<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-02-28T13:19:18.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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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>
               </crystal>
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                        zFract="0.0000"/>
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                  <bond atomRefs2="a37 a61" order="S"/>
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                  <bond atomRefs2="a37 a81" order="S"/>
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                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a38 a64" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
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                  <bond atomRefs2="a40 a61" order="S"/>
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                  <bond atomRefs2="a41 a60" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
                  <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:gga">
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               <parameter dictRef="v:lexch">
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               <parameter dictRef="v:libxc">
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               <parameter dictRef="v:voskown">
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
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                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
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                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
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                     <bond atomRefs2="a32 a52" order="S"/>
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                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a81" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                  </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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33201"
                           xFract="0.75023815"
                           y3="2.10773"
                           yFract="0.24973104"
                           z3="9.40301"
                           zFract="0.42317777"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21488"
                           xFract="0.49939336"
                           y3="4.21465"
                           yFract="0.49936611"
                           z3="6.32283"
                           zFract="0.28455581"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21406"
                           xFract="0.49929621"
                           y3="6.32944"
                           yFract="0.74993365"
                           z3="4.22485"
                           zFract="0.19013726"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.13926"
                           xFract="0.49043365"
                           y3="2.1040"
                           yFract="0.2492891"
                           z3="8.43409"
                           zFract="0.37957201"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21447"
                           xFract="0.49934479"
                           y3="2.11429"
                           yFract="0.25050829"
                           z3="4.20925"
                           zFract="0.18943519"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11098"
                           xFract="0.25011611"
                           y3="2.10642"
                           yFract="0.24957583"
                           z3="6.34438"
                           zFract="0.28552565"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00491"
                           xFract="0.00058175"
                           y3="4.21572"
                           yFract="0.49949289"
                           z3="6.32179"
                           zFract="0.284509"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21556"
                           xFract="0.49947393"
                           y3="6.33958"
                           yFract="0.75113507"
                           z3="8.42819"
                           zFract="0.37930648"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11219"
                           xFract="0.25025948"
                           y3="-0.00116"
                           yFract="-0.00013744"
                           z3="4.21272"
                           zFract="0.18959136"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10348"
                           xFract="0.24922749"
                           y3="6.33021"
                           yFract="0.75002488"
                           z3="6.32277"
                           zFract="0.28455311"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33381"
                           xFract="0.75045142"
                           y3="2.12193"
                           yFract="0.25141351"
                           z3="6.2773"
                           zFract="0.28250675"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20349"
                           xFract="0.49804384"
                           y3="0.00817"
                           yFract="0.00096801"
                           z3="6.33028"
                           zFract="0.28489109"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00459"
                           xFract="0.00054384"
                           y3="6.34162"
                           yFract="0.75137678"
                           z3="8.42286"
                           zFract="0.37906661"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10778"
                           xFract="0.24973697"
                           y3="4.19756"
                           yFract="0.49734123"
                           z3="8.41772"
                           zFract="0.37883528"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0033"
                           xFract="0.000391"
                           y3="2.12111"
                           yFract="0.25131635"
                           z3="4.22418"
                           zFract="0.19010711"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.07509"
                           xFract="0.00889692"
                           y3="2.10327"
                           yFract="0.24920261"
                           z3="8.46421"
                           zFract="0.38092754"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10818"
                           xFract="0.24978436"
                           y3="4.21943"
                           yFract="0.49993246"
                           z3="4.21566"
                           zFract="0.18972367"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00471"
                           xFract="0.00055806"
                           y3="6.32459"
                           yFract="0.749359"
                           z3="4.21501"
                           zFract="0.18969442"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10537"
                           xFract="0.24945142"
                           y3="0.0121"
                           yFract="0.00143365"
                           z3="8.47628"
                           zFract="0.38147075"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33328"
                           xFract="0.75038863"
                           y3="4.21833"
                           yFract="0.49980213"
                           z3="4.21466"
                           zFract="0.18967867"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33488"
                           xFract="0.7505782"
                           y3="6.3214"
                           yFract="0.74898104"
                           z3="6.32351"
                           zFract="0.28458641"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0191"
                           xFract="0.00226303"
                           y3="0.0045"
                           yFract="0.00053318"
                           z3="6.33386"
                           zFract="0.28505221"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32978"
                           xFract="0.74997393"
                           y3="0.00044"
                           yFract="0.00005213"
                           z3="4.20487"
                           zFract="0.18923807"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33195"
                           xFract="0.75023104"
                           y3="4.29025"
                           yFract="0.50832346"
                           z3="8.4167"
                           zFract="0.37878938"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3314"
                           xFract="0.75016588"
                           y3="-0.07034"
                           yFract="-0.00833412"
                           z3="8.42919"
                           zFract="0.37935149"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01977"
                           xFract="-0.00234242"
                           y3="2.13122"
                           yFract="0.25251422"
                           z3="6.27968"
                           zFract="0.28261386"/>
                     <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="2.13114"
                           xFract="0.25250474"
                           y3="-0.00948"
                           yFract="-0.00112322"
                           z3="6.27108"
                           zFract="0.28222682"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01488"
                           xFract="0.00176303"
                           y3="0.02456"
                           yFract="0.00290995"
                           z3="4.2209"
                           zFract="0.1899595"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00368246"
                           y3="-0.0009"
                           yFract="-0.00010664"
                           z3="8.46487"
                           zFract="0.38095725"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25008294"
                           y3="2.1025"
                           yFract="0.24911137"
                           z3="4.22827"
                           zFract="0.19029118"/>
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                           xFract="0.25308294"
                           y3="2.11784"
                           yFract="0.25092891"
                           z3="8.44363"
                           zFract="0.38000135"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.23848"
                           xFract="0.50218957"
                           y3="2.11329"
                           yFract="0.25038981"
                           z3="6.33107"
                           zFract="0.28492664"/>
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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="0.74712204"
                           y3="0.03578"
                           yFract="0.00423934"
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                           zFract="0.28540189"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49827725"
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                           yFract="-0.00114573"
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                           xFract="0.5036872"
                           y3="0.0090"
                           yFract="0.00106635"
                           z3="8.44889"
                           zFract="0.38023807"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33188"
                           xFract="0.75022275"
                           y3="2.11197"
                           yFract="0.25023341"
                           z3="4.24219"
                           zFract="0.19091764"/>
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                           x3="6.31228"
                           xFract="0.74790047"
                           y3="2.11583"
                           yFract="0.25069076"
                           z3="8.53885"
                           zFract="0.38428668"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0150"
                           xFract="0.00177725"
                           y3="6.30978"
                           yFract="0.74760427"
                           z3="6.34912"
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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="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a81" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.33337"
                           xFract="0.75039929"
                           y3="2.10695"
                           yFract="0.24963863"
                           z3="9.44984"
                           zFract="0.42528533"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21381"
                           xFract="0.49926659"
                           y3="4.2133"
                           yFract="0.49920616"
                           z3="6.32189"
                           zFract="0.2845135"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21223"
                           xFract="0.49907938"
                           y3="6.32975"
                           yFract="0.74997038"
                           z3="4.22637"
                           zFract="0.19020567"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.12396"
                           xFract="0.48862085"
                           y3="2.10266"
                           yFract="0.24913033"
                           z3="8.43224"
                           zFract="0.37948875"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21262"
                           xFract="0.49912559"
                           y3="2.11521"
                           yFract="0.2506173"
                           z3="4.20654"
                           zFract="0.18931323"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11069"
                           xFract="0.25008175"
                           y3="2.10528"
