="0.02252"
                           yFract="0.00266825"
                           z3="8.65278"
                           zFract="0.38941404"/>
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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="0.25317299"
                           y3="2.1349"
                           yFract="0.25295024"
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                           zFract="0.19014221"/>
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                           xFract="0.25616232"
                           y3="2.16462"
                           yFract="0.25647156"
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                           zFract="0.38985149"/>
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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="0.50996919"
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                           yFract="0.25024645"
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                           zFract="0.2885324"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.00369787"
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                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.74790403"
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                           yFract="0.25292417"
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                           xFract="0.73786848"
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                           yFract="0.27459479"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00173223"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13936"
                           xFract="0.25347867"
                           y3="4.18819"
                           yFract="0.49623104"
                           z3="6.37065"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.97898578"
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                           xFract="0.2500"
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                           xFract="0.25693957"
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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.37">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75644194"
                           y3="2.09284"
                           yFract="0.24796682"
                           z3="9.86404"
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                           yFract="-0.00094905"
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                           zFract="0.18954005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.99414455"
                           y3="0.00624"
                           yFract="0.00073934"
                           z3="6.44983"
                           zFract="0.29027138"/>
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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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                           x3="6.29555"
                           xFract="0.74591825"
                           y3="4.28784"
                           yFract="0.50803791"
                           z3="8.68023"
                           zFract="0.39064941"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.50200948"
                           y3="6.34622"
                           yFract="0.7519218"
                           z3="8.49241"
                           zFract="0.38219667"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20518"
                           xFract="0.49824408"
                           y3="6.32643"
                           yFract="0.74957701"
                           z3="4.19865"
                           zFract="0.18895815"/>
                     <atom elementType="Ni"
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                           x3="6.33381"
                           xFract="0.75045142"
                           y3="4.2115"
                           yFract="0.49899289"
                           z3="4.15835"
                           zFract="0.18714446"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07243"
                           xFract="0.24554858"
                           y3="4.22455"
                           yFract="0.5005391"
                           z3="4.22536"
                           zFract="0.19016022"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.1970"
                           xFract="0.49727488"
                           y3="2.12601"
                           yFract="0.25189692"
                           z3="8.46754"
                           zFract="0.38107741"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26994"
                           xFract="0.50591706"
                           y3="4.24478"
                           yFract="0.50293602"
                           z3="6.32952"
                           zFract="0.28485689"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="8.38713"
                           xFract="0.99373578"
                           y3="6.31963"
                           yFract="0.74877133"
                           z3="8.51487"
                           zFract="0.38320747"/>
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                           id="a18"
                           x3="4.26597"
                           xFract="0.50544668"
                           y3="8.4248"
                           yFract="0.99819905"
                           z3="6.35548"
                           zFract="0.2860252"/>
                     <atom elementType="Mg"
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                           x3="6.3597"
                           xFract="0.75351896"
                           y3="2.09082"
                           yFract="0.24772749"
                           z3="6.20956"
                           zFract="0.27945815"/>
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                           xFract="0.25162085"
                           y3="8.41558"
                           yFract="0.99710664"
                           z3="8.52207"
                           zFract="0.3835315"/>
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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="2.10742"
                           yFract="0.24969431"
                           z3="4.23755"
                           zFract="0.19070882"/>
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                           xFract="0.99883531"
                           y3="2.1092"
                           yFract="0.24990521"
                           z3="4.18826"
                           zFract="0.18849055"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.30125"
                           xFract="0.7465936"
                           y3="-0.10542"
                           yFract="-0.01249052"
                           z3="8.6535"
                           zFract="0.38944644"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.17646"
                           xFract="0.25787441"
                           y3="4.26911"
                           yFract="0.50581872"
                           z3="8.51606"
                           zFract="0.38326103"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24861611"
                           y3="6.34205"
                           yFract="0.75142773"
                           z3="6.3949"
                           zFract="0.28779928"/>
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                           xFract="0.9922737"
                           y3="4.20868"
                           yFract="0.49865877"
                           z3="6.41863"
                           zFract="0.28886724"/>
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                           xFract="0.99745379"
                           y3="6.34682"
                           yFract="0.75199289"
                           z3="4.2224"
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                           xFract="0.74804976"
                           y3="6.33833"
                           yFract="0.75098697"
                           z3="6.38613"
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                           xFract="0.01150474"
                           y3="2.11918"
                           yFract="0.25108768"
                           z3="8.53605"
                           zFract="0.38416067"/>
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                           xFract="0.24538981"
                           y3="0.01206"
                           yFract="0.00142891"
                           z3="4.24283"
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                     <bond atomRefs2="a16 a54" order="S"/>
                     <bond atomRefs2="a16 a52" order="S"/>
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                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a19 a43" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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="6.38743"
                           xFract="0.7568045"
                           y3="2.09144"
                           yFract="0.24780095"
                           z3="9.85706"
                           zFract="0.44361206"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36895"
                           xFract="0.75461493"
                           y3="-0.00808"
                           yFract="-0.00095735"
                           z3="4.20976"
                           zFract="0.18945815"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39129"
                           xFract="0.99422867"
                           y3="0.00502"
                           yFract="0.00059479"
                           z3="6.45026"
                           zFract="0.29029073"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29371"
                           xFract="0.74570024"
                           y3="4.28572"
                           yFract="0.50778673"
                           z3="8.67874"
                           zFract="0.39058236"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23567"
                           xFract="0.50185664"
                           y3="6.34611"
                           yFract="0.75190877"
                           z3="8.48941"
                           zFract="0.38206166"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20427"
                           xFract="0.49813626"
                           y3="6.32617"
                           yFract="0.74954621"
                           z3="4.19839"
                           zFract="0.18894644"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33372"
                           xFract="0.75044076"
                           y3="4.21301"
                           yFract="0.4991718"
                           z3="4.15872"
                           zFract="0.18716112"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07153"
                           xFract="0.24544194"
                           y3="4.22412"
                           yFract="0.50048815"
                           z3="4.22456"
                           zFract="0.19012421"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19334"
                           xFract="0.49684123"
                           y3="2.12658"
                           yFract="0.25196445"
                           z3="8.46494"
                           zFract="0.3809604"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26882"
                           xFract="0.50578436"
                           y3="4.24537"
                           yFract="0.50300592"
                           z3="6.32828"
                           zFract="0.28480108"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.38785"
                           xFract="0.99382109"
                           y3="6.31913"
                           yFract="0.74871209"
                           z3="8.51378"
                           zFract="0.38315842"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26436"
                           xFract="0.50525592"
                           y3="8.42467"
                           yFract="0.99818365"
                           z3="6.35388"
                           zFract="0.2859532"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36009"
                           xFract="0.75356517"
                           y3="2.09141"
                           yFract="0.24779739"
                           z3="6.21027"
                           zFract="0.2794901"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12436"
                           xFract="0.25170142"
                           y3="8.41557"
                           yFract="0.99710545"
                           z3="8.51993"
                           zFract="0.38343519"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23084"
                           xFract="0.50128436"
                           y3="2.10749"
                           yFract="0.24970261"
                           z3="4.2365"
                           zFract="0.19066157"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42983"
                           xFract="0.99879502"
                           y3="2.10931"
                           yFract="0.24991825"
                           z3="4.18702"
                           zFract="0.18843474"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30117"
                           xFract="0.74658412"
                           y3="-0.10682"
                           yFract="-0.0126564"
                           z3="8.65363"
                           zFract="0.3894523"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.17662"
                           xFract="0.25789336"
                           y3="4.26769"
                           yFract="0.50565047"
                           z3="8.51446"
                           zFract="0.38318902"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09776"
                           xFract="0.24854976"
                           y3="6.34232"
                           yFract="0.75145972"
                           z3="6.39375"
                           zFract="0.28774752"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37471"
                           xFract="0.99226422"
                           y3="4.20981"
                           yFract="0.49879265"
                           z3="6.41667"
                           zFract="0.28877903"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41775"
                           xFract="0.99736374"
                           y3="6.34546"
                           yFract="0.75183175"
                           z3="4.22191"
                           zFract="0.19000495"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31554"
                           xFract="0.74828673"
                           y3="6.3379"
                           yFract="0.75093602"
                           z3="6.38488"
                           zFract="0.28734833"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.09922"
                           xFract="0.01175592"
                           y3="2.11894"
                           yFract="0.25105924"
                           z3="8.53225"
                           zFract="0.38398965"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07104"
                           xFract="0.24538389"
                           y3="0.0124"
                           yFract="0.00146919"
                           z3="4.24183"
                           zFract="0.19090144"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09594"
                           xFract="0.24833412"
                           y3="2.11026"
                           yFract="0.25003081"
                           z3="6.35726"
                           zFract="0.28610531"/>
                     <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="8.38033"
                           xFract="0.99293009"
                           y3="2.08849"
                           yFract="0.24745142"
                           z3="6.47504"
                           zFract="0.29140594"/>
                     <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="2.13461"
                           xFract="0.25291588"
                           y3="0.04069"
                           yFract="0.00482109"
                           z3="6.46738"
                           zFract="0.29106121"/>
                     <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="8.43543"
                           xFract="0.99945853"
                           y3="8.37302"
                           yFract="0.99206398"
                           z3="4.40591"
                           zFract="0.19828578"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.38014"
                           xFract="0.99290758"
                           y3="0.01913"
                           yFract="0.00226659"
                           z3="8.65429"
                           zFract="0.389482"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25267299"
                           y3="2.1367"
                           yFract="0.25316351"
                           z3="4.23013"
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                           xFract="0.25562678"
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                           yFract="0.25625118"
                           z3="8.6652"
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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="0.51014692"
                           y3="2.11226"
                           yFract="0.25026777"
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                           zFract="0.28893609"/>
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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="0.74880213"
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                           yFract="0.00340284"
                           z3="6.25554"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50036019"
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                           yFract="0.98170379"
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                           xFract="0.50335664"
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                           yFract="0.0029609"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.31587"
                           xFract="0.74832583"
                           y3="2.13357"
                           yFract="0.25279265"
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                           zFract="0.18856886"/>
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                           xFract="0.73821801"
                           y3="2.31308"
                           yFract="0.27406161"
                           z3="8.92168"
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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="0.01268"
                           xFract="0.00150237"
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                           yFract="0.75130213"
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                           zFract="0.29075068"/>
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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="2.13979"
                           xFract="0.25352962"
                           y3="4.19045"
                           yFract="0.49649882"
                           z3="6.37752"
                           zFract="0.2870171"/>
                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.40">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75643602"
                           y3="2.09327"
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                           z3="9.87357"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.99423104"
                           y3="0.0056"
                           yFract="0.00066351"
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                           yFract="0.2500"
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                           y3="4.28487"
                           yFract="0.50768602"
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                           yFract="0.7500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.75186967"
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                           y3="6.32614"
                           yFract="0.74954265"
                           z3="4.19885"
                           zFract="0.18896715"/>
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                           xFract="0.75045261"
                           y3="4.21239"
                           yFract="0.49909834"
                           z3="4.15965"
                           zFract="0.18720297"/>
                     <atom elementType="Mg"
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                           x3="2.07237"
                           xFract="0.24554147"
                           y3="4.22472"
                           yFract="0.50055924"
                           z3="4.22607"
                           zFract="0.19019217"/>
                     <atom elementType="Mg"
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                           x3="4.19563"
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                           y3="2.1258"
                           yFract="0.25187204"
                           z3="8.46814"
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                           y3="4.24476"
                           yFract="0.50293365"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="6.31987"
                           yFract="0.74879976"
                           z3="8.51523"
                           zFract="0.38322367"/>
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                           xFract="0.50531398"
                           y3="8.42461"
                           yFract="0.99817654"
                           z3="6.35611"
                           zFract="0.28605356"/>
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                           xFract="0.75355569"
                           y3="2.09124"
                           yFract="0.24777725"
                           z3="6.20902"
                           zFract="0.27943384"/>
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                           xFract="0.25157938"
                           y3="8.41503"
                           yFract="0.99704147"
                           z3="8.52228"
                           zFract="0.38354095"/>
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                           xFract="0.0000"
                           y3="2.1100"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24970498"
                           z3="4.23737"
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                           y3="2.10931"
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                           xFract="0.0000"
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                           y3="2.1100"
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                           xFract="0.74655924"
                           y3="-0.10648"
                           yFract="-0.01261611"
                           z3="8.65358"
                           zFract="0.38945005"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25784834"
                           y3="4.26911"
                           yFract="0.50581872"
                           z3="8.51692"
                           zFract="0.38329973"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.75144668"
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                           y3="4.20938"
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                           z3="6.41877"
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                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
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                     <bond atomRefs2="a21 a42" order="S"/>
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                     <bond atomRefs2="a28 a58" order="S"/>
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                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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="6.37531"
                           xFract="0.75536848"
                           y3="2.10214"
                           yFract="0.24906872"
                           z3="9.89725"
                           zFract="0.44542079"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36788"
                           xFract="0.75448815"
                           y3="-0.01047"
                           yFract="-0.00124052"
                           z3="4.21192"
                           zFract="0.18955536"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39283"
                           xFract="0.99441114"
                           y3="0.0049"
                           yFract="0.00058057"
                           z3="6.45234"
                           zFract="0.29038434"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29387"
                           xFract="0.74571919"
                           y3="4.27821"
                           yFract="0.50689692"
                           z3="8.69024"
                           zFract="0.39109991"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23808"
                           xFract="0.50214218"
                           y3="6.34429"
                           yFract="0.75169313"
                           z3="8.49759"
                           zFract="0.38242979"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20414"
                           xFract="0.49812085"
                           y3="6.32553"
                           yFract="0.74947038"
                           z3="4.20018"
                           zFract="0.189027"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33401"
                           xFract="0.75047512"
                           y3="4.21364"
                           yFract="0.49924645"
                           z3="4.16387"
                           zFract="0.18739289"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07344"
                           xFract="0.24566825"
                           y3="4.22577"
                           yFract="0.50068365"
                           z3="4.23004"
                           zFract="0.19037084"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19593"
                           xFract="0.4971481"
                           y3="2.12424"
                           yFract="0.2516872"
                           z3="8.47475"
                           zFract="0.38140189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26878"
                           xFract="0.50577962"
                           y3="4.24379"
                           yFract="0.50281872"
                           z3="6.33678"
                           zFract="0.28518362"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.38748"
                           xFract="0.99377725"
                           y3="6.32143"
                           yFract="0.7489846"
                           z3="8.51815"
                           zFract="0.38335509"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26316"
                           xFract="0.50511374"
                           y3="8.42411"
                           yFract="0.9981173"
                           z3="6.36113"
                           zFract="0.28627948"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36054"
                           xFract="0.75361848"
                           y3="2.09189"
                           yFract="0.24785427"
                           z3="6.20636"
                           zFract="0.27931413"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12113"
                           xFract="0.25131872"
                           y3="8.41328"
                           yFract="0.99683412"
                           z3="8.52618"
                           zFract="0.38371647"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23009"
                           xFract="0.5011955"
                           y3="2.10766"
                           yFract="0.24972275"
                           z3="4.23859"
                           zFract="0.19075563"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43074"
                           xFract="0.99890284"
                           y3="2.1096"
                           yFract="0.24995261"
                           z3="4.19002"
                           zFract="0.18856976"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30029"
                           xFract="0.74647986"
                           y3="-0.10773"
                           yFract="-0.01276422"
                           z3="8.65396"
                           zFract="0.38946715"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.17517"
                           xFract="0.25772156"
                           y3="4.27103"
                           yFract="0.50604621"
                           z3="8.52267"
                           zFract="0.38355851"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09767"
                           xFract="0.2485391"
                           y3="6.34246"
                           yFract="0.7514763"
                           z3="6.39615"
                           zFract="0.28785554"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.3751"
                           xFract="0.99231043"
                           y3="4.21028"
                           yFract="0.49884834"
                           z3="6.42259"
                           zFract="0.28904545"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41762"
                           xFract="0.99734834"
                           y3="6.34426"
                           yFract="0.75168957"
                           z3="4.22442"
                           zFract="0.19011791"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3141"
                           xFract="0.74811611"
                           y3="6.3369"
                           yFract="0.75081754"
                           z3="6.38732"
                           zFract="0.28745815"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.09476"
                           xFract="0.01122749"
                           y3="2.11793"
                           yFract="0.25093957"
                           z3="8.54373"
                           zFract="0.3845063"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07205"
                           xFract="0.24550355"
                           y3="0.0121"
                           yFract="0.00143365"
                           z3="4.24503"
                           zFract="0.19104545"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09442"
                           xFract="0.24815403"
                           y3="2.11105"
                           yFract="0.25012441"
                           z3="6.36933"
                           zFract="0.28664851"/>
                     <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="8.37733"
                           xFract="0.99257464"
                           y3="2.09022"
                           yFract="0.2476564"
                           z3="6.48611"
                           zFract="0.29190414"/>
                     <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="2.13396"
                           xFract="0.25283886"
                           y3="0.03922"
                           yFract="0.00464692"
                           z3="6.47089"
                           zFract="0.29121917"/>
                     <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="8.43405"
                           xFract="0.99929502"
                           y3="8.37138"
                           yFract="0.99186967"
                           z3="4.40787"
                           zFract="0.19837399"/>
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                           x3="8.38216"
                           xFract="0.99314692"
                           y3="0.01241"
                           yFract="0.00147038"
                           z3="8.65601"
                           zFract="0.38955941"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25189218"
                           y3="2.13898"
                           yFract="0.25343365"
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                           zFract="0.19059361"/>
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                           y3="2.16164"
                           yFract="0.25611848"
                           z3="8.66776"
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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="0.51070616"
                           y3="2.11042"
                           yFract="0.25004976"
                           z3="6.43062"
                           zFract="0.28940684"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74877014"
                           y3="0.02663"
                           yFract="0.00315521"
                           z3="6.26064"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5002737"
                           y3="8.28495"
                           yFract="0.98162915"
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                           xFract="0.50332109"
                           y3="0.02151"
                           yFract="0.00254858"
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                           zFract="0.38408371"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.74917299"
                           y3="2.13268"
                           yFract="0.2526872"
                           z3="4.19089"
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                           x3="6.23618"
                           xFract="0.73888389"
                           y3="2.31389"
                           yFract="0.27415758"
                           z3="8.94679"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.43">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a34 a63" order="S"/>
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                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
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                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
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                     <bond atomRefs2="a40 a56" order="S"/>
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                     <bond atomRefs2="a41 a53" 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.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.35803"
                           xFract="0.75332109"
                           y3="2.12114"
                           yFract="0.25131991"
                           z3="9.93511"
                           zFract="0.44712466"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36618"
                           xFract="0.75428673"
                           y3="-0.01394"
                           yFract="-0.00165166"
                           z3="4.21365"
                           zFract="0.18963321"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39516"
                           xFract="0.9946872"
                           y3="0.00321"
                           yFract="0.00038033"
                           z3="6.45675"
                           zFract="0.29058281"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29336"
                           xFract="0.74565877"
                           y3="4.27124"
                           yFract="0.50607109"
                           z3="8.70633"
                           zFract="0.39182403"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24009"
                           xFract="0.50238033"
                           y3="6.34134"
                           yFract="0.7513436"
                           z3="8.50657"
                           zFract="0.38283393"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20314"
                           xFract="0.49800237"
                           y3="6.32461"
                           yFract="0.74936137"
                           z3="4.20307"
                           zFract="0.18915707"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33391"
                           xFract="0.75046327"
                           y3="4.21687"
                           yFract="0.49962915"
                           z3="4.1707"
                           zFract="0.18770027"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07463"
                           xFract="0.24580924"
                           y3="4.22688"
                           yFract="0.50081517"
                           z3="4.23724"
                           zFract="0.19069487"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19517"
                           xFract="0.49705806"
                           y3="2.12124"
                           yFract="0.25133175"
                           z3="8.48671"
                           zFract="0.38194014"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26785"
                           xFract="0.50566943"
                           y3="4.24243"
                           yFract="0.50265758"
                           z3="6.3489"
                           zFract="0.28572907"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.38693"
                           xFract="0.99371209"
                           y3="6.32338"
                           yFract="0.74921564"
                           z3="8.52384"
                           zFract="0.38361116"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25987"
                           xFract="0.50472393"
                           y3="8.42302"
                           yFract="0.99798815"
                           z3="6.37053"
                           zFract="0.28670252"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36169"
                           xFract="0.75375474"
                           y3="2.09273"
                           yFract="0.24795379"
                           z3="6.2024"
                           zFract="0.27913591"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11776"
                           xFract="0.25091943"
                           y3="8.41002"
                           yFract="0.99644787"
                           z3="8.53256"
                           zFract="0.3840036"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2277"
                           xFract="0.50091232"
                           y3="2.10794"
                           yFract="0.24975592"
                           z3="4.24094"
                           zFract="0.19086139"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43221"
                           xFract="0.99907701"
                           y3="2.11026"
                           yFract="0.25003081"
                           z3="4.19304"
                           zFract="0.18870567"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29935"
                           xFract="0.74636848"
                           y3="-0.11073"
                           yFract="-0.01311967"
                           z3="8.65545"
                           zFract="0.3895342"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.17283"
                           xFract="0.25744431"
                           y3="4.27363"
                           yFract="0.50635427"
                           z3="8.53343"
                           zFract="0.38404275"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.0969"
                           xFract="0.24844787"
                           y3="6.34311"
                           yFract="0.75155332"
                           z3="6.39927"
                           zFract="0.28799595"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37529"
                           xFract="0.99233294"
                           y3="4.21238"
                           yFract="0.49909716"
                           z3="6.42989"
                           zFract="0.28937399"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41623"
                           xFract="0.99718365"
                           y3="6.34124"
                           yFract="0.75133175"
                           z3="4.22756"
                           zFract="0.19025923"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31456"
                           xFract="0.74817062"
                           y3="6.33471"
                           yFract="0.75055806"
                           z3="6.39104"
                           zFract="0.28762556"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.08998"
                           xFract="0.01066114"
                           y3="2.11609"
                           yFract="0.25072156"
                           z3="8.5567"
                           zFract="0.38509001"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07312"
                           xFract="0.24563033"
                           y3="0.01286"
                           yFract="0.0015237"
                           z3="4.24859"
                           zFract="0.19120567"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09235"
                           xFract="0.24790877"
                           y3="2.11113"
                           yFract="0.25013389"
                           z3="6.38227"
                           zFract="0.28723087"/>
                     <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="8.37352"
                           xFract="0.99212322"
                           y3="2.09235"
                           yFract="0.24790877"
                           z3="6.49937"
                           zFract="0.2925009"/>
                     <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="2.13282"
                           xFract="0.25270379"
                           y3="0.0374"
                           yFract="0.00443128"
                           z3="6.47563"
                           zFract="0.29143249"/>
                     <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="8.43277"
                           xFract="0.99914336"
                           y3="8.3726"
                           yFract="0.99201422"
                           z3="4.41025"
                           zFract="0.1984811"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.99334005"
                           y3="0.00475"
                           yFract="0.0005628"
                           z3="8.65826"
                           zFract="0.38966067"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25097156"
                           y3="2.14095"
                           yFract="0.25366706"
                           z3="4.2402"
                           zFract="0.19082808"/>
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                           x3="2.15621"
                           xFract="0.25547512"
                           y3="2.16093"
                           yFract="0.25603436"
                           z3="8.6705"
                           zFract="0.39021152"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.31609"
                           xFract="0.51138507"
                           y3="2.10776"
                           yFract="0.2497346"
                           z3="6.44118"
                           zFract="0.28988209"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74877488"
                           y3="0.0257"
                           yFract="0.00304502"
                           z3="6.26635"
                           zFract="0.28201395"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50020498"
                           y3="8.28411"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a41 a53" 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.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.34959"
                           xFract="0.75232109"
                           y3="2.13712"
                           yFract="0.25321327"
                           z3="9.95888"
                           zFract="0.44819442"/>
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                           x3="6.36454"
                           xFract="0.75409242"
                           y3="-0.01513"
                           yFract="-0.00179265"
                           z3="4.21521"
                           zFract="0.18970342"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="8.39429"
                           xFract="0.99458412"
                           y3="0.00128"
                           yFract="0.00015166"
                           z3="6.46264"
                           zFract="0.29084788"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a6"
                           x3="6.29661"
                           xFract="0.74604384"
                           y3="4.28607"
                           yFract="0.5078282"
                           z3="8.7179"
                           zFract="0.39234473"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.23922"
                           xFract="0.50227725"
                           y3="6.33899"
                           yFract="0.75106517"
                           z3="8.51011"
                           zFract="0.38299325"/>
                     <atom elementType="Ni"
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                           x3="4.20258"
                           xFract="0.49793602"
                           y3="6.32483"
                           yFract="0.74938744"
                           z3="4.20637"
                           zFract="0.18930558"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33198"
                           xFract="0.7502346"
                           y3="4.22154"
                           yFract="0.50018246"
                           z3="4.17006"
                           zFract="0.18767147"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07209"
                           xFract="0.24550829"
                           y3="4.22411"
                           yFract="0.50048697"
                           z3="4.23999"
                           zFract="0.19081863"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19108"
                           xFract="0.49657346"
                           y3="2.1194"
                           yFract="0.25111374"
                           z3="8.49188"
                           zFract="0.38217282"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2678"
                           xFract="0.50566351"
                           y3="4.24334"
                           yFract="0.5027654"
                           z3="6.35772"
                           zFract="0.28612601"/>
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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"
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                           x3="8.38513"
                           xFract="0.99349882"
                           y3="6.32055"
                           yFract="0.74888033"
                           z3="8.52813"
                           zFract="0.38380423"/>
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                           id="a18"
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                           xFract="0.50449882"
                           y3="8.42193"
                           yFract="0.997859"
                           z3="6.37594"
                           zFract="0.28694599"/>
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                           x3="6.36293"
                           xFract="0.75390166"
                           y3="2.09175"
                           yFract="0.24783768"
                           z3="6.20395"
                           zFract="0.27920567"/>
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                           xFract="0.25105213"
                           y3="8.40828"
                           yFract="0.99624171"
                           z3="8.5327"
                           zFract="0.3840099"/>
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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="0.50055569"
                           y3="2.10813"
                           yFract="0.24977844"
                           z3="4.2427"
                           zFract="0.19094059"/>
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                           x3="8.43399"
                           xFract="0.99928791"
                           y3="2.11109"
                           yFract="0.25012915"
                           z3="4.1936"
                           zFract="0.18873087"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.30005"
                           xFract="0.74645142"
                           y3="-0.11463"
                           yFract="-0.01358175"
                           z3="8.65973"
                           zFract="0.38972682"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.17015"
                           xFract="0.25712678"
                           y3="4.27089"
                           yFract="0.50602962"
                           z3="8.53945"
                           zFract="0.38431368"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24837559"
                           y3="6.34406"
                           yFract="0.75166588"
                           z3="6.40272"
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                           xFract="0.99221919"
                           y3="4.21469"
                           yFract="0.49937085"
                           z3="6.43467"
                           zFract="0.28958911"/>
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                           y3="6.3397"
                           yFract="0.75114929"
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                           xFract="0.74858649"
                           y3="6.33235"
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                     <bond atomRefs2="a35 a43" 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.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.34743"
                           xFract="0.75206517"
                           y3="2.14253"
                           yFract="0.25385427"
                           z3="9.96697"
                           zFract="0.44855851"/>
                     <atom elementType="Ni"
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                           x3="6.3642"
                           xFract="0.75405213"
                           y3="-0.0147"
                           yFract="-0.00174171"
                           z3="4.21586"
                           zFract="0.18973267"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39379"
                           xFract="0.99452488"
                           y3="0.00171"
                           yFract="0.00020261"
                           z3="6.46397"
                           zFract="0.29090774"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29684"
                           xFract="0.74607109"
                           y3="4.28332"
                           yFract="0.50750237"
                           z3="8.72176"
                           zFract="0.39251845"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23842"
                           xFract="0.50218246"
                           y3="6.33847"
                           yFract="0.75100355"
                           z3="8.51147"
                           zFract="0.38305446"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20244"
                           xFract="0.49791943"
                           y3="6.32441"
                           yFract="0.74933768"
                           z3="4.20717"
                           zFract="0.18934158"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3313"
                           xFract="0.75015403"
                           y3="4.22096"
                           yFract="0.50011374"
                           z3="4.1699"
                           zFract="0.18766427"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07195"
                           xFract="0.24549171"
                           y3="4.22342"
                           yFract="0.50040521"
                           z3="4.24048"
                           zFract="0.19084068"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19186"
                           xFract="0.49666588"
                           y3="2.11924"
                           yFract="0.25109479"
                           z3="8.49281"
                           zFract="0.38221467"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26822"
                           xFract="0.50571327"
                           y3="4.2432"
                           yFract="0.50274882"
                           z3="6.35971"
                           zFract="0.28621557"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.38587"
                           xFract="0.99358649"
                           y3="6.31964"
                           yFract="0.74877251"
                           z3="8.52965"
                           zFract="0.38387264"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25826"
                           xFract="0.50453318"
                           y3="8.42195"
                           yFract="0.99786137"
                           z3="6.37711"
                           zFract="0.28699865"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36301"
                           xFract="0.75391114"
                           y3="2.09162"
                           yFract="0.24782227"
                           z3="6.20426"
                           zFract="0.27921962"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11952"
                           xFract="0.25112796"
                           y3="8.40803"
                           yFract="0.99621209"
                           z3="8.53285"
                           zFract="0.38401665"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22457"
                           xFract="0.50054147"
                           y3="2.10834"
                           yFract="0.24980332"
                           z3="4.24346"
                           zFract="0.1909748"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43404"
                           xFract="0.99929384"
                           y3="2.11137"
                           yFract="0.25016232"
                           z3="4.19394"
                           zFract="0.18874617"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30018"
                           xFract="0.74646682"
                           y3="-0.11476"
                           yFract="-0.01359716"
                           z3="8.66198"
                           zFract="0.38982808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16953"
                           xFract="0.25705332"
                           y3="4.26942"
                           yFract="0.50585545"
                           z3="8.54069"
                           zFract="0.38436949"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09685"
                           xFract="0.24844194"
                           y3="6.34382"
                           yFract="0.75163744"
                           z3="6.40367"
                           zFract="0.28819397"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37394"
                           xFract="0.99217299"
                           y3="4.21426"
                           yFract="0.49931991"
                           z3="6.43587"
                           zFract="0.28964311"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41289"
                           xFract="0.99678791"
                           y3="6.3402"
                           yFract="0.75120853"
                           z3="4.22807"
                           zFract="0.19028218"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31875"
                           xFract="0.74866706"
                           y3="6.33182"
                           yFract="0.75021564"
                           z3="6.39826"
                           zFract="0.2879505"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.08584"
                           xFract="0.01017062"
                           y3="2.1132"
                           yFract="0.25037915"
                           z3="8.56207"
                           zFract="0.38533168"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.0720"
                           xFract="0.24549763"
                           y3="0.01691"
                           yFract="0.00200355"
                           z3="4.24864"
                           zFract="0.19120792"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.0898"
                           xFract="0.24760664"
                           y3="2.10986"
                           yFract="0.24998341"
                           z3="6.38301"
                           zFract="0.28726418"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="8.37405"
                           xFract="0.99218602"
                           y3="2.09199"
                           yFract="0.24786611"
                           z3="6.5084"
                           zFract="0.29290729"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1318"
                           xFract="0.25258294"
                           y3="0.0373"
                           yFract="0.00441943"
                           z3="6.4796"
                           zFract="0.29161116"/>
                     <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="8.43516"
                           xFract="0.99942654"
                           y3="8.37882"
                           yFract="0.99275118"
                           z3="4.41237"
                           zFract="0.19857651"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.38309"
                           xFract="0.99325711"
                           y3="0.00506"
                           yFract="0.00059953"
                           z3="8.66166"
                           zFract="0.38981368"/>
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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="0.25071919"
                           y3="2.13823"
                           yFract="0.25334479"
                           z3="4.2420"
                           zFract="0.19090909"/>
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                           xFract="0.25593246"
                           y3="2.16151"
                           yFract="0.25610308"
                           z3="8.67274"
                           zFract="0.39031233"/>
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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="4.31428"
                           xFract="0.51117062"
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                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.34424"
                           xFract="0.7516872"
                           y3="2.15049"
                           yFract="0.25479739"
                           z3="9.97609"
                           zFract="0.44896895"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36376"
                           xFract="0.7540"
                           y3="-0.01403"
                           yFract="-0.00166232"