                           yFract="0.24944076"
                           z3="6.3460"
                           zFract="0.28559856"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0059"
                           xFract="0.00069905"
                           y3="4.21386"
                           yFract="0.49927251"
                           z3="6.3206"
                           zFract="0.28445545"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21269"
                           xFract="0.49913389"
                           y3="6.3415"
                           yFract="0.75136256"
                           z3="8.42569"
                           zFract="0.37919397"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11271"
                           xFract="0.25032109"
                           y3="-0.00142"
                           yFract="-0.00016825"
                           z3="4.21018"
                           zFract="0.18947705"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10228"
                           xFract="0.24908531"
                           y3="6.33024"
                           yFract="0.75002844"
                           z3="6.32189"
                           zFract="0.2845135"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33472"
                           xFract="0.75055924"
                           y3="2.12438"
                           yFract="0.25170379"
                           z3="6.26869"
                           zFract="0.28211926"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19982"
                           xFract="0.497609"
                           y3="0.01056"
                           yFract="0.00125118"
                           z3="6.33063"
                           zFract="0.28490684"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00751"
                           xFract="0.00088981"
                           y3="6.34383"
                           yFract="0.75163863"
                           z3="8.41973"
                           zFract="0.37892574"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10723"
                           xFract="0.2496718"
                           y3="4.19404"
                           yFract="0.49692417"
                           z3="8.41267"
                           zFract="0.37860801"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00458"
                           xFract="0.00054265"
                           y3="2.12348"
                           yFract="0.25159716"
                           z3="4.22443"
                           zFract="0.19011836"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.09104"
                           xFract="0.01078673"
                           y3="2.10119"
                           yFract="0.24895616"
                           z3="8.4696"
                           zFract="0.38117012"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10767"
                           xFract="0.24972393"
                           y3="4.2192"
                           yFract="0.49990521"
                           z3="4.21501"
                           zFract="0.18969442"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00609"
                           xFract="0.00072156"
                           y3="6.3235"
                           yFract="0.74922986"
                           z3="4.21375"
                           zFract="0.18963771"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10387"
                           xFract="0.2492737"
                           y3="0.01365"
                           yFract="0.0016173"
                           z3="8.48497"
                           zFract="0.38186184"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33423"
                           xFract="0.75050118"
                           y3="4.2180"
                           yFract="0.49976303"
                           z3="4.21365"
                           zFract="0.18963321"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33583"
                           xFract="0.75069076"
                           y3="6.31976"
                           yFract="0.74878673"
                           z3="6.32108"
                           zFract="0.28447705"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0236"
                           xFract="0.00279621"
                           y3="0.00652"
                           yFract="0.00077251"
                           z3="6.33499"
                           zFract="0.28510306"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32988"
                           xFract="0.74998578"
                           y3="0.00048"
                           yFract="0.00005687"
                           z3="4.20206"
                           zFract="0.18911161"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33239"
                           xFract="0.75028318"
                           y3="4.30338"
                           yFract="0.50987915"
                           z3="8.41198"
                           zFract="0.37857696"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33138"
                           xFract="0.75016351"
                           y3="-0.08348"
                           yFract="-0.009891"
                           z3="8.42669"
                           zFract="0.37923897"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02362"
                           xFract="-0.00279858"
                           y3="2.13605"
                           yFract="0.25308649"
                           z3="6.26957"
                           zFract="0.28215887"/>
                     <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="2.1353"
                           xFract="0.25299763"
                           y3="-0.01125"
                           yFract="-0.00133294"
                           z3="6.25935"
                           zFract="0.28169892"/>
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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="0.01785"
                           xFract="0.00211493"
                           y3="0.03003"
                           yFract="0.00355806"
                           z3="4.22138"
                           zFract="0.1899811"/>
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                           id="a48"
                           x3="-0.0379"
                           xFract="-0.00449052"
                           y3="-0.00082"
                           yFract="-0.00009716"
                           z3="8.47065"
                           zFract="0.38121737"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25020261"
                           y3="2.10141"
                           yFract="0.24898223"
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                           zFract="0.38006436"/>
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                           yFract="0.2500"
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                           yFract="0.25054147"
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                           zFract="0.2849856"/>
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.6">
                  <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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                           xFract="0.75056043"
                           y3="2.10595"
                           yFract="0.24952014"
                           z3="9.47712"
                           zFract="0.42651305"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21207"
                           xFract="0.49906043"
                           y3="4.2113"
                           yFract="0.49896919"
                           z3="6.31992"
                           zFract="0.28442484"/>
                     <atom elementType="Ni"
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                           x3="4.20977"
                           xFract="0.49878791"
                           y3="6.32986"
                           yFract="0.74998341"
                           z3="4.22844"
                           zFract="0.19029883"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.09758"
                           xFract="0.48549526"
                           y3="2.10055"
                           yFract="0.24888033"
                           z3="8.42985"
                           zFract="0.37938119"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21022"
                           xFract="0.49884123"
                           y3="2.1167"
                           yFract="0.25079384"
                           z3="4.20258"
                           zFract="0.18913501"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11067"
                           xFract="0.25007938"
                           y3="2.10376"
                           yFract="0.24926066"
                           z3="6.34998"
                           zFract="0.28577768"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00754"
                           xFract="0.00089336"
                           y3="4.2117"
                           yFract="0.49901659"
                           z3="6.31825"
                           zFract="0.28434968"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20976"
                           xFract="0.49878673"
                           y3="6.34471"
                           yFract="0.75174289"
                           z3="8.42172"
                           zFract="0.3790153"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11351"
                           xFract="0.25041588"
                           y3="-0.00183"
                           yFract="-0.00021682"
                           z3="4.20699"
                           zFract="0.18933348"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10018"
                           xFract="0.24883649"
                           y3="6.33031"
                           yFract="0.75003673"
                           z3="6.31996"
                           zFract="0.28442664"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3361"
                           xFract="0.75072275"
                           y3="2.12841"
                           yFract="0.25218128"
                           z3="6.25256"
                           zFract="0.28139334"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19402"
                           xFract="0.4969218"
                           y3="0.01384"
                           yFract="0.00163981"
                           z3="6.33101"
                           zFract="0.28492394"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0105"
                           xFract="0.00124408"
                           y3="6.34763"
                           yFract="0.75208886"
                           z3="8.41429"
                           zFract="0.37868092"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10641"
                           xFract="0.24957464"
                           y3="4.18724"
                           yFract="0.49611848"
                           z3="8.40487"
                           zFract="0.37825698"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00614"
                           xFract="0.00072749"
                           y3="2.1273"
                           yFract="0.25204976"
                           z3="4.22544"
                           zFract="0.19016382"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.11682"
                           xFract="0.01384123"
                           y3="2.0984"
                           yFract="0.24862559"
                           z3="8.47817"
                           zFract="0.38155581"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="2.10695"
                           xFract="0.24963863"
                           y3="4.21892"
                           yFract="0.49987204"
                           z3="4.21376"
                           zFract="0.18963816"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00798"
                           xFract="0.0009455"
                           y3="6.32168"
                           yFract="0.74901422"
                           z3="4.21193"
                           zFract="0.18955581"/>
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                           id="a28"
                           x3="2.10191"
                           xFract="0.24904147"
                           y3="0.01706"
                           yFract="0.00202133"
                           z3="8.49821"
                           zFract="0.3824577"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="6.33555"
                           xFract="0.75065758"
                           y3="4.21745"
                           yFract="0.49969787"
                           z3="4.21194"
                           zFract="0.18955626"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="6.33744"
                           xFract="0.75088152"
                           y3="6.31695"
                           yFract="0.74845379"
                           z3="6.31817"
                           zFract="0.28434608"/>
                     <atom elementType="Zn"
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                           x3="0.03048"
                           xFract="0.00361137"
                           y3="0.00884"
                           yFract="0.00104739"
                           z3="6.33662"
                           zFract="0.28517642"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3299"
                           xFract="0.74998815"
                           y3="0.00059"
                           yFract="0.00006991"
                           z3="4.19719"
                           zFract="0.18889244"/>
                     <atom elementType="Zn"
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                           x3="6.33307"
                           xFract="0.75036374"
                           y3="4.32619"
                           yFract="0.51258175"
                           z3="8.40422"
                           zFract="0.37822772"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.33162"
                           xFract="0.75019194"
                           y3="-0.10632"
                           yFract="-0.01259716"
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                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
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                     <bond atomRefs2="a40 a61" order="S"/>
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                     <bond atomRefs2="a41 a74" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           x3="6.33649"
                           xFract="0.75076896"
                           y3="2.10522"
                           yFract="0.24943365"
                           z3="9.49546"
                           zFract="0.42733843"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2114"
                           xFract="0.49898104"
                           y3="4.20687"
                           yFract="0.49844431"
                           z3="6.32366"
                           zFract="0.28459316"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20341"
                           xFract="0.49803436"
                           y3="6.33371"
                           yFract="0.75043957"
                           z3="4.23414"
                           zFract="0.19055536"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.10258"
                           xFract="0.48608768"
                           y3="2.09885"
                           yFract="0.24867891"
                           z3="8.42333"
                           zFract="0.37908776"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20293"
                           xFract="0.49797749"
                           y3="2.11803"
                           yFract="0.25095142"
                           z3="4.19705"
                           zFract="0.18888614"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10619"
                           xFract="0.24954858"
                           y3="2.09901"
                           yFract="0.24869787"
                           z3="6.3403"
                           zFract="0.28534203"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00758"
                           xFract="0.0008981"
                           y3="4.2015"
                           yFract="0.49780806"
                           z3="6.32099"
                           zFract="0.284473"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19196"
                           xFract="0.49667773"
                           y3="6.34641"
                           yFract="0.75194431"
                           z3="8.41861"
                           zFract="0.37887534"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11426"
                           xFract="0.25050474"
                           y3="-0.00219"
                           yFract="-0.00025948"
                           z3="4.19364"
                           zFract="0.18873267"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10014"
                           xFract="0.24883175"
                           y3="6.33016"
                           yFract="0.75001896"
                           z3="6.32312"
                           zFract="0.28456886"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33763"
                           xFract="0.75090403"
                           y3="2.12951"
                           yFract="0.25231161"
                           z3="6.25575"
                           zFract="0.2815369"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19015"
                           xFract="0.49646327"
                           y3="0.02234"
                           yFract="0.00264692"
                           z3="6.33381"
                           zFract="0.28504995"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02832"
                           xFract="0.00335545"
                           y3="6.34848"
                           yFract="0.75218957"
                           z3="8.4150"
                           zFract="0.37871287"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10533"
                           xFract="0.24944668"
                           y3="4.19333"
                           yFract="0.49684005"
                           z3="8.39672"
                           zFract="0.37789019"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0120"
                           xFract="0.0014218"
                           y3="2.1296"
                           yFract="0.25232227"
                           z3="4.21847"
                           zFract="0.18985014"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.13796"
                           xFract="0.01634597"
                           y3="2.09102"
                           yFract="0.24775118"
                           z3="8.49032"
                           zFract="0.38210261"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10541"
                           xFract="0.24945616"
                           y3="4.21802"
                           yFract="0.4997654"
                           z3="4.21472"
                           zFract="0.18968137"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01304"
                           xFract="0.00154502"
                           y3="6.32027"
                           yFract="0.74884716"
                           z3="4.20871"
                           zFract="0.18941089"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09626"
                           xFract="0.24837204"
                           y3="0.01135"
                           yFract="0.00134479"
                           z3="8.52044"
                           zFract="0.38345815"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33862"
                           xFract="0.75102133"
                           y3="4.21706"
                           yFract="0.49965166"
                           z3="4.21191"
                           zFract="0.18955491"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33819"
                           xFract="0.75097038"
                           y3="6.31587"
                           yFract="0.74832583"
                           z3="6.30629"
                           zFract="0.28381143"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.03961"
                           xFract="0.00469313"
                           y3="0.02082"
                           yFract="0.00246682"
                           z3="6.3402"
                           zFract="0.28533753"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33099"
                           xFract="0.7501173"
                           y3="0.00081"
                           yFract="0.00009597"
                           z3="4.19738"
                           zFract="0.18890099"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33301"
                           xFract="0.75035664"
                           y3="4.32892"
                           yFract="0.51290521"
                           z3="8.40033"
                           zFract="0.37805266"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32832"
                           xFract="0.74980095"
                           y3="-0.11057"
                           yFract="-0.01310071"
                           z3="8.41789"
                           zFract="0.37884293"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.02962"
                           xFract="-0.00350948"
                           y3="2.15305"
                           yFract="0.25510071"
                           z3="6.24164"
                           zFract="0.28090189"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.14458"
                           xFract="0.25409716"
                           y3="-0.01484"
                           yFract="-0.00175829"
                           z3="6.22882"
                           zFract="0.28032493"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.02567"
                           xFract="0.00304147"
                           y3="0.04795"
                           yFract="0.00568128"
                           z3="4.22388"
                           zFract="0.19009361"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.05721"
                           xFract="-0.00677844"
                           y3="0.00131"
                           yFract="0.00015521"
                           z3="8.49137"
                           zFract="0.38214986"/>
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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="2.12063"
                           xFract="0.25125948"
                           y3="2.10227"
                           yFract="0.24908412"
                           z3="4.23919"
                           zFract="0.19078263"/>
                     <atom elementType="O"
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                           x3="2.15293"
                           xFract="0.25508649"
                           y3="2.12125"
                           yFract="0.25133294"
                           z3="8.45345"
                           zFract="0.38044329"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.24886"
                           xFract="0.50341943"
                           y3="2.12276"
                           yFract="0.25151185"
                           z3="6.33998"
                           zFract="0.28532763"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.34106"
                           xFract="0.75131043"
                           y3="2.10349"
                           yFract="0.24922867"
                           z3="9.54242"
                           zFract="0.42945185"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21027"
                           xFract="0.49884716"
                           y3="4.19925"
                           yFract="0.49754147"
                           z3="6.33169"
                           zFract="0.28495455"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19209"
                           xFract="0.49669313"
                           y3="6.34079"
                           yFract="0.75127844"
                           z3="4.2451"
                           zFract="0.1910486"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.11468"
                           xFract="0.48752133"
                           y3="2.09621"
                           yFract="0.24836611"
                           z3="8.41211"
                           zFract="0.37858281"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.19031"
                           xFract="0.49648223"
                           y3="2.12093"
                           yFract="0.25129502"
                           z3="4.18653"
                           zFract="0.18841269"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.0980"
                           xFract="0.2485782"
                           y3="2.09013"
                           yFract="0.24764573"
                           z3="6.32296"
                           zFract="0.28456166"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00725"
                           xFract="0.000859"
                           y3="4.18374"
                           yFract="0.49570379"
                           z3="6.32773"
                           zFract="0.28477633"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.1613"
                           xFract="0.49304502"
                           y3="6.34904"
                           yFract="0.75225592"
                           z3="8.41438"
                           zFract="0.37868497"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11568"
                           xFract="0.25067299"
                           y3="-0.00366"
                           yFract="-0.00043365"
                           z3="4.16928"
                           zFract="0.18763636"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10003"
                           xFract="0.24881872"
                           y3="6.33005"
                           yFract="0.75000592"
                           z3="6.3282"
                           zFract="0.28479748"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34064"
                           xFract="0.75126066"
                           y3="2.13111"
                           yFract="0.25250118"
                           z3="6.26202"
                           zFract="0.28181908"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.1834"
                           xFract="0.49566351"
                           y3="0.03775"
                           yFract="0.00447275"
                           z3="6.33931"
                           zFract="0.28529748"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.05898"
                           xFract="0.00698815"
                           y3="6.3494"
                           yFract="0.75229858"
                           z3="8.41827"
                           zFract="0.37886004"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10371"
                           xFract="0.24925474"
                           y3="4.20344"
                           yFract="0.49803791"
                           z3="8.38353"
                           zFract="0.37729658"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.02215"
                           xFract="0.00262441"
                           y3="2.13354"
                           yFract="0.2527891"
                           z3="4.20416"
                           zFract="0.18920612"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.1748"
                           xFract="0.0207109"
                           y3="2.07656"
                           yFract="0.24603791"
                           z3="8.51429"