                           z3="4.21675"
                           zFract="0.18977273"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39313"
                           xFract="0.99444668"
                           y3="0.00236"
                           yFract="0.00027962"
                           z3="6.46569"
                           zFract="0.29098515"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29704"
                           xFract="0.74609479"
                           y3="4.27929"
                           yFract="0.50702488"
                           z3="8.72692"
                           zFract="0.39275068"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2373"
                           xFract="0.50204976"
                           y3="6.33777"
                           yFract="0.75092062"
                           z3="8.51343"
                           zFract="0.38314266"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20227"
                           xFract="0.49789929"
                           y3="6.3238"
                           yFract="0.7492654"
                           z3="4.20822"
                           zFract="0.18938884"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33041"
                           xFract="0.75004858"
                           y3="4.21995"
                           yFract="0.49999408"
                           z3="4.16972"
                           zFract="0.18765617"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.0719"
                           xFract="0.24548578"
                           y3="4.22255"
                           yFract="0.50030213"
                           z3="4.24114"
                           zFract="0.19087039"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19311"
                           xFract="0.49681398"
                           y3="2.11907"
                           yFract="0.25107464"
                           z3="8.49397"
                           zFract="0.38226688"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26884"
                           xFract="0.50578673"
                           y3="4.24298"
                           yFract="0.50272275"
                           z3="6.36233"
                           zFract="0.28633348"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.38704"
                           xFract="0.99372512"
                           y3="6.31841"
                           yFract="0.74862678"
                           z3="8.53177"
                           zFract="0.38396805"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25879"
                           xFract="0.50459597"
                           y3="8.42202"
                           yFract="0.99786967"
                           z3="6.37861"
                           zFract="0.28706616"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36309"
                           xFract="0.75392062"
                           y3="2.09149"
                           yFract="0.24780687"
                           z3="6.20457"
                           zFract="0.27923357"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12042"
                           xFract="0.2512346"
                           y3="8.40775"
                           yFract="0.99617891"
                           z3="8.53314"
                           zFract="0.3840297"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22453"
                           xFract="0.50053673"
                           y3="2.10864"
                           yFract="0.24983886"
                           z3="4.24451"
                           zFract="0.19102205"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43404"
                           xFract="0.99929384"
                           y3="2.11176"
                           yFract="0.25020853"
                           z3="4.19442"
                           zFract="0.18876778"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30033"
                           xFract="0.7464846"
                           y3="-0.11479"
                           yFract="-0.01360071"
                           z3="8.66527"
                           zFract="0.38997615"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16869"
                           xFract="0.25695379"
                           y3="4.26728"
                           yFract="0.5056019"
                           z3="8.54234"
                           zFract="0.38444374"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09773"
                           xFract="0.24854621"
                           y3="6.34339"
                           yFract="0.75158649"
                           z3="6.40495"
                           zFract="0.28825158"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37341"
                           xFract="0.99211019"
                           y3="4.21353"
                           yFract="0.49923341"
                           z3="6.43749"
                           zFract="0.28971602"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.4123"
                           xFract="0.99671801"
                           y3="6.34098"
                           yFract="0.75130095"
                           z3="4.22771"
                           zFract="0.19026598"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31962"
                           xFract="0.74877014"
                           y3="6.33109"
                           yFract="0.75012915"
                           z3="6.40005"
                           zFract="0.28803105"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.08393"
                           xFract="0.00994431"
                           y3="2.11181"
                           yFract="0.25021445"
                           z3="8.5639"
                           zFract="0.38541404"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07158"
                           xFract="0.24544787"
                           y3="0.01756"
                           yFract="0.00208057"
                           z3="4.24837"
                           zFract="0.19119577"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08887"
                           xFract="0.24749645"
                           y3="2.10959"
                           yFract="0.24995142"
                           z3="6.38254"
                           zFract="0.28724302"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="8.37463"
                           xFract="0.99225474"
                           y3="2.09138"
                           yFract="0.24779384"
                           z3="6.51121"
                           zFract="0.29303375"/>
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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="2.1316"
                           xFract="0.25255924"
                           y3="0.03685"
                           yFract="0.00436611"
                           z3="6.48111"
                           zFract="0.29167912"/>
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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="8.43577"
                           xFract="0.99949882"
                           y3="8.3800"
                           yFract="0.992891"
                           z3="4.41356"
                           zFract="0.19863006"/>
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                           xFract="0.99324171"
                           y3="0.00474"
                           yFract="0.00056161"
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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.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>
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                           xFract="0.75124052"
                           y3="2.15984"
                           yFract="0.25590521"
                           z3="9.98175"
                           zFract="0.44922367"/>
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                           x3="6.36334"
                           xFract="0.75395024"
                           y3="-0.01318"
                           yFract="-0.00156161"
                           z3="4.21768"
                           zFract="0.18981458"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39248"
                           xFract="0.99436967"
                           y3="0.00318"
                           yFract="0.00037678"
                           z3="6.46726"
                           zFract="0.29105581"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29704"
                           xFract="0.74609479"
                           y3="4.27462"
                           yFract="0.50647156"
                           z3="8.73208"
                           zFract="0.3929829"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23614"
                           xFract="0.50191232"
                           y3="6.33704"
                           yFract="0.75083412"
                           z3="8.51566"
                           zFract="0.38324302"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20217"
                           xFract="0.49788744"
                           y3="6.3231"
                           yFract="0.74918246"
                           z3="4.20925"
                           zFract="0.18943519"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32959"
                           xFract="0.74995142"
                           y3="4.21846"
                           yFract="0.49981754"
                           z3="4.16962"
                           zFract="0.18765167"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07211"
                           xFract="0.24551066"
                           y3="4.22178"
                           yFract="0.5002109"
                           z3="4.24177"
                           zFract="0.19089874"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19476"
                           xFract="0.49700948"
                           y3="2.11898"
                           yFract="0.25106398"
                           z3="8.49497"
                           zFract="0.38231188"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26957"
                           xFract="0.50587322"
                           y3="4.24268"
                           yFract="0.5026872"
                           z3="6.36484"
                           zFract="0.28644644"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.38857"
                           xFract="0.9939064"
                           y3="6.31714"
                           yFract="0.7484763"
                           z3="8.53401"
                           zFract="0.38406886"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25959"
                           xFract="0.50469076"
                           y3="8.42214"
                           yFract="0.99788389"
                           z3="6.3800"
                           zFract="0.28712871"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36309"
                           xFract="0.75392062"
                           y3="2.09144"
                           yFract="0.24780095"
                           z3="6.20469"
                           zFract="0.27923897"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12139"
                           xFract="0.25134953"
                           y3="8.40759"
                           yFract="0.99615995"
                           z3="8.53358"
                           zFract="0.3840495"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22473"
                           xFract="0.50056043"
                           y3="2.10897"
                           yFract="0.24987796"
                           z3="4.24564"
                           zFract="0.19107291"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43389"
                           xFract="0.99927607"
                           y3="2.1122"
                           yFract="0.25026066"
                           z3="4.19496"
                           zFract="0.18879208"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30046"
                           xFract="0.7465"
                           y3="-0.11454"
                           yFract="-0.01357109"
                           z3="8.66914"
                           zFract="0.39015032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16784"
                           xFract="0.25685308"
                           y3="4.26478"
                           yFract="0.50530569"
                           z3="8.54392"
                           zFract="0.38451485"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09886"
                           xFract="0.24868009"
                           y3="6.34272"
                           yFract="0.75150711"
                           z3="6.40626"
                           zFract="0.28831053"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37285"
                           xFract="0.99204384"
                           y3="4.2125"
                           yFract="0.49911137"
                           z3="6.43912"
                           zFract="0.28978938"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41183"
                           xFract="0.99666232"
                           y3="6.34198"
                           yFract="0.75141943"
                           z3="4.22731"
                           zFract="0.19024797"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32044"
                           xFract="0.7488673"
                           y3="6.33036"
                           yFract="0.75004265"
                           z3="6.40187"
                           zFract="0.28811296"/>
                     <atom elementType="Zn"
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                           xFract="0.00970379"
                           y3="2.1102"
                           yFract="0.2500237"
                           z3="8.5660"
                           zFract="0.38550855"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07118"
                           xFract="0.24540047"
                           y3="0.01797"
                           yFract="0.00212915"
                           z3="4.2481"
                           zFract="0.19118362"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a41"
                           x3="2.08788"
                           xFract="0.24737915"
                           y3="2.10932"
                           yFract="0.24991943"
                           z3="6.3820"
                           zFract="0.28721872"/>
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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="8.37516"
                           xFract="0.99231754"
                           y3="2.09061"
                           yFract="0.24770261"
                           z3="6.51414"
                           zFract="0.29316562"/>
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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="2.13146"
                           xFract="0.25254265"
                           y3="0.03629"
                           yFract="0.00429976"
                           z3="6.48278"
                           zFract="0.29175428"/>
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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="8.4363"
                           xFract="0.99956161"
                           y3="8.38107"
                           yFract="0.99301777"
                           z3="4.4150"
                           zFract="0.19869487"/>
                     <atom elementType="O"
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                           xFract="0.99323104"
                           y3="0.00434"
                           yFract="0.00051422"
                           z3="8.66511"
                           zFract="0.38996895"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
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                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33944"
                           xFract="0.75111848"
                           y3="2.16265"
                           yFract="0.25623815"
                           z3="9.98366"
                           zFract="0.44930963"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36326"
                           xFract="0.75394076"
                           y3="-0.01297"
                           yFract="-0.00153673"
                           z3="4.21785"
                           zFract="0.18982223"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39243"
                           xFract="0.99436374"
                           y3="0.00323"
                           yFract="0.0003827"
                           z3="6.46752"
                           zFract="0.29106751"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29696"
                           xFract="0.74608531"
                           y3="4.2749"
                           yFract="0.50650474"
                           z3="8.73291"
                           zFract="0.39302025"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23601"
                           xFract="0.50189692"
                           y3="6.33679"
                           yFract="0.7508045"
                           z3="8.51642"
                           zFract="0.38327723"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20225"
                           xFract="0.49789692"
                           y3="6.3230"
                           yFract="0.74917062"
                           z3="4.20947"
                           zFract="0.18944509"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32957"
                           xFract="0.74994905"
                           y3="4.21802"
                           yFract="0.4997654"
                           z3="4.16973"
                           zFract="0.18765662"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07238"
                           xFract="0.24554265"
                           y3="4.22176"
                           yFract="0.50020853"
                           z3="4.24195"
                           zFract="0.19090684"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19517"
                           xFract="0.49705806"
                           y3="2.11901"
                           yFract="0.25106754"
                           z3="8.49513"
                           zFract="0.38231908"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.26978"
                           xFract="0.5058981"
                           y3="4.24263"
                           yFract="0.50268128"
                           z3="6.36529"
                           zFract="0.2864667"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.38909"
                           xFract="0.99396801"
                           y3="6.31684"
                           yFract="0.74844076"
                           z3="8.53459"
                           zFract="0.38409496"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2599"
                           xFract="0.50472749"
                           y3="8.42209"
                           yFract="0.99787796"
                           z3="6.38021"
                           zFract="0.28713816"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36308"
                           xFract="0.75391943"
                           y3="2.09151"
                           yFract="0.24780924"
                           z3="6.20439"
                           zFract="0.27922547"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12159"
                           xFract="0.25137322"
                           y3="8.40765"
                           yFract="0.99616706"
                           z3="8.53391"
                           zFract="0.38406436"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22494"
                           xFract="0.50058531"
                           y3="2.10904"
                           yFract="0.24988626"
                           z3="4.24587"
                           zFract="0.19108326"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43376"
                           xFract="0.99926066"
                           y3="2.11234"
                           yFract="0.25027725"
                           z3="4.19511"
                           zFract="0.18879883"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30046"
                           xFract="0.7465"
                           y3="-0.11429"
                           yFract="-0.01354147"
                           z3="8.67057"
                           zFract="0.39021467"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16759"
                           xFract="0.25682346"
                           y3="4.26387"
                           yFract="0.50519787"
                           z3="8.54429"
                           zFract="0.3845315"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09928"
                           xFract="0.24872986"
                           y3="6.34236"
                           yFract="0.75146445"
                           z3="6.40659"
                           zFract="0.28832538"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37274"
                           xFract="0.99203081"
                           y3="4.21216"
                           yFract="0.49907109"
                           z3="6.43953"
                           zFract="0.28980783"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41182"
                           xFract="0.99666114"
                           y3="6.34223"
                           yFract="0.75144905"
                           z3="4.22731"
                           zFract="0.19024797"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32064"
                           xFract="0.748891"
                           y3="6.33018"
                           yFract="0.75002133"
                           z3="6.40244"
                           zFract="0.28813861"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.08147"
                           xFract="0.00965284"
                           y3="2.10959"
                           yFract="0.24995142"
                           z3="8.56686"
                           zFract="0.38554725"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07119"
                           xFract="0.24540166"
                           y3="0.01777"
                           yFract="0.00210545"
                           z3="4.24811"
                           zFract="0.19118407"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.0876"
                           xFract="0.24734597"
                           y3="2.10919"
                           yFract="0.24990403"
                           z3="6.38195"
                           zFract="0.28721647"/>
                     <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="8.37501"
                           xFract="0.99229976"
                           y3="2.0904"
                           yFract="0.24767773"
                           z3="6.51491"
                           zFract="0.29320027"/>
                     <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="2.13151"
                           xFract="0.25254858"
                           y3="0.0361"
                           yFract="0.00427725"
                           z3="6.48331"
                           zFract="0.29177813"/>
                     <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="8.43623"
                           xFract="0.99955332"
                           y3="8.38125"
                           yFract="0.9930391"
                           z3="4.4155"
                           zFract="0.19871737"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.38291"
                           xFract="0.99323578"
                           y3="0.00418"
                           yFract="0.00049526"
                           z3="8.66579"
                           zFract="0.38999955"/>
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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="0.25067299"
                           y3="2.13588"
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                           zFract="0.19086364"/>
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                           xFract="0.25577014"
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                           yFract="0.25615877"
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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="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a38 a51" 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.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.33808"
                           xFract="0.75095735"
                           y3="2.16683"
                           yFract="0.25673341"
                           z3="9.98681"
                           zFract="0.4494514"/>
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                           x3="6.36322"
                           xFract="0.75393602"
                           y3="-0.01274"
                           yFract="-0.00150948"
                           z3="4.21796"
                           zFract="0.18982718"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39259"
                           xFract="0.9943827"
                           y3="0.00301"
                           yFract="0.00035664"
                           z3="6.4676"
                           zFract="0.29107111"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29675"
                           xFract="0.74606043"
                           y3="4.27789"
                           yFract="0.506859"
                           z3="8.73304"
                           zFract="0.3930261"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23617"
                           xFract="0.50191588"
                           y3="6.33638"
                           yFract="0.75075592"
                           z3="8.51767"
                           zFract="0.38333348"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20256"
                           xFract="0.49793365"
                           y3="6.3230"
                           yFract="0.74917062"
                           z3="4.20968"
                           zFract="0.18945455"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32988"
                           xFract="0.74998578"
                           y3="4.21738"
                           yFract="0.49968957"
                           z3="4.17009"
                           zFract="0.18767282"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07308"
                           xFract="0.24562559"
                           y3="4.22207"
                           yFract="0.50024526"
                           z3="4.24218"
                           zFract="0.19091719"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19568"
                           xFract="0.49711848"
                           y3="2.11913"
                           yFract="0.25108175"
                           z3="8.49513"
                           zFract="0.38231908"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.27006"
                           xFract="0.50593128"
                           y3="4.24262"
                           yFract="0.50268009"
                           z3="6.36547"
                           zFract="0.2864748"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.38996"
                           xFract="0.99407109"
                           y3="6.31653"
                           yFract="0.74840403"
                           z3="8.53528"
                           zFract="0.38412601"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26049"
                           xFract="0.50479739"
                           y3="8.42192"
                           yFract="0.99785782"
                           z3="6.38021"
                           zFract="0.28713816"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36305"
                           xFract="0.75391588"
                           y3="2.09172"
                           yFract="0.24783412"
                           z3="6.20344"
                           zFract="0.27918272"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12174"
                           xFract="0.251391"
                           y3="8.40793"
                           yFract="0.99620024"
                           z3="8.53472"
                           zFract="0.38410081"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22546"
                           xFract="0.50064692"
                           y3="2.10909"
                           yFract="0.24989218"
                           z3="4.24607"
                           zFract="0.19109226"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43346"
                           xFract="0.99922512"
                           y3="2.11256"
                           yFract="0.25030332"
                           z3="4.19533"
                           zFract="0.18880873"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30041"
                           xFract="0.74649408"
                           y3="-0.11365"
                           yFract="-0.01346564"
                           z3="8.6731"
                           zFract="0.39032853"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="2.16723"
                           xFract="0.25678081"
                           y3="4.26231"
                           yFract="0.50501303"
                           z3="8.54467"
                           zFract="0.3845486"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10002"
                           xFract="0.24881754"