                           zFract="0.38318137"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10272"
                           xFract="0.24913744"
                           y3="4.2171"
                           yFract="0.4996564"
                           z3="4.2170"
                           zFract="0.18978398"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0228"
                           xFract="0.00270142"
                           y3="6.31765"
                           yFract="0.74853673"
                           z3="4.20302"
                           zFract="0.18915482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.08534"
                           xFract="0.2470782"
                           y3="0.00083"
                           yFract="0.00009834"
                           z3="8.56282"
                           zFract="0.38536544"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34422"
                           xFract="0.75168483"
                           y3="4.2162"
                           yFract="0.49954976"
                           z3="4.21219"
                           zFract="0.18956751"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34002"
                           xFract="0.7511872"
                           y3="6.31417"
                           yFract="0.74812441"
                           z3="6.28636"
                           zFract="0.28291449"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.05658"
                           xFract="0.00670379"
                           y3="0.04329"
                           yFract="0.00512915"
                           z3="6.34753"
                           zFract="0.28566742"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33352"
                           xFract="0.75041706"
                           y3="0.00143"
                           yFract="0.00016943"
                           z3="4.19831"
                           zFract="0.18894284"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33279"
                           xFract="0.75033057"
                           y3="4.33273"
                           yFract="0.51335664"
                           z3="8.39533"
                           zFract="0.37782763"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32177"
                           xFract="0.74902488"
                           y3="-0.11748"
                           yFract="-0.01391943"
                           z3="8.40949"
                           zFract="0.3784649"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02832"
                           xFract="-0.00335545"
                           y3="2.1689"
                           yFract="0.25697867"
                           z3="6.22282"
                           zFract="0.28005491"/>
                     <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="2.14766"
                           xFract="0.25446209"
                           y3="-0.0155"
                           yFract="-0.00183649"
                           z3="6.2105"
                           zFract="0.27950045"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.03071"
                           xFract="0.00363863"
                           y3="0.06433"
                           yFract="0.00762204"
                           z3="4.22755"
                           zFract="0.19025878"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.07114"
                           xFract="-0.00842891"
                           y3="0.00616"
                           yFract="0.00072986"
                           z3="8.51262"
                           zFract="0.38310621"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25303555"
                           y3="2.10833"
                           yFract="0.24980213"
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                           zFract="0.19119757"/>
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                           yFract="0.25105095"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.25290877"
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                           zFract="0.28591044"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.00160545"
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                           yFract="0.2500"
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                           xFract="0.74775948"
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                           xFract="0.74137678"
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                           yFract="0.25282701"
                           z3="8.57624"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00178199"
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                           yFract="0.74451185"
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                           zFract="0.28718317"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.10633"
                           xFract="0.24956517"
                           y3="4.20907"
                           yFract="0.49870498"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.11">
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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="0.75143365"
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                           yFract="0.75136019"
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                           y3="0.0000"
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                           yFract="0.24836137"
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                           z3="4.18534"
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                           xFract="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.34909"
                           yFract="0.75226185"
                           z3="8.41462"
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                           z3="6.32839"
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                           xFract="0.75130687"
                           y3="2.13109"
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                           z3="6.26281"
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                           y3="0.03917"
                           yFract="0.004641"
                           z3="6.34001"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.0000"/>
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                           y3="6.34921"
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                           y3="4.20397"
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                           y3="2.13381"
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                           zFract="0.18911386"/>
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.02103436"
                           y3="2.07476"
                           yFract="0.24582464"
                           z3="8.51735"
                           zFract="0.38331908"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="4.21733"
                           yFract="0.49968365"
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                           xFract="0.00283768"
                           y3="6.31738"
                           yFract="0.74850474"
                           z3="4.20256"
                           zFract="0.18913411"/>
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                           xFract="0.24692417"
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                           zFract="0.38558146"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75174645"
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                           yFract="0.49953318"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.34308"
                           xFract="0.75154976"
                           y3="2.10292"
                           yFract="0.24916114"
                           z3="9.55784"
                           zFract="0.43014581"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21025"
                           xFract="0.49884479"
                           y3="4.19916"
                           yFract="0.49753081"
                           z3="6.3350"
                           zFract="0.28510351"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.1914"
                           xFract="0.49661137"
                           y3="6.34177"
                           yFract="0.75139455"
                           z3="4.24755"
                           zFract="0.19115887"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.12105"
                           xFract="0.48827607"
                           y3="2.09682"
                           yFract="0.24843839"
                           z3="8.41221"
                           zFract="0.37858731"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.19003"
                           xFract="0.49644905"
                           y3="2.12226"
                           yFract="0.25145261"
                           z3="4.18438"
                           zFract="0.18831593"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09697"
                           xFract="0.24845616"
                           y3="2.08865"
                           yFract="0.24747038"
                           z3="6.32156"
                           zFract="0.28449865"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00651"
                           xFract="0.00077133"
                           y3="4.18303"
                           yFract="0.49561967"
                           z3="6.33195"
                           zFract="0.28496625"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.16081"
                           xFract="0.49298697"
                           y3="6.34859"
                           yFract="0.75220261"
                           z3="8.41663"
                           zFract="0.37878623"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1160"
                           xFract="0.2507109"
                           y3="-0.00542"
                           yFract="-0.00064218"
                           z3="4.16626"
                           zFract="0.18750045"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09986"
                           xFract="0.24879858"
                           y3="6.33036"
                           yFract="0.75004265"
                           z3="6.32764"
                           zFract="0.28477228"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34156"
                           xFract="0.75136967"
                           y3="2.13073"
                           yFract="0.25245616"
                           z3="6.26315"
                           zFract="0.28186994"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18291"
                           xFract="0.49560545"
                           y3="0.03959"
                           yFract="0.00469076"
                           z3="6.34077"
                           zFract="0.28536319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.05933"
                           xFract="0.00702962"
                           y3="6.34838"
                           yFract="0.75217773"
                           z3="8.42228"
                           zFract="0.3790405"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10422"
                           xFract="0.24931517"
                           y3="4.20251"
                           yFract="0.49792773"
                           z3="8.38487"
                           zFract="0.37735689"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.02243"
                           xFract="0.00265758"
                           y3="2.13374"
                           yFract="0.2528128"
                           z3="4.19955"
                           zFract="0.18899865"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.17687"
                           xFract="0.02095616"
                           y3="2.07276"
                           yFract="0.24558768"
                           z3="8.52115"
                           zFract="0.3834901"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10264"
                           xFract="0.24912796"
                           y3="4.21831"
                           yFract="0.49979976"
                           z3="4.21827"
                           zFract="0.18984113"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02503"
                           xFract="0.00296564"
                           y3="6.31715"
                           yFract="0.74847749"
                           z3="4.20254"
                           zFract="0.18913321"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.08279"
                           xFract="0.24677607"
                           y3="-0.00062"
                           yFract="-0.00007346"
                           z3="8.5722"
                           zFract="0.38578758"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34494"
                           xFract="0.75177014"
                           y3="4.21588"
                           yFract="0.49951185"
                           z3="4.21286"
                           zFract="0.18959766"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.34122"
                           xFract="0.75132938"
                           y3="6.31442"
                           yFract="0.74815403"
                           z3="6.28701"
                           zFract="0.28294374"/>
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                           id="a35"
                           x3="0.05952"
                           xFract="0.00705213"
                           y3="0.04742"
                           yFract="0.00561848"
                           z3="6.35004"
                           zFract="0.28578038"/>
                     <atom elementType="Zn"
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                           x3="6.33492"
                           xFract="0.75058294"
                           y3="0.00188"
                           yFract="0.00022275"
                           z3="4.19938"
                           zFract="0.188991"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33256"
                           xFract="0.75030332"
                           y3="4.33143"
                           yFract="0.51320261"
                           z3="8.39849"
                           zFract="0.37796985"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31992"
                           xFract="0.74880569"
                           y3="-0.1173"
                           yFract="-0.0138981"
                           z3="8.40972"
                           zFract="0.37847525"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="-0.00327962"
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                           zFract="0.28005086"/>
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                           xFract="0.2500"
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                           yFract="0.0000"
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                           xFract="0.25430213"
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                           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>
               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="6.34602"
                           xFract="0.7518981"
                           y3="2.10226"
                           yFract="0.24908294"
                           z3="9.57303"
                           zFract="0.43082943"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21038"
                           xFract="0.49886019"
                           y3="4.20044"
                           yFract="0.49768246"
                           z3="6.34103"
                           zFract="0.28537489"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19216"
                           xFract="0.49670142"
                           y3="6.34263"
                           yFract="0.75149645"
                           z3="4.25105"
                           zFract="0.19131638"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.13281"
                           xFract="0.48966943"
                           y3="2.09879"
                           yFract="0.2486718"
                           z3="8.41478"
                           zFract="0.37870297"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.19185"
                           xFract="0.49666469"
                           y3="2.12482"
                           yFract="0.25175592"
                           z3="4.18149"
                           zFract="0.18818587"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09626"
                           xFract="0.24837204"
                           y3="2.08699"
                           yFract="0.2472737"
                           z3="6.32191"
                           zFract="0.2845144"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00495"
                           xFract="0.00058649"
                           y3="4.18482"
                           yFract="0.49583175"
                           z3="6.34036"
                           zFract="0.28534473"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.16569"
                           xFract="0.49356517"
                           y3="6.34708"
                           yFract="0.7520237"
                           z3="8.42267"
                           zFract="0.37905806"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11651"
                           xFract="0.25077133"
                           y3="-0.00922"
                           yFract="-0.00109242"
                           z3="4.16414"
                           zFract="0.18740504"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09943"
                           xFract="0.24874763"
                           y3="6.33112"
                           yFract="0.7501327"
                           z3="6.32538"
                           zFract="0.28467057"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34317"
                           xFract="0.75156043"
                           y3="2.12964"
                           yFract="0.25232701"
                           z3="6.26415"
                           zFract="0.28191494"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18297"
                           xFract="0.49561256"
                           y3="0.04087"
                           yFract="0.00484242"
                           z3="6.34304"
                           zFract="0.28546535"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.05409"
                           xFract="0.00640877"
                           y3="6.34586"
                           yFract="0.75187915"
                           z3="8.4308"
                           zFract="0.37942394"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10572"
                           xFract="0.24949289"
                           y3="4.19813"
                           yFract="0.49740877"
                           z3="8.39044"
                           zFract="0.37760756"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0211"
                           xFract="0.0025"
                           y3="2.13354"
                           yFract="0.2527891"
                           z3="4.19186"
                           zFract="0.18865257"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.17489"
                           xFract="0.02072156"
                           y3="2.06676"
                           yFract="0.24487678"
                           z3="8.53256"
                           zFract="0.3840036"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10301"
                           xFract="0.2491718"
                           y3="4.22128"
                           yFract="0.50015166"
                           z3="4.22075"
                           zFract="0.18995275"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02828"
                           xFract="0.00335071"
                           y3="6.31645"
                           yFract="0.74839455"
                           z3="4.20247"
                           zFract="0.18913006"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.07903"
                           xFract="0.24633057"
                           y3="-0.00186"
                           yFract="-0.00022038"
                           z3="8.58591"
                           zFract="0.38640459"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34553"
                           xFract="0.75184005"
                           y3="4.21535"
                           yFract="0.49944905"
                           z3="4.21437"
                           zFract="0.18966562"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34368"
                           xFract="0.75162085"
                           y3="6.31529"
                           yFract="0.74825711"
                           z3="6.29232"
                           zFract="0.28318272"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.06308"
                           xFract="0.00747393"
                           y3="0.05262"
                           yFract="0.0062346"
                           z3="6.35448"
                           zFract="0.2859802"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33771"
                           xFract="0.75091351"
                           y3="0.00275"
                           yFract="0.00032583"
                           z3="4.20158"
                           zFract="0.18909001"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33211"
                           xFract="0.75025"
                           y3="4.32796"
                           yFract="0.51279147"
                           z3="8.40664"
                           zFract="0.37833663"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31691"
                           xFract="0.74844905"
                           y3="-0.11587"
                           yFract="-0.01372867"
                           z3="8.41182"
                           zFract="0.37856976"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02656"
                           xFract="-0.00314692"
                           y3="2.16414"
                           yFract="0.25641469"
                           z3="6.22586"
                           zFract="0.28019172"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14274"
                           xFract="0.25387915"
                           y3="-0.01433"
                           yFract="-0.00169787"
                           z3="6.21447"
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                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
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                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.35699"
                           xFract="0.75319787"
                           y3="2.0992"
                           yFract="0.24872038"
                           z3="9.63029"
                           zFract="0.43340639"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20985"
                           xFract="0.49879739"
                           y3="4.20516"
                           yFract="0.49824171"
                           z3="6.35707"
                           zFract="0.28609676"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.1957"
                           xFract="0.49712085"
                           y3="6.34422"
                           yFract="0.75168483"
                           z3="4.25901"
                           zFract="0.19167462"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.15751"
                           xFract="0.49259597"
                           y3="2.10408"
                           yFract="0.24929858"
                           z3="8.42785"
                           zFract="0.37929118"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.19727"
                           xFract="0.49730687"
                           y3="2.13257"
                           yFract="0.25267417"
                           z3="4.17579"
                           zFract="0.18792934"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.0967"
                           xFract="0.24842417"
                           y3="2.08378"
                           yFract="0.24689336"
                           z3="6.32641"
                           zFract="0.28471692"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0022"
                           xFract="0.00026066"
                           y3="4.18846"
                           yFract="0.49626303"
                           z3="6.36294"
                           zFract="0.28636094"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17909"
                           xFract="0.49515284"
                           y3="6.34263"
                           yFract="0.75149645"
                           z3="8.44097"
                           zFract="0.37988164"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11821"
                           xFract="0.25097275"
                           y3="-0.01842"
                           yFract="-0.00218246"
                           z3="4.16413"
                           zFract="0.18740459"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09757"
                           xFract="0.24852725"
                           y3="6.33374"
                           yFract="0.75044313"
                           z3="6.32328"
                           zFract="0.28457606"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34804"
                           xFract="0.75213744"
                           y3="2.12864"
                           yFract="0.25220853"
                           z3="6.26317"
                           zFract="0.28187084"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.1807"
                           xFract="0.4953436"
                           y3="0.04224"
                           yFract="0.00500474"
                           z3="6.34893"
                           zFract="0.28573042"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.03746"
                           xFract="0.00443839"
                           y3="6.33841"
                           yFract="0.75099645"
                           z3="8.45255"
                           zFract="0.38040279"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11007"
                           xFract="0.25000829"
                           y3="4.18301"
                           yFract="0.4956173"
                           z3="8.40472"
                           zFract="0.37825023"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01677"
                           xFract="0.00198697"
                           y3="2.13484"
                           yFract="0.25294313"
                           z3="4.17745"
                           zFract="0.18800405"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.16989"
                           xFract="0.02012915"
                           y3="2.05097"
                           yFract="0.24300592"
                           z3="8.5658"
                           zFract="0.38549955"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10498"
                           xFract="0.24940521"
                           y3="4.22798"
                           yFract="0.5009455"
                           z3="4.22691"
                           zFract="0.19022997"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03483"
                           xFract="0.00412678"
                           y3="6.31428"
                           yFract="0.74813744"
                           z3="4.20174"
                           zFract="0.18909721"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.07019"