                           y3="6.34158"
                           yFract="0.75137204"
                           z3="6.4070"
                           zFract="0.28834383"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37264"
                           xFract="0.99201896"
                           y3="4.21161"
                           yFract="0.49900592"
                           z3="6.44002"
                           zFract="0.28982988"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.4120"
                           xFract="0.99668246"
                           y3="6.34253"
                           yFract="0.7514846"
                           z3="4.2275"
                           zFract="0.19025653"/>
                     <atom elementType="Zn"
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                           x3="6.32086"
                           xFract="0.74891706"
                           y3="6.32997"
                           yFract="0.74999645"
                           z3="6.40332"
                           zFract="0.28817822"/>
                     <atom elementType="Zn"
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                           x3="0.08112"
                           xFract="0.00961137"
                           y3="2.10852"
                           yFract="0.24982464"
                           z3="8.56849"
                           zFract="0.38562061"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07139"
                           xFract="0.24542536"
                           y3="0.01698"
                           yFract="0.00201185"
                           z3="4.24827"
                           zFract="0.19119127"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08723"
                           xFract="0.24730213"
                           y3="2.10891"
                           yFract="0.24987085"
                           z3="6.38206"
                           zFract="0.28722142"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="8.37431"
                           xFract="0.99221682"
                           y3="2.09012"
                           yFract="0.24764455"
                           z3="6.51586"
                           zFract="0.29324302"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13171"
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                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33505"
                           xFract="0.75059834"
                           y3="2.17631"
                           yFract="0.25785664"
                           z3="9.99479"
                           zFract="0.44981053"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36315"
                           xFract="0.75392773"
                           y3="-0.01226"
                           yFract="-0.00145261"
                           z3="4.2182"
                           zFract="0.18983798"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39295"
                           xFract="0.99442536"
                           y3="0.00247"
                           yFract="0.00029265"
                           z3="6.46778"
                           zFract="0.29107921"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29627"
                           xFract="0.74600355"
                           y3="4.28444"
                           yFract="0.50763507"
                           z3="8.73335"
                           zFract="0.39304005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23653"
                           xFract="0.50195853"
                           y3="6.33548"
                           yFract="0.75064929"
                           z3="8.52055"
                           zFract="0.3834631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20324"
                           xFract="0.49801422"
                           y3="6.32302"
                           yFract="0.74917299"
                           z3="4.21014"
                           zFract="0.18947525"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3306"
                           xFract="0.75007109"
                           y3="4.21599"
                           yFract="0.49952488"
                           z3="4.1709"
                           zFract="0.18770927"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07466"
                           xFract="0.2458128"
                           y3="4.22277"
                           yFract="0.5003282"
                           z3="4.24269"
                           zFract="0.19094014"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19683"
                           xFract="0.49725474"
                           y3="2.11942"
                           yFract="0.25111611"
                           z3="8.49519"
                           zFract="0.38232178"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.27068"
                           xFract="0.50600474"
                           y3="4.24258"
                           yFract="0.50267536"
                           z3="6.36586"
                           zFract="0.28649235"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39196"
                           xFract="0.99430806"
                           y3="6.31585"
                           yFract="0.74832346"
                           z3="8.53684"
                           zFract="0.38419622"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26182"
                           xFract="0.50495498"
                           y3="8.42149"
                           yFract="0.99780687"
                           z3="6.38022"
                           zFract="0.28713861"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36296"
                           xFract="0.75390521"
                           y3="2.09218"
                           yFract="0.24788863"
                           z3="6.2013"
                           zFract="0.27908641"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12211"
                           xFract="0.25143483"
                           y3="8.40853"
                           yFract="0.99627133"
                           z3="8.5366"
                           zFract="0.38418542"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22661"
                           xFract="0.50078318"
                           y3="2.10921"
                           yFract="0.2499064"
                           z3="4.24649"
                           zFract="0.19111116"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43278"
                           xFract="0.99914455"
                           y3="2.11306"
                           yFract="0.25036256"
                           z3="4.19582"
                           zFract="0.18883078"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30028"
                           xFract="0.74647867"
                           y3="-0.11215"
                           yFract="-0.01328791"
                           z3="8.67893"
                           zFract="0.39059091"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16641"
                           xFract="0.25668365"
                           y3="4.25877"
                           yFract="0.5045936"
                           z3="8.54557"
                           zFract="0.38458911"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1017"
                           xFract="0.24901659"
                           y3="6.33978"
                           yFract="0.75115877"
                           z3="6.40798"
                           zFract="0.28838794"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37244"
                           xFract="0.99199526"
                           y3="4.21034"
                           yFract="0.49885545"
                           z3="6.44116"
                           zFract="0.28988119"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41244"
                           xFract="0.9967346"
                           y3="6.3432"
                           yFract="0.75156398"
                           z3="4.22797"
                           zFract="0.19027768"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32136"
                           xFract="0.7489763"
                           y3="6.32954"
                           yFract="0.7499455"
                           z3="6.40532"
                           zFract="0.28826823"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.08025"
                           xFract="0.00950829"
                           y3="2.10608"
                           yFract="0.24953555"
                           z3="8.57225"
                           zFract="0.38578983"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07184"
                           xFract="0.24547867"
                           y3="0.01513"
                           yFract="0.00179265"
                           z3="4.24867"
                           zFract="0.19120927"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08638"
                           xFract="0.24720142"
                           y3="2.10825"
                           yFract="0.24979265"
                           z3="6.3823"
                           zFract="0.28723222"/>
                     <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="8.37268"
                           xFract="0.9920237"
                           y3="2.0895"
                           yFract="0.24757109"
                           z3="6.51803"
                           zFract="0.29334068"/>
                     <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="2.13219"
                           xFract="0.25262915"
                           y3="0.03503"
                           yFract="0.00415047"
                           z3="6.48601"
                           zFract="0.29189964"/>
                     <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="8.43477"
                           xFract="0.99938033"
                           y3="8.38134"
                           yFract="0.99304976"
                           z3="4.41829"
                           zFract="0.19884293"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.38343"
                           xFract="0.99329739"
                           y3="0.00323"
                           yFract="0.0003827"
                           z3="8.66973"
                           zFract="0.39017687"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25070024"
                           y3="2.13531"
                           yFract="0.25299882"
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                           yFract="0.25610545"
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                           yFract="0.24960308"
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                           xFract="0.2500"
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                           xFract="0.25428436"
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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.57">
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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="0.75048578"
                           y3="2.17973"
                           yFract="0.25826185"
                           z3="9.99984"
                           zFract="0.4500378"/>
                     <atom elementType="Ni"
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                           xFract="0.75392773"
                           y3="-0.0122"
                           yFract="-0.0014455"
                           z3="4.21827"
                           zFract="0.18984113"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="8.39307"
                           xFract="0.99443957"
                           y3="0.00216"
                           yFract="0.00025592"
                           z3="6.46789"
                           zFract="0.29108416"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29612"
                           xFract="0.74598578"
                           y3="4.28616"
                           yFract="0.50783886"
                           z3="8.73347"
                           zFract="0.39304545"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.23666"
                           xFract="0.50197393"
                           y3="6.33519"
                           yFract="0.75061493"
                           z3="8.52164"
                           zFract="0.38351215"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20345"
                           xFract="0.4980391"
                           y3="6.3230"
                           yFract="0.74917062"
                           z3="4.21028"
                           zFract="0.18948155"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33092"
                           xFract="0.750109"
                           y3="4.21569"
                           yFract="0.49948934"
                           z3="4.17113"
                           zFract="0.18771962"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07521"
                           xFract="0.24587796"
                           y3="4.22305"
                           yFract="0.50036137"
                           z3="4.24287"
                           zFract="0.19094824"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19727"
                           xFract="0.49730687"
                           y3="2.11954"
                           yFract="0.25113033"
                           z3="8.49533"
                           zFract="0.38232808"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.27083"
                           xFract="0.50602251"
                           y3="4.24257"
                           yFract="0.50267417"
                           z3="6.36595"
                           zFract="0.2864964"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39274"
                           xFract="0.99440047"
                           y3="6.31563"
                           yFract="0.74829739"
                           z3="8.53738"
                           zFract="0.38422052"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26227"
                           xFract="0.50500829"
                           y3="8.42127"
                           yFract="0.99778081"
                           z3="6.38028"
                           zFract="0.28714131"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36291"
                           xFract="0.75389929"
                           y3="2.09229"
                           yFract="0.24790166"
                           z3="6.20056"
                           zFract="0.27905311"/>
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                           id="a20"
                           x3="2.12225"
                           xFract="0.25145142"
                           y3="8.40867"
                           yFract="0.99628791"
                           z3="8.5374"
                           zFract="0.38422142"/>
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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="a22"
                           x3="4.22695"
                           xFract="0.50082346"
                           y3="2.10922"
                           yFract="0.24990758"
                           z3="4.24659"
                           zFract="0.19111566"/>
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                           id="a23"
                           x3="8.43259"
                           xFract="0.99912204"
                           y3="2.11324"
                           yFract="0.25038389"
                           z3="4.19596"
                           zFract="0.18883708"/>
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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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.30022"
                           xFract="0.74647156"
                           y3="-0.1115"
                           yFract="-0.0132109"
                           z3="8.68122"
                           zFract="0.39069397"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="2.16608"
                           xFract="0.25664455"
                           y3="4.25753"
                           yFract="0.50444668"
                           z3="8.54594"
                           zFract="0.38460576"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10231"
                           xFract="0.24908886"
                           y3="6.33908"
                           yFract="0.75107583"
                           z3="6.40845"
                           zFract="0.28840909"/>
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                           id="a35"
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                           xFract="0.99199052"
                           y3="4.20988"
                           yFract="0.49880095"
                           z3="6.4416"
                           zFract="0.28990099"/>
                     <atom elementType="Zn"
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                           x3="8.41261"
                           xFract="0.99675474"
                           y3="6.34338"
                           yFract="0.75158531"
                           z3="4.22822"
                           zFract="0.19028893"/>
                     <atom elementType="Zn"
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                           x3="6.32156"
                           xFract="0.7490"
                           y3="6.32949"
                           yFract="0.74993957"
                           z3="6.40606"
                           zFract="0.28830153"/>
                     <atom elementType="Zn"
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                           xFract="0.00945498"
                           y3="2.1052"
                           yFract="0.24943128"
                           z3="8.5738"
                           zFract="0.38585959"/>
                     <atom elementType="Zn"
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                           x3="2.07203"
                           xFract="0.24550118"
                           y3="0.01438"
                           yFract="0.00170379"
                           z3="4.24888"
                           zFract="0.19121872"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
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                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
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                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
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                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.33337"
                           xFract="0.75039929"
                           y3="2.18236"
                           yFract="0.25857346"
                           z3="10.00374"
                           zFract="0.45021332"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36316"
                           xFract="0.75392891"
                           y3="-0.01215"
                           yFract="-0.00143957"
                           z3="4.21832"
                           zFract="0.18984338"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39316"
                           xFract="0.99445024"
                           y3="0.00192"
                           yFract="0.00022749"
                           z3="6.46797"
                           zFract="0.29108776"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29601"
                           xFract="0.74597275"
                           y3="4.28749"
                           yFract="0.50799645"
                           z3="8.73357"
                           zFract="0.39304995"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23675"
                           xFract="0.5019846"
                           y3="6.33497"
                           yFract="0.75058886"
                           z3="8.52249"
                           zFract="0.38355041"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20361"
                           xFract="0.49805806"
                           y3="6.32299"
                           yFract="0.74916943"
                           z3="4.21039"
                           zFract="0.1894865"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33117"
                           xFract="0.75013863"
                           y3="4.21546"
                           yFract="0.49946209"
                           z3="4.17131"
                           zFract="0.18772772"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07563"
                           xFract="0.24592773"
                           y3="4.22327"
                           yFract="0.50038744"
                           z3="4.24301"
                           zFract="0.19095455"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19762"
                           xFract="0.49734834"
                           y3="2.11964"
                           yFract="0.25114218"
                           z3="8.49544"
                           zFract="0.38233303"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.27095"
                           xFract="0.50603673"
                           y3="4.24257"
                           yFract="0.50267417"
                           z3="6.36602"
                           zFract="0.28649955"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39335"
                           xFract="0.99447275"
                           y3="6.31545"
                           yFract="0.74827607"
                           z3="8.5378"
                           zFract="0.38423942"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26263"
                           xFract="0.50505095"
                           y3="8.42111"
                           yFract="0.99776185"
                           z3="6.38032"
                           zFract="0.28714311"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36288"
                           xFract="0.75389573"
                           y3="2.09238"
                           yFract="0.24791232"
                           z3="6.19999"
                           zFract="0.27902745"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12236"
                           xFract="0.25146445"
                           y3="8.40877"
                           yFract="0.99629976"
                           z3="8.53803"
                           zFract="0.38424977"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22722"
                           xFract="0.50085545"
                           y3="2.10924"
                           yFract="0.24990995"
                           z3="4.24668"
                           zFract="0.19111971"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43245"
                           xFract="0.99910545"
                           y3="2.11338"
                           yFract="0.25040047"
                           z3="4.19607"
                           zFract="0.18884203"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30017"
                           xFract="0.74646564"
                           y3="-0.1110"
                           yFract="-0.01315166"
                           z3="8.6830"
                           zFract="0.39077408"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16583"
                           xFract="0.25661493"
                           y3="4.25657"
                           yFract="0.50433294"
                           z3="8.54623"
                           zFract="0.38461881"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10278"
                           xFract="0.24914455"
                           y3="6.33855"
                           yFract="0.75101303"
                           z3="6.40881"
                           zFract="0.28842529"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37237"
                           xFract="0.99198697"
                           y3="4.20952"
                           yFract="0.49875829"
                           z3="6.44194"
                           zFract="0.28991629"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41275"
                           xFract="0.99677133"
                           y3="6.34352"
                           yFract="0.7516019"
                           z3="4.22842"
                           zFract="0.19029793"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32171"
                           xFract="0.74901777"
                           y3="6.32944"
                           yFract="0.74993365"
                           z3="6.40664"
                           zFract="0.28832763"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.07946"
                           xFract="0.00941469"
                           y3="2.10451"
                           yFract="0.24934953"
                           z3="8.57499"
                           zFract="0.38591314"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07217"
                           xFract="0.24551777"
                           y3="0.0138"
                           yFract="0.00163507"
                           z3="4.24905"
                           zFract="0.19122637"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08583"
                           xFract="0.24713626"
                           y3="2.10769"
                           yFract="0.2497263"
                           z3="6.38248"
                           zFract="0.28724032"/>
                     <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="8.37148"
                           xFract="0.99188152"
                           y3="2.08914"
                           yFract="0.24752844"
                           z3="6.51948"
                           zFract="0.29340594"/>
                     <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="2.13256"
                           xFract="0.25267299"
                           y3="0.03458"
                           yFract="0.00409716"
                           z3="6.48717"
                           zFract="0.29195185"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.43409"
                           xFract="0.99929976"
                           y3="8.38131"
                           yFract="0.99304621"
                           z3="4.41956"
                           zFract="0.19890009"/>
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                           xFract="0.99332227"
                           y3="0.00263"
                           yFract="0.00031161"
                           z3="8.67161"
                           zFract="0.39026148"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25297512"
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                           zFract="0.19074167"/>
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                           yFract="0.25606043"
                           z3="8.67964"
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                           yFract="0.24961019"
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.0000"
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                           y3="2.1100"
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                           xFract="0.73908294"
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                           yFract="0.27531043"
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                           xFract="0.0000"
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                           yFract="0.75109716"
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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="0.25427488"
                           y3="4.19067"
                           yFract="0.49652488"
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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.60">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75037678"
                           y3="2.18305"
                           yFract="0.25865521"
                           z3="10.00442"
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                           xFract="0.75393128"
                           y3="-0.01226"
                           yFract="-0.00145261"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="8.39315"
                           xFract="0.99444905"
                           y3="0.0018"
                           yFract="0.00021327"
                           z3="6.46808"
                           zFract="0.29109271"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.74597512"
                           y3="4.28681"
                           yFract="0.50791588"
                           z3="8.7337"
                           zFract="0.39305581"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.50198104"
                           y3="6.33499"
                           yFract="0.75059123"
                           z3="8.52265"
                           zFract="0.38355761"/>
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                           x3="4.20358"
                           xFract="0.4980545"
                           y3="6.32293"
                           yFract="0.74916232"
                           z3="4.21041"
                           zFract="0.1894874"/>
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                           x3="6.33122"
                           xFract="0.75014455"
                           y3="4.21563"
                           yFract="0.49948223"
                           z3="4.17125"
                           zFract="0.18772502"/>
                     <atom elementType="Mg"
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                           x3="2.07563"