                           xFract="0.24528318"
                           y3="-0.00462"
                           yFract="-0.00054739"
                           z3="8.62326"
                           zFract="0.38808551"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34718"
                           xFract="0.75203555"
                           y3="4.21629"
                           yFract="0.49956043"
                           z3="4.21894"
                           zFract="0.18987129"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35086"
                           xFract="0.75247156"
                           y3="6.31774"
                           yFract="0.74854739"
                           z3="6.30618"
                           zFract="0.28380648"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.07271"
                           xFract="0.00861493"
                           y3="0.06451"
                           yFract="0.00764336"
                           z3="6.36736"
                           zFract="0.28655986"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34617"
                           xFract="0.75191588"
                           y3="0.00343"
                           yFract="0.0004064"
                           z3="4.20595"
                           zFract="0.18928668"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33097"
                           xFract="0.75011493"
                           y3="4.31486"
                           yFract="0.51123934"
                           z3="8.42976"
                           zFract="0.37937714"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.30809"
                           xFract="0.74740403"
                           y3="-0.11055"
                           yFract="-0.01309834"
                           z3="8.41863"
                           zFract="0.37887624"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02531"
                           xFract="-0.00299882"
                           y3="2.15301"
                           yFract="0.25509597"
                           z3="6.23396"
                           zFract="0.28055626"/>
                     <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="2.13495"
                           xFract="0.25295616"
                           y3="-0.01353"
                           yFract="-0.00160308"
                           z3="6.22355"
                           zFract="0.28008776"/>
                     <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="0.0321"
                           xFract="0.00380332"
                           y3="0.05916"
                           yFract="0.00700948"
                           z3="4.22992"
                           zFract="0.19036544"/>
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                           xFract="-0.00693839"
                           y3="0.01888"
                           yFract="0.00223697"
                           z3="8.52623"
                           zFract="0.38371872"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25432583"
                           y3="2.1205"
                           yFract="0.25124408"
                           z3="4.23695"
                           zFract="0.19068182"/>
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                           xFract="0.26023934"
                           y3="2.09297"
                           yFract="0.24798223"
                           z3="8.46237"
                           zFract="0.38084473"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50303436"
                           y3="2.13254"
                           yFract="0.25267062"
                           z3="6.38242"
                           zFract="0.28723762"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74647512"
                           y3="0.07026"
                           yFract="0.00832464"
                           z3="6.33042"
                           zFract="0.28489739"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49748104"
                           y3="-0.02309"
                           yFract="-0.00273578"
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                           zFract="0.18966427"/>
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                           xFract="0.50332109"
                           y3="0.01335"
                           yFract="0.00158175"
                           z3="8.47053"
                           zFract="0.38121197"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
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                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36111"
                           xFract="0.75368602"
                           y3="2.09777"
                           yFract="0.24855095"
                           z3="9.64946"
                           zFract="0.43426913"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20912"
                           xFract="0.4987109"
                           y3="4.20734"
                           yFract="0.4985"
                           z3="6.36033"
                           zFract="0.28624347"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.1972"
                           xFract="0.49729858"
                           y3="6.34393"
                           yFract="0.75165047"
                           z3="4.25935"
                           zFract="0.19168992"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.15663"
                           xFract="0.49249171"
                           y3="2.10515"
                           yFract="0.24942536"
                           z3="8.43658"
                           zFract="0.37968407"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.19876"
                           xFract="0.49748341"
                           y3="2.13494"
                           yFract="0.25295498"
                           z3="4.17679"
                           zFract="0.18797435"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09904"
                           xFract="0.24870142"
                           y3="2.08417"
                           yFract="0.24693957"
                           z3="6.33049"
                           zFract="0.28490054"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00293"
                           xFract="0.00034716"
                           y3="4.18794"
                           yFract="0.49620142"
                           z3="6.36763"
                           zFract="0.28657201"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18195"
                           xFract="0.49549171"
                           y3="6.3413"
                           yFract="0.75133886"
                           z3="8.44697"
                           zFract="0.38015167"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11892"
                           xFract="0.25105687"
                           y3="-0.01934"
                           yFract="-0.00229147"
                           z3="4.16943"
                           zFract="0.18764311"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09652"
                           xFract="0.24840284"
                           y3="6.33487"
                           yFract="0.75057701"
                           z3="6.32709"
                           zFract="0.28474752"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34945"
                           xFract="0.7523045"
                           y3="2.13016"
                           yFract="0.25238863"
                           z3="6.25963"
                           zFract="0.28171152"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17813"
                           xFract="0.4950391"
                           y3="0.04059"
                           yFract="0.00480924"
                           z3="6.35025"
                           zFract="0.28578983"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.03158"
                           xFract="0.00374171"
                           y3="6.33613"
                           yFract="0.7507263"
                           z3="8.45618"
                           zFract="0.38056616"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1112"
                           xFract="0.25014218"
                           y3="4.17676"
                           yFract="0.49487678"
                           z3="8.40698"
                           zFract="0.37835194"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0152"
                           xFract="0.00180095"
                           y3="2.13691"
                           yFract="0.25318839"
                           z3="4.18048"
                           zFract="0.18814041"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.16936"
                           xFract="0.02006635"
                           y3="2.04777"
                           yFract="0.24262678"
                           z3="8.57582"
                           zFract="0.3859505"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10641"
                           xFract="0.24957464"
                           y3="4.22815"
                           yFract="0.50096564"
                           z3="4.22775"
                           zFract="0.19026778"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03412"
                           xFract="0.00404265"
                           y3="6.31341"
                           yFract="0.74803436"
                           z3="4.2010"
                           zFract="0.18906391"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.06947"
                           xFract="0.24519787"
                           y3="-0.0050"
                           yFract="-0.00059242"
                           z3="8.63211"
                           zFract="0.3884838"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34763"
                           xFract="0.75208886"
                           y3="4.21892"
                           yFract="0.49987204"
                           z3="4.22068"
                           zFract="0.18994959"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35285"
                           xFract="0.75270735"
                           y3="6.31838"
                           yFract="0.74862322"
                           z3="6.30884"
                           zFract="0.28392619"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0747"
                           xFract="0.00885071"
                           y3="0.06504"
                           yFract="0.00770616"
                           z3="6.37133"
                           zFract="0.28673852"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34885"
                           xFract="0.75223341"
                           y3="0.00193"
                           yFract="0.00022867"
                           z3="4.20567"
                           zFract="0.18927408"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33081"
                           xFract="0.75009597"
                           y3="4.30841"
                           yFract="0.51047512"
                           z3="8.43612"
                           zFract="0.37966337"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.30538"
                           xFract="0.74708294"
                           y3="-0.1080"
                           yFract="-0.01279621"
                           z3="8.42135"
                           zFract="0.37899865"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02653"
                           xFract="-0.00314336"
                           y3="2.15097"
                           yFract="0.25485427"
                           z3="6.23539"
                           zFract="0.28062061"/>
                     <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="2.13496"
                           xFract="0.25295735"
                           y3="-0.0147"
                           yFract="-0.00174171"
                           z3="6.22457"
                           zFract="0.28013366"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0322"
                           xFract="0.00381517"
                           y3="0.05378"
                           yFract="0.00637204"
                           z3="4.22858"
                           zFract="0.19030513"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.06018"
                           xFract="-0.00713033"
                           y3="0.01842"
                           yFract="0.00218246"
                           z3="8.53021"
                           zFract="0.38389784"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25424171"
                           y3="2.12295"
                           yFract="0.25153436"
                           z3="4.23353"
                           zFract="0.1905279"/>
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                           xFract="0.2611872"
                           y3="2.08647"
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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="0.50328555"
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                           yFract="0.2523827"
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                           zFract="0.28741719"/>
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                           yFract="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>
               <molecule id="calculation.position.18">
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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="0.7544064"
                           y3="2.09561"
                           yFract="0.24829502"
                           z3="9.67378"
                           zFract="0.43536364"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4985628"
                           y3="4.2112"
                           yFract="0.49895735"
                           z3="6.3652"