                           xFract="0.24592773"
                           y3="4.22328"
                           yFract="0.50038863"
                           z3="4.24303"
                           zFract="0.19095545"/>
                     <atom elementType="Mg"
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                           x3="4.19767"
                           xFract="0.49735427"
                           y3="2.11967"
                           yFract="0.25114573"
                           z3="8.4956"
                           zFract="0.38234023"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="4.2200"
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                           xFract="0.50603199"
                           y3="4.24255"
                           yFract="0.5026718"
                           z3="6.36603"
                           zFract="0.2865"/>
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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="0.99448578"
                           y3="6.31543"
                           yFract="0.7482737"
                           z3="8.53785"
                           zFract="0.38424167"/>
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                           xFract="0.50505213"
                           y3="8.42104"
                           yFract="0.99775355"
                           z3="6.38043"
                           zFract="0.28714806"/>
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                           x3="6.36285"
                           xFract="0.75389218"
                           y3="2.09231"
                           yFract="0.24790403"
                           z3="6.20004"
                           zFract="0.2790297"/>
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                           xFract="0.25147038"
                           y3="8.40868"
                           yFract="0.9962891"
                           z3="8.53822"
                           zFract="0.38425833"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50084716"
                           y3="2.10921"
                           yFract="0.2499064"
                           z3="4.24666"
                           zFract="0.19111881"/>
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                           xFract="0.99911137"
                           y3="2.11339"
                           yFract="0.25040166"
                           z3="4.19606"
                           zFract="0.18884158"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.30016"
                           xFract="0.74646445"
                           y3="-0.11085"
                           yFract="-0.01313389"
                           z3="8.6834"
                           zFract="0.39079208"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.16577"
                           xFract="0.25660782"
                           y3="4.25649"
                           yFract="0.50432346"
                           z3="8.54635"
                           zFract="0.38462421"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24915166"
                           y3="6.33845"
                           yFract="0.75100118"
                           z3="6.40899"
                           zFract="0.28843339"/>
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                           xFract="0.99198815"
                           y3="4.20946"
                           yFract="0.49875118"
                           z3="6.44204"
                           zFract="0.28992079"/>
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                           xFract="0.9967737"
                           y3="6.34348"
                           yFract="0.75159716"
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                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
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                     <bond atomRefs2="a21 a42" order="S"/>
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                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
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                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33148"
                           xFract="0.75017536"
                           y3="2.18922"
                           yFract="0.25938626"
                           z3="10.01058"
                           zFract="0.45052115"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36339"
                           xFract="0.75395616"
                           y3="-0.01323"
                           yFract="-0.00156754"
                           z3="4.2184"
                           zFract="0.18984698"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39303"
                           xFract="0.99443483"
                           y3="0.00075"
                           yFract="0.00008886"
                           z3="6.46903"
                           zFract="0.29113546"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29615"
                           xFract="0.74598934"
                           y3="4.28065"
                           yFract="0.50718602"
                           z3="8.73487"
                           zFract="0.39310846"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23647"
                           xFract="0.50195142"
                           y3="6.33513"
                           yFract="0.75060782"
                           z3="8.52407"
                           zFract="0.38362151"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20336"
                           xFract="0.49802844"
                           y3="6.32246"
                           yFract="0.74910664"
                           z3="4.21054"
                           zFract="0.18949325"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33168"
                           xFract="0.75019905"
                           y3="4.21713"
                           yFract="0.49965995"
                           z3="4.1707"
                           zFract="0.18770027"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07556"
                           xFract="0.24591943"
                           y3="4.22335"
                           yFract="0.50039692"
                           z3="4.24321"
                           zFract="0.19096355"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19814"
                           xFract="0.49740995"
                           y3="2.11987"
                           yFract="0.25116943"
                           z3="8.49703"
                           zFract="0.38240459"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2705"
                           xFract="0.50598341"
                           y3="4.24244"
                           yFract="0.50265877"
                           z3="6.36616"
                           zFract="0.28650585"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39448"
                           xFract="0.99460664"
                           y3="6.31524"
                           yFract="0.74825118"
                           z3="8.53836"
                           zFract="0.38426463"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26272"
                           xFract="0.50506161"
                           y3="8.42042"
                           yFract="0.99768009"
                           z3="6.3814"
                           zFract="0.28719172"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36262"
                           xFract="0.75386493"
                           y3="2.09174"
                           yFract="0.24783649"
                           z3="6.20046"
                           zFract="0.2790486"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1228"
                           xFract="0.25151659"
                           y3="8.40785"
                           yFract="0.99619076"
                           z3="8.53997"
                           zFract="0.38433708"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22658"
                           xFract="0.50077962"
                           y3="2.10898"
                           yFract="0.24987915"
                           z3="4.24657"
                           zFract="0.19111476"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43298"
                           xFract="0.99916825"
                           y3="2.11351"
                           yFract="0.25041588"
                           z3="4.19591"
                           zFract="0.18883483"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30007"
                           xFract="0.74645379"
                           y3="-0.10956"
                           yFract="-0.01298104"
                           z3="8.68697"
                           zFract="0.39095275"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16523"
                           xFract="0.25654384"
                           y3="4.25582"
                           yFract="0.50424408"
                           z3="8.54741"
                           zFract="0.38467192"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10342"
                           xFract="0.24922038"
                           y3="6.33755"
                           yFract="0.75089455"
                           z3="6.41065"
                           zFract="0.2885081"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.3725"
                           xFract="0.99200237"
                           y3="4.20893"
                           yFract="0.49868839"
                           z3="6.44295"
                           zFract="0.28996175"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41296"
                           xFract="0.99679621"
                           y3="6.34313"
                           yFract="0.75155569"
                           z3="4.22947"
                           zFract="0.19034518"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32213"
                           xFract="0.74906754"
                           y3="6.33034"
                           yFract="0.75004028"
                           z3="6.40786"
                           zFract="0.28838254"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.07718"
                           xFract="0.00914455"
                           y3="2.10367"
                           yFract="0.24925"
                           z3="8.57786"
                           zFract="0.3860423"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07237"
                           xFract="0.24554147"
                           y3="0.0126"
                           yFract="0.00149289"
                           z3="4.24989"
                           zFract="0.19126418"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08537"
                           xFract="0.24708175"
                           y3="2.10659"
                           yFract="0.24959597"
                           z3="6.38264"
                           zFract="0.28724752"/>
                     <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="8.37074"
                           xFract="0.99179384"
                           y3="2.08904"
                           yFract="0.24751659"
                           z3="6.52069"
                           zFract="0.2934604"/>
                     <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="2.13301"
                           xFract="0.2527263"
                           y3="0.03443"
                           yFract="0.00407938"
                           z3="6.4875"
                           zFract="0.2919667"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.43408"
                           xFract="0.99929858"
                           y3="8.38111"
                           yFract="0.99302251"
                           z3="4.42004"
                           zFract="0.19892169"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.99329976"
                           y3="0.00159"
                           yFract="0.00018839"
                           z3="8.67329"
                           zFract="0.39033708"/>
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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="2.13516"
                           yFract="0.25298104"
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                           xFract="0.25558412"
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                           yFract="0.25594313"
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                           zFract="0.39066787"/>
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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="0.51117417"
                           y3="2.10717"
                           yFract="0.24966469"
                           z3="6.44456"
                           zFract="0.2900342"/>
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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="0.74890403"
                           y3="0.0275"
                           yFract="0.00325829"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50017299"
                           y3="8.28473"
                           yFract="0.98160308"
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                           xFract="0.5036955"
                           y3="0.01895"
                           yFract="0.00224526"
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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="0.75052607"
                           y3="2.13687"
                           yFract="0.25318365"
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                           x3="6.23696"
                           xFract="0.7389763"
                           y3="2.32767"
                           yFract="0.27579028"
                           z3="9.04433"
                           zFract="0.40703555"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.63">
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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="0.4997109"
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                           y3="4.22338"
                           yFract="0.50040047"
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                           y3="4.25562"
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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.65">
                  <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="6.32975"
                           xFract="0.74997038"
                           y3="2.19491"
                           yFract="0.26006043"
                           z3="10.01285"
                           zFract="0.45062331"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36361"
                           xFract="0.75398223"
                           y3="-0.01417"
                           yFract="-0.00167891"
                           z3="4.21853"
                           zFract="0.18985284"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39286"
                           xFract="0.99441469"
                           y3="0.00001"
                           yFract="0.00000118"
                           z3="6.4699"
                           zFract="0.29117462"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29601"
                           xFract="0.74597275"
                           y3="4.27766"
                           yFract="0.50683175"
                           z3="8.73543"
                           zFract="0.39313366"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23651"
                           xFract="0.50195616"
                           y3="6.33525"
                           yFract="0.75062204"
                           z3="8.52487"
                           zFract="0.38365752"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20313"
                           xFract="0.49800118"
                           y3="6.32219"
                           yFract="0.74907464"
                           z3="4.21062"
                           zFract="0.18949685"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33195"
                           xFract="0.75023104"
                           y3="4.21852"
                           yFract="0.49982464"
                           z3="4.17037"
                           zFract="0.18768542"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07522"
                           xFract="0.24587915"
                           y3="4.22329"
                           yFract="0.50038981"
                           z3="4.24331"
                           zFract="0.19096805"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19812"
                           xFract="0.49740758"
                           y3="2.12002"
                           yFract="0.2511872"
                           z3="8.49836"
                           zFract="0.38246445"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.27023"
                           xFract="0.50595142"
                           y3="4.24227"
                           yFract="0.50263863"
                           z3="6.36631"
                           zFract="0.2865126"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39471"
                           xFract="0.99463389"
                           y3="6.31508"
                           yFract="0.74823223"
                           z3="8.53877"
                           zFract="0.38428308"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26272"
                           xFract="0.50506161"
                           y3="8.41995"
                           yFract="0.99762441"
                           z3="6.3824"
                           zFract="0.28723672"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36245"
                           xFract="0.75384479"
                           y3="2.09118"
                           yFract="0.24777014"
                           z3="6.20089"
                           zFract="0.27906796"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12318"
                           xFract="0.25156161"
                           y3="8.40714"
                           yFract="0.99610664"
                           z3="8.54137"
                           zFract="0.38440009"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22592"
                           xFract="0.50070142"
                           y3="2.10873"
                           yFract="0.24984953"
                           z3="4.2465"
                           zFract="0.19111161"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43347"
                           xFract="0.9992263"
                           y3="2.11353"
                           yFract="0.25041825"
                           z3="4.19578"
                           zFract="0.18882898"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30004"
                           xFract="0.74645024"
                           y3="-0.1087"
                           yFract="-0.01287915"
                           z3="8.68993"
                           zFract="0.39108596"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1649"
                           xFract="0.25650474"
                           y3="4.25544"
                           yFract="0.50419905"
                           z3="8.54835"
                           zFract="0.38471422"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10368"
                           xFract="0.24925118"
                           y3="6.33692"
                           yFract="0.75081991"
                           z3="6.41213"
                           zFract="0.28857471"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37256"
                           xFract="0.99200948"
                           y3="4.2085"
                           yFract="0.49863744"
                           z3="6.44368"
                           zFract="0.2899946"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41311"
                           xFract="0.99681398"
                           y3="6.34279"
                           yFract="0.7515154"
                           z3="4.23035"
                           zFract="0.19038479"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32236"
                           xFract="0.74909479"
                           y3="6.33103"
                           yFract="0.75012204"
                           z3="6.40899"
                           zFract="0.28843339"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.07563"
                           xFract="0.0089609"
                           y3="2.10318"
                           yFract="0.24919194"
                           z3="8.57967"
                           zFract="0.38612376"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07246"
                           xFract="0.24555213"
                           y3="0.01187"
                           yFract="0.0014064"
                           z3="4.25055"
                           zFract="0.19129388"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08505"
                           xFract="0.24704384"
                           y3="2.10569"
                           yFract="0.24948934"
                           z3="6.38297"
                           zFract="0.28726238"/>
                     <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="8.37029"
                           xFract="0.99174052"
                           y3="2.08885"
                           yFract="0.24749408"
                           z3="6.52194"
                           zFract="0.29351665"/>
                     <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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                           xFract="0.25276659"
                           y3="0.03422"
                           yFract="0.0040545"
                           z3="6.4878"
                           zFract="0.2919802"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99932346"
                           y3="8.38088"
                           yFract="0.99299526"
                           z3="4.42033"
                           zFract="0.19893474"/>
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                           xFract="0.99327725"
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                           yFract="0.000109"
                           z3="8.67464"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25297986"
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                           z3="8.68146"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.51128081"
                           y3="2.10748"
                           yFract="0.24970142"
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                           zFract="0.29009181"/>
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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="0.74897867"
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                           xFract="0.5000"
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                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.98158294"
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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.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.32433"
                           xFract="0.7493282"
                           y3="2.21531"
                           yFract="0.26247749"
                           z3="10.03108"
                           zFract="0.45144374"/>
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                           x3="6.36475"
                           xFract="0.7541173"
                           y3="-0.01769"
                           yFract="-0.00209597"
                           z3="4.2190"
                           zFract="0.18987399"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39186"
                           xFract="0.99429621"
                           y3="-0.0013"
                           yFract="-0.00015403"
                           z3="6.47334"
                           zFract="0.29132943"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29386"
                           xFract="0.74571801"
                           y3="4.2853"
                           yFract="0.50773697"
                           z3="8.73481"
                           zFract="0.39310576"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23855"
                           xFract="0.50219787"
                           y3="6.33556"
                           yFract="0.75065877"
                           z3="8.52524"
                           zFract="0.38367417"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20212"
                           xFract="0.49788152"
                           y3="6.32236"
                           yFract="0.74909479"
                           z3="4.21076"
                           zFract="0.18950315"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33231"
                           xFract="0.7502737"
                           y3="4.22288"
                           yFract="0.50034123"
                           z3="4.17037"
                           zFract="0.18768542"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07242"
                           xFract="0.24554739"
                           y3="4.22229"
                           yFract="0.50027133"
                           z3="4.2433"
                           zFract="0.1909676"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19573"
                           xFract="0.49712441"
                           y3="2.12043"
                           yFract="0.25123578"
                           z3="8.50391"
                           zFract="0.38271422"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2704"
                           xFract="0.50597156"
                           y3="4.24105"
                           yFract="0.50249408"
                           z3="6.36705"
                           zFract="0.2865459"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39099"
                           xFract="0.99419313"
                           y3="6.31438"
                           yFract="0.74814929"
                           z3="8.54043"
                           zFract="0.38435779"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26258"
                           xFract="0.50504502"
                           y3="8.41869"
                           yFract="0.99747512"
                           z3="6.38716"
                           zFract="0.28745095"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36225"
                           xFract="0.75382109"
                           y3="2.08925"
                           yFract="0.24754147"
                           z3="6.20158"
                           zFract="0.27909901"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12479"
                           xFract="0.25175237"
                           y3="8.40505"
                           yFract="0.995859"
                           z3="8.54566"
                           zFract="0.38459316"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22306"
                           xFract="0.50036256"
                           y3="2.10754"
                           yFract="0.24970853"
                           z3="4.24638"
                           zFract="0.19110621"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.4353"
                           xFract="0.99944313"
                           y3="2.11301"
                           yFract="0.25035664"
                           z3="4.19529"
                           zFract="0.18880693"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30039"
                           xFract="0.74649171"
                           y3="-0.10719"
                           yFract="-0.01270024"
                           z3="8.7006"
                           zFract="0.39156616"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="2.1647"
                           xFract="0.25648104"
                           y3="4.25489"
                           yFract="0.50413389"
                           z3="8.55194"
                           zFract="0.38487579"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10313"
                           xFract="0.24918602"
                           y3="6.33548"
                           yFract="0.75064929"
                           z3="6.41773"
                           zFract="0.28882673"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37244"
                           xFract="0.99199526"
                           y3="4.20693"
                           yFract="0.49845142"
                           z3="6.44594"
                           zFract="0.29009631"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41375"
                           xFract="0.99688981"
                           y3="6.34155"
                           yFract="0.75136848"
                           z3="4.23388"
                           zFract="0.19054365"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32226"
                           xFract="0.74908294"
                           y3="6.33323"
                           yFract="0.7503827"
                           z3="6.41432"
                           zFract="0.28867327"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.07177"
                           xFract="0.00850355"
                           y3="2.10208"
                           yFract="0.24906161"
                           z3="8.58377"
                           zFract="0.38630828"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07251"
                           xFract="0.24555806"
                           y3="0.01055"
                           yFract="0.00125"
                           z3="4.25292"
                           zFract="0.19140054"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08412"
                           xFract="0.24693365"
                           y3="2.10217"
                           yFract="0.24907227"
                           z3="6.38594"
                           zFract="0.28739604"/>
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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="8.36945"
                           xFract="0.991641"
                           y3="2.08716"
                           yFract="0.24729384"
                           z3="6.52916"
                           zFract="0.29384158"/>
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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="2.13466"
                           xFract="0.2529218"
                           y3="0.03254"
                           yFract="0.00385545"
                           z3="6.48964"
                           zFract="0.29206301"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.43653"
                           xFract="0.99958886"
                           y3="8.37951"
                           yFract="0.99283294"
                           z3="4.42098"
                           zFract="0.198964"/>
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                           xFract="0.99315877"
                           y3="-0.00051"
                           yFract="-0.00006043"
                           z3="8.6803"
                           zFract="0.39065257"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25091469"
                           y3="2.13469"
                           yFract="0.25292536"
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                           zFract="0.19099055"/>
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                           xFract="0.25575829"
                           y3="2.15499"
                           yFract="0.25533057"
                           z3="8.68509"
                           zFract="0.39086814"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           x3="4.31888"
                           xFract="0.51171564"
                           y3="2.10783"
                           yFract="0.24974289"
                           z3="6.45151"
                           zFract="0.29034698"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.32336"
                           xFract="0.74921327"
                           y3="2.2197"
                           yFract="0.26299763"
                           z3="10.03761"
                           zFract="0.45173762"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36504"
                           xFract="0.75415166"
                           y3="-0.01818"
                           yFract="-0.00215403"
                           z3="4.21914"
                           zFract="0.18988029"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39187"
                           xFract="0.99429739"
                           y3="-0.00144"
                           yFract="-0.00017062"
                           z3="6.47408"
                           zFract="0.29136274"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29347"
                           xFract="0.7456718"
                           y3="4.28561"
                           yFract="0.5077737"
                           z3="8.73509"
                           zFract="0.39311836"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23887"
                           xFract="0.50223578"
                           y3="6.33569"
                           yFract="0.75067417"
                           z3="8.5253"
                           zFract="0.38367687"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20217"
                           xFract="0.49788744"
                           y3="6.32241"
                           yFract="0.74910071"
                           z3="4.21079"
                           zFract="0.1895045"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3324"
                           xFract="0.75028436"
                           y3="4.22294"
                           yFract="0.50034834"
                           z3="4.17064"
                           zFract="0.18769757"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07218"
                           xFract="0.24551896"
                           y3="4.22212"
                           yFract="0.50025118"
                           z3="4.24346"
                           zFract="0.1909748"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19571"
                           xFract="0.49712204"
                           y3="2.12052"
                           yFract="0.25124645"
                           z3="8.50515"
                           zFract="0.38277003"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.27054"
                           xFract="0.50598815"
                           y3="4.24064"
                           yFract="0.5024455"
                           z3="6.3671"
                           zFract="0.28654815"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39055"
                           xFract="0.994141"
                           y3="6.31424"
                           yFract="0.7481327"
                           z3="8.5410"
                           zFract="0.38438344"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26279"
                           xFract="0.50506991"
                           y3="8.41869"
                           yFract="0.99747512"
                           z3="6.38805"
                           zFract="0.287491"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36234"
                           xFract="0.75383175"
                           y3="2.08903"
                           yFract="0.2475154"
                           z3="6.20122"
                           zFract="0.27908281"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12499"
                           xFract="0.25177607"
                           y3="8.40485"
                           yFract="0.99583531"
                           z3="8.54652"
                           zFract="0.38463186"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2228"
                           xFract="0.50033175"
                           y3="2.10729"
                           yFract="0.24967891"
                           z3="4.24655"
                           zFract="0.19111386"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43544"
                           xFract="0.99945972"
                           y3="2.11282"
                           yFract="0.25033412"
                           z3="4.19532"
                           zFract="0.18880828"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30059"
                           xFract="0.7465154"
                           y3="-0.10668"
                           yFract="-0.01263981"
                           z3="8.70295"
                           zFract="0.39167192"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16465"
                           xFract="0.25647512"
                           y3="4.2547"
                           yFract="0.50411137"
                           z3="8.55257"
                           zFract="0.38490414"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10304"
                           xFract="0.24917536"
                           y3="6.33503"
                           yFract="0.75059597"
                           z3="6.41873"
                           zFract="0.28887174"/>
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                           id="a35"
                           x3="8.37254"
                           xFract="0.99200711"
                           y3="4.20641"
                           yFract="0.49838981"
                           z3="6.44639"
                           zFract="0.29011656"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41396"
                           xFract="0.99691469"
                           y3="6.34148"
                           yFract="0.75136019"
                           z3="4.23452"
                           zFract="0.19057246"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32216"
                           xFract="0.74907109"
                           y3="6.33356"
                           yFract="0.7504218"
                           z3="6.41504"
                           zFract="0.28870567"/>
                     <atom elementType="Zn"
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                           x3="0.07107"
                           xFract="0.00842062"
                           y3="2.10178"
                           yFract="0.24902607"
                           z3="8.58486"
                           zFract="0.38635734"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07261"
                           xFract="0.24556991"
                           y3="0.01028"
                           yFract="0.00121801"
                           z3="4.25335"
                           zFract="0.19141989"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a41"
                           x3="2.08395"
                           xFract="0.24691351"
                           y3="2.10156"
                           yFract="0.2490"
                           z3="6.38688"
                           zFract="0.28743834"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99159479"
                           y3="2.08666"
                           yFract="0.2472346"
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                           zFract="0.29390819"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.99311493"
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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.71">
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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="0.74917773"
                           y3="2.22097"
                           yFract="0.2631481"
                           z3="10.03858"
                           zFract="0.45178128"/>
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                           xFract="0.75415995"
                           y3="-0.01807"
                           yFract="-0.002141"
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                           zFract="0.18988254"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="8.39204"
                           xFract="0.99431754"
                           y3="-0.0014"
                           yFract="-0.00016588"
                           z3="6.47421"
                           zFract="0.29136859"/>
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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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                           x3="6.29345"
                           xFract="0.74566943"
                           y3="4.28469"
                           yFract="0.50766469"
                           z3="8.73545"
                           zFract="0.39313456"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23884"
                           xFract="0.50223223"
                           y3="6.33578"
                           yFract="0.75068483"
                           z3="8.52532"
                           zFract="0.38367777"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20237"
                           xFract="0.49791114"
                           y3="6.32242"
                           yFract="0.7491019"
                           z3="4.21081"
                           zFract="0.1895054"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33243"
                           xFract="0.75028791"
                           y3="4.22235"
                           yFract="0.50027844"
                           z3="4.17087"
                           zFract="0.18770792"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07241"
                           xFract="0.24554621"
                           y3="4.2221"
                           yFract="0.50024882"
                           z3="4.24361"
                           zFract="0.19098155"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19605"
                           xFract="0.49716232"
                           y3="2.12053"
                           yFract="0.25124763"
                           z3="8.50543"
                           zFract="0.38278263"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.27064"
                           xFract="0.5060"
                           y3="4.24045"
                           yFract="0.50242299"
                           z3="6.36704"
                           zFract="0.28654545"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39075"
                           xFract="0.99416469"
                           y3="6.31422"
                           yFract="0.74813033"
                           z3="8.54127"
                           zFract="0.38439559"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26301"
                           xFract="0.50509597"
                           y3="8.4189"
                           yFract="0.9975"
                           z3="6.38813"
                           zFract="0.2874946"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36246"
                           xFract="0.75384597"
                           y3="2.08911"
                           yFract="0.24752488"
                           z3="6.2008"
                           zFract="0.27906391"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12491"
                           xFract="0.25176659"
                           y3="8.40498"
                           yFract="0.99585071"
                           z3="8.54667"
                           zFract="0.38463861"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2230"
                           xFract="0.50035545"
                           y3="2.10726"
                           yFract="0.24967536"
                           z3="4.24672"
                           zFract="0.19112151"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43529"
                           xFract="0.99944194"
                           y3="2.11272"
                           yFract="0.25032227"
                           z3="4.19543"
                           zFract="0.18881323"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.30072"
                           xFract="0.74653081"
                           y3="-0.10642"
                           yFract="-0.012609"
                           z3="8.70352"
                           zFract="0.39169757"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="2.16463"
                           xFract="0.25647275"
                           y3="4.25461"
                           yFract="0.50410071"
                           z3="8.55259"
                           zFract="0.38490504"/>
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                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a34"
                           x3="2.10305"
                           xFract="0.24917654"
                           y3="6.33483"
                           yFract="0.75057227"
                           z3="6.4188"
                           zFract="0.28887489"/>
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                           id="a35"
                           x3="8.37264"
                           xFract="0.99201896"
                           y3="4.20617"
                           yFract="0.49836137"
                           z3="6.44647"
                           zFract="0.29012016"/>
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                           id="a36"
                           x3="8.41406"
                           xFract="0.99692654"
                           y3="6.3416"
                           yFract="0.75137441"
                           z3="4.23458"
                           zFract="0.19057516"/>
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                           x3="6.32212"
                           xFract="0.74906635"
                           y3="6.33352"
                           yFract="0.75041706"
                           z3="6.41486"
                           zFract="0.28869757"/>
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                           xFract="0.00841351"
                           y3="2.10165"
                           yFract="0.24901066"
                           z3="8.58527"
                           zFract="0.38637579"/>
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                           xFract="0.24558175"
                           y3="0.01022"
                           yFract="0.0012109"
                           z3="4.25339"
                           zFract="0.19142169"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24691114"
                           y3="2.10151"
                           yFract="0.24899408"
                           z3="6.38729"
                           zFract="0.2874568"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99156754"
                           y3="2.08646"
                           yFract="0.2472109"
                           z3="6.53097"
                           zFract="0.29392304"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25296327"
                           y3="0.03201"
                           yFract="0.00379265"
                           z3="6.49076"
                           zFract="0.29211341"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99964336"
                           y3="8.37925"
                           yFract="0.99280213"
                           z3="4.42161"
                           zFract="0.19899235"/>
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                           xFract="0.99309242"
                           y3="-0.00107"
                           yFract="-0.00012678"
                           z3="8.68188"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25288981"
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                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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.73">
                  <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="6.32036"
                           xFract="0.74885782"
                           y3="2.23241"
                           yFract="0.26450355"
                           z3="10.04731"
                           zFract="0.45217417"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36576"
                           xFract="0.75423697"
                           y3="-0.01704"
                           yFract="-0.00201896"
                           z3="4.21964"
                           zFract="0.18990279"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39351"
                           xFract="0.99449171"
                           y3="-0.00101"
                           yFract="-0.00011967"
                           z3="6.47543"
                           zFract="0.29142349"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29332"
                           xFract="0.74565403"
                           y3="4.27639"
                           yFract="0.50668128"
                           z3="8.73873"
                           zFract="0.39328218"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23856"
                           xFract="0.50219905"
                           y3="6.33654"
                           yFract="0.75077488"
                           z3="8.52551"
                           zFract="0.38368632"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20416"
                           xFract="0.49812322"
                           y3="6.32252"
                           yFract="0.74911374"
                           z3="4.21104"
                           zFract="0.18951575"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33271"
                           xFract="0.75032109"
                           y3="4.21702"
                           yFract="0.49964692"
                           z3="4.17289"
                           zFract="0.18779883"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07447"
                           xFract="0.24579028"
                           y3="4.22199"
                           yFract="0.50023578"
                           z3="4.24499"
                           zFract="0.19104365"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19914"
                           xFract="0.49752844"
                           y3="2.12063"
                           yFract="0.25125948"
                           z3="8.50793"
                           zFract="0.38289514"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.27148"
                           xFract="0.50609953"
                           y3="4.23872"
                           yFract="0.50221801"
                           z3="6.36647"
                           zFract="0.2865198"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39253"
                           xFract="0.99437559"
                           y3="6.31401"
                           yFract="0.74810545"
                           z3="8.54375"
                           zFract="0.3845072"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26503"
                           xFract="0.50533531"
                           y3="8.42071"
                           yFract="0.99771445"
                           z3="6.38888"
                           zFract="0.28752835"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36351"
                           xFract="0.75397038"
                           y3="2.08988"
                           yFract="0.24761611"
                           z3="6.19699"
                           zFract="0.27889244"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12424"
                           xFract="0.2516872"
                           y3="8.40612"
                           yFract="0.99598578"
                           z3="8.5480"
                           zFract="0.38469847"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22486"
                           xFract="0.50057583"
                           y3="2.10691"
                           yFract="0.24963389"
                           z3="4.24831"
                           zFract="0.19119307"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.4339"
                           xFract="0.99927725"
                           y3="2.11185"
                           yFract="0.25021919"
                           z3="4.19641"
                           zFract="0.18885734"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30192"
                           xFract="0.74667299"
                           y3="-0.10406"
                           yFract="-0.01232938"
                           z3="8.7087"
                           zFract="0.39193069"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16443"
                           xFract="0.25644905"
                           y3="4.25375"
                           yFract="0.50399882"
                           z3="8.55282"
                           zFract="0.38491539"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10317"
                           xFract="0.24919076"
                           y3="6.3330"
                           yFract="0.75035545"
                           z3="6.41942"
                           zFract="0.28890279"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37358"
                           xFract="0.99213033"
                           y3="4.20404"
                           yFract="0.498109"
                           z3="6.44718"
                           zFract="0.29015212"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41495"
                           xFract="0.99703199"
                           y3="6.34265"
                           yFract="0.75149882"
                           z3="4.23506"
                           zFract="0.19059676"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32176"
                           xFract="0.7490237"
                           y3="6.33315"
                           yFract="0.75037322"
                           z3="6.41319"
                           zFract="0.28862241"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.07041"
                           xFract="0.00834242"
                           y3="2.10053"
                           yFract="0.24887796"
                           z3="8.58897"
                           zFract="0.3865423"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07364"
                           xFract="0.24569194"
                           y3="0.0097"
                           yFract="0.00114929"
                           z3="4.25377"
                           zFract="0.19143879"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08375"
                           xFract="0.24688981"
                           y3="2.1011"
                           yFract="0.2489455"
                           z3="6.39103"
                           zFract="0.28762511"/>
                     <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="8.3668"
                           xFract="0.99132701"
                           y3="2.08462"
                           yFract="0.24699289"
                           z3="6.53393"
                           zFract="0.29405626"/>
                     <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="2.13568"
                           xFract="0.25304265"
                           y3="0.03091"
                           yFract="0.00366232"
                           z3="6.49448"
                           zFract="0.29228083"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.4375"
                           xFract="0.99970379"
                           y3="8.37915"
                           yFract="0.99279028"
                           z3="4.42411"
                           zFract="0.19910486"/>
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                           id="a48"
                           x3="8.37999"
                           xFract="0.99288981"
                           y3="-0.00263"
                           yFract="-0.00031161"
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                           zFract="0.39085959"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
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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.74">
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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="0.74896801"
                           y3="2.22846"
                           yFract="0.26403555"
                           z3="10.0443"
                           zFract="0.4520387"/>
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                           xFract="0.7542109"
                           y3="-0.0174"
                           yFract="-0.00206161"
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                           zFract="0.18989604"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="8.3930"
                           xFract="0.99443128"
                           y3="-0.00114"
                           yFract="-0.00013507"
                           z3="6.47501"
                           zFract="0.29140459"/>
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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="0.74565877"
                           y3="4.27925"
                           yFract="0.50702014"
                           z3="8.7376"
                           zFract="0.39323132"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.23865"
                           xFract="0.50220972"
                           y3="6.33628"
                           yFract="0.75074408"
                           z3="8.52544"
                           zFract="0.38368317"/>
                     <atom elementType="Ni"
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                           x3="4.20354"
                           xFract="0.49804976"
                           y3="6.32248"
                           yFract="0.749109"
                           z3="4.21096"
                           zFract="0.18951215"/>
                     <atom elementType="Ni"
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                           x3="6.33262"
                           xFract="0.75031043"
                           y3="4.21886"
                           yFract="0.49986493"
                           z3="4.17219"
                           zFract="0.18776733"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07376"
                           xFract="0.24570616"
                           y3="4.22203"
                           yFract="0.50024052"
                           z3="4.24451"
                           zFract="0.19102205"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19807"
                           xFract="0.49740166"
                           y3="2.1206"
                           yFract="0.25125592"
                           z3="8.50707"
                           zFract="0.38285644"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.27119"
                           xFract="0.50606517"
                           y3="4.23932"
                           yFract="0.5022891"
                           z3="6.36667"
                           zFract="0.2865288"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39191"
                           xFract="0.99430213"
                           y3="6.31408"
                           yFract="0.74811374"
                           z3="8.5429"
                           zFract="0.38446895"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26433"
                           xFract="0.50525237"
                           y3="8.42009"