                           zFract="0.28646265"/>
                     <atom elementType="Ni"
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                           x3="4.1992"
                           xFract="0.49753555"
                           y3="6.34325"
                           yFract="0.75156991"
                           z3="4.25924"
                           zFract="0.19168497"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.15249"
                           xFract="0.49200118"
                           y3="2.10669"
                           yFract="0.24960782"
                           z3="8.45297"
                           zFract="0.38042169"/>
                     <atom elementType="Ni"
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                           x3="4.20105"
                           xFract="0.49775474"
                           y3="2.13885"
                           yFract="0.25341825"
                           z3="4.17965"
                           zFract="0.18810306"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10378"
                           xFract="0.24926303"
                           y3="2.08522"
                           yFract="0.24706398"
                           z3="6.33805"
                           zFract="0.28524077"/>
                     <atom elementType="Ni"
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                           x3="0.00467"
                           xFract="0.00055332"
                           y3="4.18631"
                           yFract="0.49600829"
                           z3="6.37461"
                           zFract="0.28688614"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18602"
                           xFract="0.49597393"
                           y3="6.33909"
                           yFract="0.75107701"
                           z3="8.45727"
                           zFract="0.38061521"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12022"
                           xFract="0.2512109"
                           y3="-0.02011"
                           yFract="-0.0023827"
                           z3="4.18012"
                           zFract="0.18812421"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09462"
                           xFract="0.24817773"
                           y3="6.33687"
                           yFract="0.75081398"
                           z3="6.33553"
                           zFract="0.28512736"/>
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                           id="a16"
                           x3="6.35159"
                           xFract="0.75255806"
                           y3="2.13326"
                           yFract="0.25275592"
                           z3="6.2527"
                           zFract="0.28139964"/>
                     <atom elementType="Mg"
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                           x3="4.17335"
                           xFract="0.49447275"
                           y3="0.03707"
                           yFract="0.00439218"
                           z3="6.35256"
                           zFract="0.28589379"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02152"
                           xFract="0.00254976"
                           y3="6.33227"
                           yFract="0.75026896"
                           z3="8.46125"
                           zFract="0.38079433"/>
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                           x3="2.11294"
                           xFract="0.25034834"
                           y3="4.16586"
                           yFract="0.49358531"
                           z3="8.4099"
                           zFract="0.37848335"/>
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                           x3="0.01258"
                           xFract="0.00149052"
                           y3="2.14104"
                           yFract="0.25367773"
                           z3="4.18839"
                           zFract="0.1884964"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="0.16903"
                           xFract="0.02002725"
                           y3="2.04283"
                           yFract="0.24204147"
                           z3="8.59304"
                           zFract="0.38672547"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="2.10917"
                           xFract="0.24990166"
                           y3="4.22774"
                           yFract="0.50091706"
                           z3="4.2288"
                           zFract="0.19031503"/>
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                           id="a27"
                           x3="0.0319"
                           xFract="0.00377962"
                           y3="6.31178"
                           yFract="0.74784123"
                           z3="4.1995"
                           zFract="0.1889964"/>
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                           id="a28"
                           x3="2.06893"
                           xFract="0.24513389"
                           y3="-0.0058"
                           yFract="-0.0006872"
                           z3="8.64644"
                           zFract="0.38912871"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="6.34845"
                           xFract="0.75218602"
                           y3="4.22434"
                           yFract="0.50051422"
                           z3="4.22398"
                           zFract="0.19009811"/>
                     <atom elementType="Cu"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75308649"
                           y3="6.3194"
                           yFract="0.74874408"
                           z3="6.3128"
                           zFract="0.28410441"/>
                     <atom elementType="Zn"
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                           xFract="0.00919431"
                           y3="0.0648"
                           yFract="0.00767773"
                           z3="6.37829"
                           zFract="0.28705176"/>
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                           xFract="0.75276066"
                           y3="-0.00124"
                           yFract="-0.00014692"
                           z3="4.20487"
                           zFract="0.18923807"/>
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                           x3="6.33059"
                           xFract="0.75006991"
                           y3="4.29671"
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                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
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                     <bond atomRefs2="a37 a61" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a74" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.37198"
                           xFract="0.75497393"
                           y3="2.09345"
                           yFract="0.2480391"
                           z3="9.69721"
                           zFract="0.43641809"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20812"
                           xFract="0.49859242"
                           y3="4.21349"
                           yFract="0.49922867"
                           z3="6.3678"
                           zFract="0.28657966"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19764"
                           xFract="0.49735071"
                           y3="6.34315"
                           yFract="0.75155806"
                           z3="4.2594"
                           zFract="0.19169217"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.15133"
                           xFract="0.49186374"
                           y3="2.10701"
                           yFract="0.24964573"
                           z3="8.46466"
                           zFract="0.38094779"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20176"
                           xFract="0.49783886"
                           y3="2.14037"
                           yFract="0.25359834"
                           z3="4.18328"
                           zFract="0.18826643"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10741"
                           xFract="0.24969313"
                           y3="2.08573"
                           yFract="0.24712441"
                           z3="6.34219"
                           zFract="0.28542709"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00538"
                           xFract="0.00063744"
                           y3="4.18479"
                           yFract="0.4958282"
                           z3="6.3780"
                           zFract="0.2870387"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18714"
                           xFract="0.49610664"
                           y3="6.33804"
                           yFract="0.75095261"
                           z3="8.46348"
                           zFract="0.38089469"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12093"
                           xFract="0.25129502"
                           y3="-0.01925"
                           yFract="-0.00228081"
                           z3="4.18608"
                           zFract="0.18839244"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.0937"
                           xFract="0.24806872"
                           y3="6.3378"
                           yFract="0.75092417"
                           z3="6.34326"
                           zFract="0.28547525"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35138"
                           xFract="0.75253318"
                           y3="2.13469"
                           yFract="0.25292536"
                           z3="6.24964"
                           zFract="0.28126193"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17202"
                           xFract="0.49431517"
                           y3="0.03449"
                           yFract="0.00408649"
                           z3="6.35503"
                           zFract="0.28600495"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01601"
                           xFract="0.00189692"
                           y3="6.32998"
                           yFract="0.74999763"
                           z3="8.46354"
                           zFract="0.38089739"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11332"
                           xFract="0.25039336"
                           y3="4.16103"
                           yFract="0.49301303"
                           z3="8.4104"
                           zFract="0.37850585"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01155"
                           xFract="0.00136848"
                           y3="2.1436"
                           yFract="0.25398104"
                           z3="4.19516"
                           zFract="0.18880108"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.16957"
                           xFract="0.02009123"
                           y3="2.04024"
                           yFract="0.2417346"
                           z3="8.60323"
                           zFract="0.38718407"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11115"
                           xFract="0.25013626"
                           y3="4.22702"
                           yFract="0.50083175"
                           z3="4.22877"
                           zFract="0.19031368"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02973"
                           xFract="0.00352251"
                           y3="6.31042"
                           yFract="0.74768009"
                           z3="4.19876"
                           zFract="0.1889631"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.06934"
                           xFract="0.24518246"
                           y3="-0.00777"
                           yFract="-0.00092062"
                           z3="8.65387"
                           zFract="0.3894631"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34896"
                           xFract="0.75224645"
                           y3="4.2285"
                           yFract="0.50100711"
                           z3="4.22714"
                           zFract="0.19024032"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3569"
                           xFract="0.7531872"
                           y3="6.31991"
                           yFract="0.7488045"
                           z3="6.3155"
                           zFract="0.28422592"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.07795"
                           xFract="0.00923578"
                           y3="0.06321"
                           yFract="0.00748934"
                           z3="6.38348"
                           zFract="0.28728533"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35501"
                           xFract="0.75296327"
                           y3="-0.00339"
                           yFract="-0.00040166"
                           z3="4.20545"
                           zFract="0.18926418"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33041"
                           xFract="0.75004858"
                           y3="4.28995"
                           yFract="0.50828791"
                           z3="8.45442"
                           zFract="0.38048695"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.29807"
                           xFract="0.74621682"
                           y3="-0.10093"
                           yFract="-0.01195853"
                           z3="8.43031"
                           zFract="0.37940189"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.0295"
                           xFract="-0.00349526"
                           y3="2.14735"
                           yFract="0.25442536"
                           z3="6.2384"