                           yFract="0.997641"
                           z3="6.38862"
                           zFract="0.28751665"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36315"
                           xFract="0.75392773"
                           y3="2.08962"
                           yFract="0.24758531"
                           z3="6.19831"
                           zFract="0.27895185"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12447"
                           xFract="0.25171445"
                           y3="8.40573"
                           yFract="0.99593957"
                           z3="8.54754"
                           zFract="0.38467777"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.22422"
                           xFract="0.5005"
                           y3="2.10703"
                           yFract="0.2496481"
                           z3="4.24776"
                           zFract="0.19116832"/>
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                           id="a23"
                           x3="8.43438"
                           xFract="0.99933412"
                           y3="2.11215"
                           yFract="0.25025474"
                           z3="4.19607"
                           zFract="0.18884203"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.30151"
                           xFract="0.74662441"
                           y3="-0.10488"
                           yFract="-0.01242654"
                           z3="8.70691"
                           zFract="0.39185014"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="2.1645"
                           xFract="0.25645735"
                           y3="4.25405"
                           yFract="0.50403436"
                           z3="8.55274"
                           zFract="0.38491179"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24918602"
                           y3="6.33363"
                           yFract="0.75043009"
                           z3="6.4192"
                           zFract="0.28889289"/>
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                           xFract="0.99209123"
                           y3="4.20477"
                           yFract="0.4981955"
                           z3="6.44693"
                           zFract="0.29014086"/>
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                           xFract="0.99699526"
                           y3="6.34229"
                           yFract="0.75145616"
                           z3="4.23489"
                           zFract="0.19058911"/>
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                           xFract="0.7490391"
                           y3="6.33328"
                           yFract="0.75038863"
                           z3="6.41377"
                           zFract="0.28864851"/>
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                           xFract="0.0083673"
                           y3="2.10092"
                           yFract="0.24892417"
                           z3="8.58769"
                           zFract="0.3864847"/>
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                           xFract="0.24565403"
                           y3="0.00988"
                           yFract="0.00117062"
                           z3="4.25364"
                           zFract="0.19143294"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24689692"
                           y3="2.10124"
                           yFract="0.24896209"
                           z3="6.38974"
                           zFract="0.28756706"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99140995"
                           y3="2.08525"
                           yFract="0.24706754"
                           z3="6.53291"
                           zFract="0.29401035"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2530154"
                           y3="0.03129"
                           yFract="0.00370735"
                           z3="6.4932"
                           zFract="0.29222322"/>
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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="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.31955"
                           xFract="0.74876185"
                           y3="2.23609"
                           yFract="0.26493957"
                           z3="10.05145"
                           zFract="0.45236049"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36585"
                           xFract="0.75424763"
                           y3="-0.0165"
                           yFract="-0.00195498"
                           z3="4.22031"
                           zFract="0.18993294"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39365"
                           xFract="0.99450829"
                           y3="-0.00188"
                           yFract="-0.00022275"
                           z3="6.47654"
                           zFract="0.29147345"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29396"
                           xFract="0.74572986"
                           y3="4.28226"
                           yFract="0.50737678"
                           z3="8.7387"
                           zFract="0.39328083"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23866"
                           xFract="0.5022109"
                           y3="6.33668"
                           yFract="0.75079147"
                           z3="8.52519"
                           zFract="0.38367192"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20423"
                           xFract="0.49813152"
                           y3="6.3224"
                           yFract="0.74909953"
                           z3="4.21192"
                           zFract="0.18955536"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33264"
                           xFract="0.7503128"
                           y3="4.21641"
                           yFract="0.49957464"
                           z3="4.17249"
                           zFract="0.18778083"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07549"
                           xFract="0.24591114"
                           y3="4.22149"
                           yFract="0.50017654"
                           z3="4.24574"
                           zFract="0.19107741"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19978"
                           xFract="0.49760427"
                           y3="2.1198"
                           yFract="0.25116114"
                           z3="8.50888"
                           zFract="0.38293789"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.27137"
                           xFract="0.50608649"
                           y3="4.23868"
                           yFract="0.50221327"
                           z3="6.36718"
                           zFract="0.28655176"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39267"
                           xFract="0.99439218"
                           y3="6.31386"
                           yFract="0.74808768"
                           z3="8.54478"
                           zFract="0.38455356"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2654"
                           xFract="0.50537915"
                           y3="8.42079"
                           yFract="0.99772393"
                           z3="6.38923"
                           zFract="0.2875441"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36371"
                           xFract="0.75399408"
                           y3="2.08962"
                           yFract="0.24758531"
                           z3="6.1971"
                           zFract="0.27889739"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12382"
                           xFract="0.25163744"
                           y3="8.40682"
                           yFract="0.99606872"
                           z3="8.54874"
                           zFract="0.38473177"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22547"
                           xFract="0.5006481"
                           y3="2.10658"
                           yFract="0.24959479"
                           z3="4.24935"
                           zFract="0.19123987"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43377"
                           xFract="0.99926185"
                           y3="2.11099"
                           yFract="0.2501173"
                           z3="4.19711"
                           zFract="0.18888884"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30251"
                           xFract="0.74674289"
                           y3="-0.10335"
                           yFract="-0.01224526"
                           z3="8.70954"
                           zFract="0.3919685"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16434"
                           xFract="0.25643839"
                           y3="4.25318"
                           yFract="0.50393128"
                           z3="8.55295"
                           zFract="0.38492124"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10378"
                           xFract="0.24926303"
                           y3="6.33318"
                           yFract="0.75037678"
                           z3="6.41898"
                           zFract="0.28888299"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.3734"
                           xFract="0.992109"
                           y3="4.20391"
                           yFract="0.4980936"
                           z3="6.44795"
                           zFract="0.29018677"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41503"
                           xFract="0.99704147"
                           y3="6.34198"
                           yFract="0.75141943"
                           z3="4.2348"
                           zFract="0.19058506"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3221"
                           xFract="0.74906398"
                           y3="6.33233"
                           yFract="0.75027607"
                           z3="6.41261"
                           zFract="0.28859631"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.07043"
                           xFract="0.00834479"
                           y3="2.10011"
                           yFract="0.2488282"
                           z3="8.59108"
                           zFract="0.38663726"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07458"
                           xFract="0.24580332"
                           y3="0.00978"
                           yFract="0.00115877"
                           z3="4.25398"
                           zFract="0.19144824"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08382"
                           xFract="0.2468981"
                           y3="2.10096"
                           yFract="0.24892891"
                           z3="6.39272"
                           zFract="0.28770117"/>
                     <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="8.3662"
                           xFract="0.99125592"
                           y3="2.08487"
                           yFract="0.24702251"
                           z3="6.53439"
                           zFract="0.29407696"/>
                     <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="2.13539"
                           xFract="0.25300829"
                           y3="0.03187"
                           yFract="0.00377607"
                           z3="6.49578"
                           zFract="0.29233933"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43738"
                           xFract="0.99968957"
                           y3="8.38083"
                           yFract="0.99298934"
                           z3="4.42547"
                           zFract="0.19916607"/>
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                           id="a48"
                           x3="8.38001"
                           xFract="0.99289218"
                           y3="-0.00209"
                           yFract="-0.00024763"
                           z3="8.6852"
                           zFract="0.39087309"/>
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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="0.25090521"
                           y3="2.13275"
                           yFract="0.2526955"
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                           yFract="0.25517299"
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                           xFract="0.5000"
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                           xFract="0.51185071"
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                           yFract="0.24929028"
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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.77">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.74872038"
                           y3="2.23815"
                           yFract="0.26518365"
                           z3="10.05563"
                           zFract="0.4525486"/>
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                           xFract="0.75425355"
                           y3="-0.01645"
                           yFract="-0.00194905"
                           z3="4.22046"
                           zFract="0.18993969"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39356"
                           xFract="0.99449763"
                           y3="-0.00211"
                           yFract="-0.00025"
                           z3="6.47707"
                           zFract="0.2914973"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29386"
                           xFract="0.74571801"
                           y3="4.28277"
                           yFract="0.5074372"
                           z3="8.73927"
                           zFract="0.39330648"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.23867"
                           xFract="0.50221209"
                           y3="6.33664"
                           yFract="0.75078673"
                           z3="8.52518"
                           zFract="0.38367147"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20416"
                           xFract="0.49812322"
                           y3="6.32224"
                           yFract="0.74908057"
                           z3="4.2123"
                           zFract="0.18957246"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33253"
                           xFract="0.75029976"
                           y3="4.21671"
                           yFract="0.49961019"
                           z3="4.17233"
                           zFract="0.18777363"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07566"
                           xFract="0.24593128"
                           y3="4.22106"
                           yFract="0.50012559"
                           z3="4.24606"
                           zFract="0.19109181"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20007"
                           xFract="0.49763863"
                           y3="2.11953"
                           yFract="0.25112915"
                           z3="8.50955"
                           zFract="0.38296805"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.27133"
                           xFract="0.50608175"
                           y3="4.23859"
                           yFract="0.50220261"
                           z3="6.36772"
                           zFract="0.28657606"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.3926"
                           xFract="0.99438389"
                           y3="6.31377"
                           yFract="0.74807701"
                           z3="8.54508"
                           zFract="0.38456706"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26546"
                           xFract="0.50538626"
                           y3="8.42069"
                           yFract="0.99771209"
                           z3="6.3896"
                           zFract="0.28756076"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36375"
                           xFract="0.75399882"
                           y3="2.0894"
                           yFract="0.24755924"
                           z3="6.1975"
                           zFract="0.27891539"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12375"
                           xFract="0.25162915"
                           y3="8.40693"
                           yFract="0.99608175"
                           z3="8.54923"
                           zFract="0.38475383"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.22547"
                           xFract="0.5006481"
                           y3="2.10639"
                           yFract="0.24957227"
                           z3="4.24973"
                           zFract="0.19125698"/>
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                           id="a23"
                           x3="8.43399"
                           xFract="0.99928791"
                           y3="2.11059"
                           yFract="0.25006991"
                           z3="4.19742"
                           zFract="0.18890279"/>
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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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.30266"
                           xFract="0.74676066"
                           y3="-0.10295"
                           yFract="-0.01219787"
                           z3="8.71012"
                           zFract="0.3919946"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="2.16438"
                           xFract="0.25644313"
                           y3="4.25303"
                           yFract="0.50391351"
                           z3="8.55321"
                           zFract="0.38493294"/>
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                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10389"
                           xFract="0.24927607"
                           y3="6.3334"
                           yFract="0.75040284"
                           z3="6.41897"
                           zFract="0.28888254"/>
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                           x3="8.37327"
                           xFract="0.9920936"
                           y3="4.20381"
                           yFract="0.49808175"
                           z3="6.44841"
                           zFract="0.29020747"/>
                     <atom elementType="Zn"
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                           x3="8.41502"
                           xFract="0.99704028"
                           y3="6.34164"
                           yFract="0.75137915"
                           z3="4.23467"
                           zFract="0.19057921"/>
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                           x3="6.32227"
                           xFract="0.74908412"
                           y3="6.33203"
                           yFract="0.75024052"
                           z3="6.4124"
                           zFract="0.28858686"/>
                     <atom elementType="Zn"
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                           xFract="0.00829739"
                           y3="2.10008"
                           yFract="0.24882464"
                           z3="8.59203"
                           zFract="0.38668002"/>
                     <atom elementType="Zn"
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                           xFract="0.24583649"
                           y3="0.00986"
                           yFract="0.00116825"
                           z3="4.25411"
                           zFract="0.1914541"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.08377"
                           xFract="0.24689218"
                           y3="2.10086"
                           yFract="0.24891706"
                           z3="6.39334"
                           zFract="0.28772907"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <bond atomRefs2="a19 a43" order="S"/>
                     <bond atomRefs2="a19 a35" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.31878"
                           xFract="0.74867062"
                           y3="2.2400"
                           yFract="0.26540284"
                           z3="10.05829"
                           zFract="0.45266832"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36592"
                           xFract="0.75425592"
                           y3="-0.0165"
                           yFract="-0.00195498"
                           z3="4.22052"
                           zFract="0.18994239"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39337"
                           xFract="0.99447512"
                           y3="-0.00224"
                           yFract="-0.0002654"
                           z3="6.47756"
                           zFract="0.29151935"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29366"
                           xFract="0.74569431"
                           y3="4.28284"
                           yFract="0.5074455"
                           z3="8.73988"
                           zFract="0.39333393"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23868"
                           xFract="0.50221327"
                           y3="6.33653"
                           yFract="0.7507737"
                           z3="8.52524"
                           zFract="0.38367417"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20398"
                           xFract="0.4981019"
                           y3="6.32205"
                           yFract="0.74905806"
                           z3="4.21262"
                           zFract="0.18958686"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33241"
                           xFract="0.75028555"
                           y3="4.21731"
                           yFract="0.49968128"
                           z3="4.17214"
                           zFract="0.18776508"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07561"
                           xFract="0.24592536"
                           y3="4.22058"
                           yFract="0.50006872"
                           z3="4.2463"
                           zFract="0.19110261"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2002"
                           xFract="0.49765403"
                           y3="2.11932"
                           yFract="0.25110427"
                           z3="8.51017"
                           zFract="0.38299595"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.27127"
                           xFract="0.50607464"
                           y3="4.23851"
                           yFract="0.50219313"
                           z3="6.36836"
                           zFract="0.28660486"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39242"
                           xFract="0.99436256"
                           y3="6.3137"
                           yFract="0.74806872"
                           z3="8.5452"
                           zFract="0.38457246"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26541"
                           xFract="0.50538033"
                           y3="8.42048"
                           yFract="0.9976872"
                           z3="6.3900"
                           zFract="0.28757876"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3637"
                           xFract="0.75399289"
                           y3="2.08914"
                           yFract="0.24752844"
                           z3="6.19814"
                           zFract="0.27894419"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12374"
                           xFract="0.25162796"
                           y3="8.40692"
                           yFract="0.99608057"
                           z3="8.54972"
                           zFract="0.38477588"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22532"
                           xFract="0.50063033"
                           y3="2.10622"
                           yFract="0.24955213"
                           z3="4.2500"
                           zFract="0.19126913"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43434"
                           xFract="0.99932938"
                           y3="2.11024"
                           yFract="0.25002844"
                           z3="4.19769"
                           zFract="0.18891494"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30271"
                           xFract="0.74676659"
                           y3="-0.10264"
                           yFract="-0.01216114"
                           z3="8.71051"
                           zFract="0.39201215"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16446"
                           xFract="0.25645261"
                           y3="4.25296"
                           yFract="0.50390521"
                           z3="8.55352"
                           zFract="0.38494689"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10391"
                           xFract="0.24927844"
                           y3="6.33371"
                           yFract="0.75043957"
                           z3="6.41902"
                           zFract="0.28888479"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.37309"
                           xFract="0.99207227"
                           y3="4.20376"
                           yFract="0.49807583"
                           z3="6.44888"
                           zFract="0.29022862"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.4150"
                           xFract="0.99703791"
                           y3="6.34126"
                           yFract="0.75133412"
                           z3="4.23455"
                           zFract="0.19057381"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32246"
                           xFract="0.74910664"
                           y3="6.33175"
                           yFract="0.75020735"
                           z3="6.41232"
                           zFract="0.28858326"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.06952"
                           xFract="0.00823697"
                           y3="2.10016"
                           yFract="0.24883412"
                           z3="8.5928"
                           zFract="0.38671467"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07504"
                           xFract="0.24585782"
                           y3="0.00995"
                           yFract="0.00117891"
                           z3="4.25424"
                           zFract="0.19145995"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08369"
                           xFract="0.2468827"
                           y3="2.10079"
                           yFract="0.24890877"
                           z3="6.39378"
                           zFract="0.28774887"/>
                     <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="8.36604"
                           xFract="0.99123697"
                           y3="2.08499"
                           yFract="0.24703673"
                           z3="6.53622"
                           zFract="0.29415932"/>
                     <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="2.13538"
                           xFract="0.25300711"
                           y3="0.03231"
                           yFract="0.0038282"
                           z3="6.49722"
                           zFract="0.29240414"/>
                     <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="8.4377"
                           xFract="0.99972749"
                           y3="8.38205"
                           yFract="0.99313389"
                           z3="4.4268"
                           zFract="0.19922592"/>
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                           id="a48"
                           x3="8.37994"
                           xFract="0.99288389"
                           y3="-0.00198"
                           yFract="-0.0002346"
                           z3="8.68599"
                           zFract="0.39090864"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25090166"
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                           yFract="0.25263863"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.24929028"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75035071"
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                           xFract="0.73837441"
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                           yFract="0.27666943"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00179858"
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                           yFract="0.7507109"
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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="0.25405095"
                           y3="4.18316"
                           yFract="0.49563507"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.98001777"
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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.80">
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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="0.74854147"
                           y3="2.24465"
                           yFract="0.26595379"
                           z3="10.06444"
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                           xFract="0.75426303"
                           y3="-0.01669"
                           yFract="-0.00197749"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.39284"
                           xFract="0.99441232"
                           y3="-0.00255"
                           yFract="-0.00030213"
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                           zFract="0.29157516"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.74562915"
                           y3="4.28285"
                           yFract="0.50744668"
                           z3="8.74144"
                           zFract="0.39340414"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.50221682"
                           y3="6.33621"
                           yFract="0.75073578"
                           z3="8.5254"
                           zFract="0.38368137"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20348"
                           xFract="0.49804265"
                           y3="6.32156"
                           yFract="0.7490"
                           z3="4.21342"
                           zFract="0.18962286"/>
                     <atom elementType="Ni"
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                           x3="6.33209"
                           xFract="0.75024763"
                           y3="4.21897"
                           yFract="0.49987796"
                           z3="4.17162"
                           zFract="0.18774167"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07539"
                           xFract="0.24589929"
                           y3="4.21936"
                           yFract="0.49992417"
                           z3="4.24688"
                           zFract="0.19112871"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20046"
                           xFract="0.49768483"
                           y3="2.11878"
                           yFract="0.25104028"
                           z3="8.51175"
                           zFract="0.38306706"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.50605569"
                           y3="4.23833"
                           yFract="0.5021718"
                           z3="6.37003"
                           zFract="0.28668002"/>
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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="a17"
                           x3="8.3919"
                           xFract="0.99430095"
                           y3="6.31349"
                           yFract="0.74804384"
                           z3="8.54545"
                           zFract="0.38458371"/>
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                           x3="4.26522"
                           xFract="0.50535782"
                           y3="8.4199"
                           yFract="0.99761848"
                           z3="6.39105"
                           zFract="0.28762601"/>
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                           x3="6.36355"
                           xFract="0.75397512"
                           y3="2.08845"
                           yFract="0.24744668"
                           z3="6.19988"
                           zFract="0.2790225"/>
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                           xFract="0.25162796"
                           y3="8.40684"
                           yFract="0.99607109"
                           z3="8.55099"
                           zFract="0.38483303"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50057583"
                           y3="2.10578"
                           yFract="0.2495"
                           z3="4.25064"
                           zFract="0.19129793"/>
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                           xFract="0.99944194"
                           y3="2.10937"
                           yFract="0.24992536"
                           z3="4.19837"
                           zFract="0.18894554"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="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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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74677725"
                           y3="-0.10189"
                           yFract="-0.01207227"
                           z3="8.71145"
                           zFract="0.39205446"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25647749"
                           y3="4.25281"
                           yFract="0.50388744"
                           z3="8.55436"
                           zFract="0.3849847"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.33455"
                           yFract="0.7505391"
                           z3="6.41916"
                           zFract="0.28889109"/>
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                           xFract="0.99201777"
                           y3="4.20366"
                           yFract="0.49806398"
                           z3="6.45008"
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                           xFract="0.99702962"
                           y3="6.34028"
                           yFract="0.75121801"
                           z3="4.23422"
                           zFract="0.19055896"/>
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                           xFract="0.74916469"
                           y3="6.33107"
                           yFract="0.75012678"
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                           zFract="0.28857516"/>
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                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
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                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
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                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
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                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
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                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
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                     <bond atomRefs2="a31 a79" order="S"/>
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                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
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                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.31692"
                           xFract="0.74845024"
                           y3="2.24791"
                           yFract="0.26634005"
                           z3="10.06874"
                           zFract="0.45313861"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.36602"
                           xFract="0.75426777"
                           y3="-0.01681"
                           yFract="-0.00199171"
                           z3="4.22072"
                           zFract="0.1899514"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39248"
                           xFract="0.99436967"
                           y3="-0.00276"
                           yFract="-0.00032701"
                           z3="6.47967"
                           zFract="0.29161431"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29272"
                           xFract="0.74558294"
                           y3="4.28286"
                           yFract="0.50744787"
                           z3="8.74253"
                           zFract="0.3934532"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23872"
                           xFract="0.50221801"
                           y3="6.33599"
                           yFract="0.75070972"
                           z3="8.52551"
                           zFract="0.38368632"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20314"
                           xFract="0.49800237"
                           y3="6.32121"
                           yFract="0.74895853"
                           z3="4.21399"
                           zFract="0.18964851"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33186"
                           xFract="0.75022038"
                           y3="4.22013"
                           yFract="0.5000154"
                           z3="4.17127"
                           zFract="0.18772592"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07524"
                           xFract="0.24588152"
                           y3="4.2185"
                           yFract="0.49982227"
                           z3="4.24728"
                           zFract="0.19114671"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20065"
                           xFract="0.49770735"
                           y3="2.1184"
                           yFract="0.25099526"
                           z3="8.51286"
                           zFract="0.38311701"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.27099"
                           xFract="0.50604147"
                           y3="4.23821"
                           yFract="0.50215758"
                           z3="6.3712"
                           zFract="0.28673267"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.39154"
                           xFract="0.99425829"
                           y3="6.31335"
                           yFract="0.74802725"
                           z3="8.54562"
                           zFract="0.38459136"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.26509"
                           xFract="0.50534242"
                           y3="8.4195"
                           yFract="0.99757109"
                           z3="6.39179"
                           zFract="0.28765932"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36344"
                           xFract="0.75396209"
                           y3="2.08797"
                           yFract="0.24738981"
                           z3="6.2011"
                           zFract="0.27907741"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12373"
                           xFract="0.25162678"
                           y3="8.40679"
                           yFract="0.99606517"
                           z3="8.55188"
                           zFract="0.38487309"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22455"
                           xFract="0.5005391"
                           y3="2.10548"
                           yFract="0.24946445"
                           z3="4.2511"
                           zFract="0.19131863"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43595"
                           xFract="0.99952014"
                           y3="2.10876"
                           yFract="0.24985308"
                           z3="4.19885"
                           zFract="0.18896715"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30286"
                           xFract="0.74678436"
                           y3="-0.10137"
                           yFract="-0.01201066"
                           z3="8.7121"
                           zFract="0.39208371"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16481"
                           xFract="0.25649408"
                           y3="4.25271"
                           yFract="0.50387559"
                           z3="8.55495"
                           zFract="0.38501125"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10397"
                           xFract="0.24928555"
                           y3="6.33513"
                           yFract="0.75060782"
                           z3="6.41926"
                           zFract="0.28889559"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.3723"
                           xFract="0.99197867"
                           y3="4.20358"
                           yFract="0.4980545"
                           z3="6.45092"
                           zFract="0.29032043"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41488"
                           xFract="0.9970237"
                           y3="6.33959"
                           yFract="0.75113626"
                           z3="4.23399"
                           zFract="0.1905486"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32329"
                           xFract="0.74920498"
                           y3="6.33059"
                           yFract="0.75006991"
                           z3="6.41202"
                           zFract="0.28856976"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.06724"
                           xFract="0.00796682"
                           y3="2.10061"
                           yFract="0.24888744"
                           z3="8.59605"
                           zFract="0.38686094"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.07574"
                           xFract="0.24594076"
                           y3="0.01036"
                           yFract="0.00122749"
                           z3="4.2548"
                           zFract="0.19148515"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08328"
                           xFract="0.24683412"
                           y3="2.1005"
                           yFract="0.24887441"
                           z3="6.39553"
                           zFract="0.28782763"/>
                     <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="8.36616"
                           xFract="0.99125118"
                           y3="2.08541"
                           yFract="0.24708649"
                           z3="6.54049"
                           zFract="0.29435149"/>
                     <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="2.13542"
                           xFract="0.25301185"
                           y3="0.03315"
                           yFract="0.00392773"
                           z3="6.49988"
                           zFract="0.29252385"/>
                     <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="8.43849"
                           xFract="0.99982109"
                           y3="8.38451"
                           yFract="0.99342536"
                           z3="4.42935"
                           zFract="0.19934068"/>
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                           xFract="0.99288507"
                           y3="-0.00177"
                           yFract="-0.00020972"
                           z3="8.68763"
                           zFract="0.39098245"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25090166"
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                           yFract="0.25253673"
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                           yFract="0.25545853"
                           z3="8.69395"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.5117109"
                           y3="2.10438"
                           yFract="0.24933412"
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                           zFract="0.29061251"/>
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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="0.74930213"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.50017891"
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                           yFract="0.98182938"
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                           xFract="0.50448578"
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                           yFract="0.00217062"
                           z3="8.56707"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7504218"
                           y3="2.13529"
                           yFract="0.25299645"
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                           x3="6.23247"
                           xFract="0.73844431"
                           y3="2.33644"
                           yFract="0.27682938"
                           z3="9.09768"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00170735"
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                           yFract="0.75068839"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.14494"
                           xFract="0.25413981"
                           y3="4.18248"
                           yFract="0.4955545"
                           z3="6.4036"
                           zFract="0.28819082"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.00689"
                           xFract="0.00081635"
                           y3="4.28344"
                           yFract="0.50751659"
                           z3="4.30545"
                           zFract="0.19376463"/>
                     <atom elementType="O"
                           id="a68"
                           x3="8.27115"
                           xFract="0.97999408"
                           y3="4.20644"
                           yFract="0.49839336"
                           z3="8.6524"
                           zFract="0.38939694"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.18132"
                           xFract="0.25845024"
                           y3="6.30997"
                           yFract="0.74762678"
                           z3="4.24267"
                           zFract="0.19093924"/>
                     <atom elementType="O"
                           id="a71"
                           x3="2.06983"
                           xFract="0.24524052"
                           y3="6.29866"
                           yFract="0.74628673"
                           z3="8.66235"
                           zFract="0.38984473"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a73"
                           x3="4.19441"
                           xFract="0.49696801"
                           y3="6.33191"
                           yFract="0.7502263"
                           z3="6.45772"
                           zFract="0.29062646"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a75"
                           x3="6.3072"
                           xFract="0.74729858"
                           y3="4.17166"
                           yFract="0.49427251"
                           z3="6.15078"
                           zFract="0.27681278"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.18663"
                           xFract="0.49604621"
                           y3="4.3555"
                           yFract="0.5160545"
                           z3="4.22571"
                           zFract="0.19017597"/>
                     <atom elementType="O"
                           id="a78"
                           x3="4.33131"
                           xFract="0.51318839"
                           y3="4.23319"
                           yFract="0.5015628"
                           z3="8.51705"
                           zFract="0.38330558"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.22021"
                           xFract="0.73699171"
                           y3="6.29232"
                           yFract="0.74553555"
                           z3="4.24077"
                           zFract="0.19085374"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.31098"
                           xFract="0.74774645"
                           y3="6.16245"
                           yFract="0.7301481"
                           z3="8.53972"
                           zFract="0.38432583"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a61" order="S"/>
                     <bond atomRefs2="a2 a55" order="S"/>
                     <bond atomRefs2="a2 a60" order="S"/>
                     <bond atomRefs2="a2 a54" order="S"/>
                     <bond atomRefs2="a3 a56" order="S"/>
                     <bond atomRefs2="a3 a54" order="S"/>
                     <bond atomRefs2="a3 a59" order="S"/>
                     <bond atomRefs2="a4 a55" order="S"/>
                     <bond atomRefs2="a4 a43" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a50" order="S"/>
                     <bond atomRefs2="a5 a49" order="S"/>
                     <bond atomRefs2="a5 a44" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a64" order="S"/>
                     <bond atomRefs2="a6 a68" order="S"/>
                     <bond atomRefs2="a6 a81" order="S"/>
                     <bond atomRefs2="a6 a78" order="S"/>
                     <bond atomRefs2="a6 a61" order="S"/>
                     <bond atomRefs2="a7 a69" order="S"/>
                     <bond atomRefs2="a7 a64" order="S"/>
                     <bond atomRefs2="a7 a62" order="S"/>
                     <bond atomRefs2="a7 a70" order="S"/>
                     <bond atomRefs2="a7 a72" order="S"/>
                     <bond atomRefs2="a8 a69" order="S"/>
                     <bond atomRefs2="a8 a64" order="S"/>
                     <bond atomRefs2="a8 a66" order="S"/>
                     <bond atomRefs2="a8 a49" order="S"/>
                     <bond atomRefs2="a8 a76" order="S"/>
                     <bond atomRefs2="a9 a78" order="S"/>
                     <bond atomRefs2="a9 a81" order="S"/>
                     <bond atomRefs2="a9 a73" order="S"/>
                     <bond atomRefs2="a10 a70" order="S"/>
                     <bond atomRefs2="a10 a77" order="S"/>
                     <bond atomRefs2="a10 a57" order="S"/>
                     <bond atomRefs2="a10 a80" order="S"/>
                     <bond atomRefs2="a10 a72" order="S"/>
                     <bond atomRefs2="a11 a74" order="S"/>
                     <bond atomRefs2="a11 a80" order="S"/>
                     <bond atomRefs2="a11 a60" order="S"/>
                     <bond atomRefs2="a11 a75" order="S"/>
                     <bond atomRefs2="a11 a77" order="S"/>
                     <bond atomRefs2="a12 a50" order="S"/>
                     <bond atomRefs2="a12 a65" order="S"/>
                     <bond atomRefs2="a12 a67" order="S"/>
                     <bond atomRefs2="a12 a70" order="S"/>
                     <bond atomRefs2="a12 a77" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a64" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a51" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a53" order="S"/>
                     <bond atomRefs2="a13 a61" order="S"/>
                     <bond atomRefs2="a13 a58" order="S"/>
                     <bond atomRefs2="a13 a78" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a76" order="S"/>
                     <bond atomRefs2="a14 a72" order="S"/>
                     <bond atomRefs2="a14 a74" order="S"/>
                     <bond atomRefs2="a14 a64" order="S"/>
                     <bond atomRefs2="a14 a77" order="S"/>
                     <bond atomRefs2="a14 a52" order="S"/>
                     <bond atomRefs2="a15 a78" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a53" order="S"/>
                     <bond atomRefs2="a15 a75" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a77" order="S"/>
                     <bond atomRefs2="a15 a73" order="S"/>
                     <bond atomRefs2="a15 a65" order="S"/>
                     <bond atomRefs2="a16 a56" order="S"/>
                     <bond atomRefs2="a16 a54" order="S"/>
                     <bond atomRefs2="a16 a52" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a17 a68" order="S"/>
                     <bond atomRefs2="a17 a81" order="S"/>
                     <bond atomRefs2="a18 a57" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a73" order="S"/>
                     <bond atomRefs2="a19 a55" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a19 a75" order="S"/>
                     <bond atomRefs2="a19 a43" order="S"/>
                     <bond atomRefs2="a19 a35" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">-0.000 0.008 0.008 0.000 0.004 -0.004 0.004 0.005 0.008 -0.000 0.006 0.003 0.003 0.000 -0.000 0.000 0.002 0.001 -0.001 -0.000 0.000 0.003 -0.001 -0.001 -0.003 -0.000 0.003 -0.003 0.015 -0.002 0.004 -0.002 0.001 0.000 0.005 -0.001 -0.003 -0.001 0.004 0.014 0.001 0.005 0.005 0.012 0.005 0.008 0.011 0.004 0.008 0.006 0.000 0.003 0.002 0.012 0.008 0.006 0.005 0.004 0.000 0.009 -0.001 0.004 0.005 0.018 0.001 0.007 0.008 0.001 0.009 0.007 0.004 0.005 0.007 0.003 0.002 0.004 0.006 0.004 0.001 0.011 0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.010 0.006 0.001 0.002 -0.000 0.002 0.005 0.012 0.005 0.007 0.004 0.003 0.001 -0.000 0.001 0.003 0.002 -0.001 0.000 0.003 0.001 -0.001 0.001 -0.000 0.006 0.003 0.001 0.010 -0.001 0.003 -0.001 0.006 0.001 0.007 0.004 -0.003 0.001 0.005 0.010 0.002 0.126 0.064 0.128 0.054 0.113 0.153 0.059 0.107 0.107 0.003 0.049 0.034 0.054 0.127 0.059 0.041 0.057 -0.079 0.097 0.003 0.113 0.054 0.214 0.011 0.112 0.115 0.011 0.175 0.084 0.045 0.112 0.111 -0.050 0.010 0.028 0.049 0.055 -0.064 0.073 0.067</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.427 1.225 1.504 1.348 -0.138 1.337 1.310 1.473 0.750 1.189 0.002 0.001 0.000 -0.000 0.000 0.001 0.001 -0.001 -0.000 0.001 0.203 0.380 0.498 0.356 0.282 -0.478 0.063 -0.349 0.550 -0.480 0.000 0.008 0.003 0.009 0.007 -0.002 0.001 0.007 0.002 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">-0.000 1.445 1.239 1.505 1.354 -0.142 1.343 1.321 1.493 0.755 1.202 0.008 0.007 0.002 -0.001 0.002 0.005 0.004 -0.003 -0.000 0.003 0.208 0.378 0.498 0.353 0.288 -0.472 0.061 -0.324 0.547 -0.474 -0.002 0.015 0.004 0.021 0.011 -0.008 0.002 0.016 0.026 0.006 0.132 0.070 0.140 0.059 0.121 0.164 0.063 0.115 0.113 0.003 0.052 0.036 0.065 0.135 0.065 0.047 0.062 -0.078 0.106 0.003 0.117 0.059 0.232 0.012 0.119 0.123 0.011 0.184 0.091 0.049 0.116 0.119 -0.047 0.012 0.032 0.055 0.060 -0.063 0.084 0.072</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.308</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.806</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.491</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.605</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.49953611</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.48704355</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.49328983</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6697</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5951654E-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="6.31692"
                        xFract="0.74845024"
                        y3="2.24791"
                        yFract="0.26634005"
                        z3="10.06874"
                        zFract="0.45313861"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.36602"
                        xFract="0.75426777"
                        y3="-0.01681"
                        yFract="-0.00199171"
                        z3="4.22072"
                        zFract="0.1899514"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.39248"
                        xFract="0.99436967"
                        y3="-0.00276"
                        yFract="-0.00032701"
                        z3="6.47967"
                        zFract="0.29161431"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.29272"
                        xFract="0.74558294"
                        y3="4.28286"
                        yFract="0.50744787"
                        z3="8.74253"
                        zFract="0.3934532"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.23872"
                        xFract="0.50221801"
                        y3="6.33599"
                        yFract="0.75070972"
                        z3="8.52551"
                        zFract="0.38368632"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.20314"
                        xFract="0.49800237"
                        y3="6.32121"
                        yFract="0.74895853"
                        z3="4.21399"
                        zFract="0.18964851"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.33186"
                        xFract="0.75022038"
                        y3="4.22013"
                        yFract="0.5000154"
                        z3="4.17127"
                        zFract="0.18772592"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.07524"
                        xFract="0.24588152"
                        y3="4.2185"
                        yFract="0.49982227"
                        z3="4.24728"
                        zFract="0.19114671"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.20065"
                        xFract="0.49770735"
                        y3="2.1184"
                        yFract="0.25099526"
                        z3="8.51286"
                        zFract="0.38311701"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="4.27099"
                        xFract="0.50604147"
                        y3="4.23821"
                        yFract="0.50215758"
                        z3="6.3712"
                        zFract="0.28673267"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.2200"
                        xFract="0.5000"
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                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
                  <bond atomRefs2="a33 a76" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a63" order="S"/>
                  <bond atomRefs2="a34 a71" order="S"/>
                  <bond atomRefs2="a34 a70" order="S"/>
                  <bond atomRefs2="a34 a73" order="S"/>
                  <bond atomRefs2="a34 a65" order="S"/>
                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a75" order="S"/>
                  <bond atomRefs2="a36 a80" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a81" order="S"/>
                  <bond atomRefs2="a37 a80" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
                  <bond atomRefs2="a37 a73" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a41 a50" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a65" order="S"/>
                  <bond atomRefs2="a41 a53" 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>
</module>