                           zFract="0.28075608"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13643"
                           xFract="0.25313152"
                           y3="-0.01833"
                           yFract="-0.0021718"
                           z3="6.22582"
                           zFract="0.28018992"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.03252"
                           xFract="0.00385308"
                           y3="0.03546"
                           yFract="0.00420142"
                           z3="4.22448"
                           zFract="0.19012061"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.06834"
                           xFract="-0.00809716"
                           y3="0.01598"
                           yFract="0.00189336"
                           z3="8.54454"
                           zFract="0.38454275"/>
                     <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="2.14143"
                           xFract="0.25372393"
                           y3="2.1303"
                           yFract="0.25240521"
                           z3="4.22596"
                           zFract="0.19018722"/>
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                           x3="2.22086"
                           xFract="0.26313507"
                           y3="2.06837"
                           yFract="0.24506754"
                           z3="8.45405"
                           zFract="0.3804703"/>
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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="4.25548"
                           xFract="0.50420379"
                           y3="2.12346"
                           yFract="0.25159479"
                           z3="6.39656"
                           zFract="0.28787399"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.38049"
                           xFract="0.75598223"
                           y3="2.08892"
                           yFract="0.24750237"
                           z3="9.74551"
                           zFract="0.43859181"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2107"
                           xFract="0.4988981"
                           y3="4.21696"
                           yFract="0.49963981"
                           z3="6.37161"
                           zFract="0.28675113"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.1905"
                           xFract="0.49650474"
                           y3="6.34365"
                           yFract="0.7516173"
                           z3="4.26045"
                           zFract="0.19173942"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.15213"
                           xFract="0.49195853"
                           y3="2.10636"
                           yFract="0.24956872"
                           z3="8.48665"
                           zFract="0.38193744"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20166"
                           xFract="0.49782701"
                           y3="2.14101"
                           yFract="0.25367417"
                           z3="4.19279"
                           zFract="0.18869442"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11454"
                           xFract="0.25053791"
                           y3="2.08613"
                           yFract="0.2471718"
                           z3="6.34797"
                           zFract="0.28568722"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00562"
                           xFract="0.00066588"
                           y3="4.18154"
                           yFract="0.49544313"
                           z3="6.38226"
                           zFract="0.28723042"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18648"
                           xFract="0.49602844"
                           y3="6.33681"
                           yFract="0.75080687"
                           z3="8.47353"
                           zFract="0.38134698"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12181"
                           xFract="0.25139929"
                           y3="-0.01544"
                           yFract="-0.00182938"
                           z3="4.19409"
                           zFract="0.18875293"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09279"
                           xFract="0.2479609"
                           y3="6.33874"
                           yFract="0.75103555"
                           z3="6.36041"
                           zFract="0.28624707"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34812"
                           xFract="0.75214692"
                           y3="2.13592"
                           yFract="0.25307109"
                           z3="6.24748"
                           zFract="0.28116472"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17323"
                           xFract="0.49445853"
                           y3="0.02966"
                           yFract="0.00351422"
                           z3="6.36137"
                           zFract="0.28629028"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00837"
                           xFract="0.00099171"
                           y3="6.32632"
                           yFract="0.74956398"
                           z3="8.46619"
                           zFract="0.38101665"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11262"
                           xFract="0.25031043"
                           y3="4.1569"
                           yFract="0.4925237"
                           z3="8.40909"
                           zFract="0.37844689"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01098"
                           xFract="0.00130095"
                           y3="2.14758"
                           yFract="0.25445261"
                           z3="4.20924"
                           zFract="0.18943474"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.1716"
                           xFract="0.02033175"
                           y3="2.03675"
                           yFract="0.24132109"
                           z3="8.61904"
                           zFract="0.38789559"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1149"
                           xFract="0.25058057"
                           y3="4.22527"
                           yFract="0.50062441"
                           z3="4.22765"
                           zFract="0.19026328"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02488"
                           xFract="0.00294787"
                           y3="6.30753"
                           yFract="0.74733768"
                           z3="4.19807"
                           zFract="0.18893204"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.07132"
                           xFract="0.24541706"
                           y3="-0.01404"
                           yFract="-0.00166351"
                           z3="8.66331"
                           zFract="0.38988794"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34972"
                           xFract="0.75233649"
                           y3="4.23666"
                           yFract="0.50197393"
                           z3="4.23468"
                           zFract="0.19057966"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35607"
                           xFract="0.75308886"
                           y3="6.32037"
                           yFract="0.748859"
                           z3="6.32084"
                           zFract="0.28446625"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.07565"
                           xFract="0.00896327"
                           y3="0.05798"
                           yFract="0.00686967"
                           z3="6.39379"
                           zFract="0.28774932"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35571"
                           xFract="0.75304621"
                           y3="-0.00708"
                           yFract="-0.00083886"
                           z3="4.20868"
                           zFract="0.18940954"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33007"
                           xFract="0.75000829"
                           y3="4.28025"
                           yFract="0.50713863"
                           z3="8.46946"
                           zFract="0.38116382"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.29439"
                           xFract="0.74578081"
                           y3="-0.09794"
                           yFract="-0.01160427"
                           z3="8.4394"
                           zFract="0.37981098"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02828"
                           xFract="-0.00335071"
                           y3="2.1475"
                           yFract="0.25444313"
                           z3="6.23989"
                           zFract="0.28082313"/>
                     <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="2.13755"
                           xFract="0.25326422"
                           y3="-0.01948"
                           yFract="-0.00230806"
                           z3="6.22567"
                           zFract="0.28018317"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0329"
                           xFract="0.0038981"
                           y3="0.0206"
                           yFract="0.00244076"
                           z3="4.22319"
                           zFract="0.19006256"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0763"
                           xFract="-0.00904028"
                           y3="0.01559"
                           yFract="0.00184716"
                           z3="8.55913"
                           zFract="0.38519937"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25306161"
                           y3="2.13572"
                           yFract="0.25304739"
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                           xFract="0.26270379"
                           y3="2.05825"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.25135545"
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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.23">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75639692"
                           y3="2.08658"
                           yFract="0.24722512"
                           z3="9.77033"
                           zFract="0.43970882"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49925948"
                           y3="4.2189"
                           yFract="0.49986967"
                           z3="6.37451"
                           zFract="0.28688164"/>
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                           x3="4.18511"
                           xFract="0.49586611"
                           y3="6.34442"
                           yFract="0.75170853"
                           z3="4.26214"
                           zFract="0.19181548"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           x3="4.15391"
                           xFract="0.49216943"
                           y3="2.10541"
                           yFract="0.24945616"
                           z3="8.50222"
                           zFract="0.38263816"/>
                     <atom elementType="Ni"
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                           x3="4.20113"
                           xFract="0.49776422"
                           y3="2.14038"
                           yFract="0.25359953"
                           z3="4.20067"
                           zFract="0.18904905"/>
                     <atom elementType="Ni"
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                           x3="2.11948"
                           xFract="0.25112322"
                           y3="2.08593"
                           yFract="0.2471481"
                           z3="6.35127"
                           zFract="0.28583573"/>
                     <atom elementType="Ni"
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                           x3="0.00494"
                           xFract="0.00058531"
                           y3="4.17943"
                           yFract="0.49519313"
                           z3="6.3854"
                           zFract="0.28737174"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18528"
                           xFract="0.49588626"
                           y3="6.33606"
                           yFract="0.75071801"
                           z3="8.48045"
                           zFract="0.38165842"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12207"
                           xFract="0.25143009"
                           y3="-0.01207"
                           yFract="-0.00143009"
                           z3="4.19761"
                           zFract="0.18891134"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09262"
                           xFract="0.24794076"
                           y3="6.33906"
                           yFract="0.75107346"
                           z3="6.37322"
                           zFract="0.28682358"/>
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                           x3="6.34472"
                           xFract="0.75174408"
                           y3="2.13588"
                           yFract="0.25306635"
                           z3="6.24824"
                           zFract="0.28119892"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17613"
                           xFract="0.49480213"
                           y3="0.02657"
                           yFract="0.0031481"
                           z3="6.36715"
                           zFract="0.28655041"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.00399"
                           xFract="0.00047275"
                           y3="6.32382"
                           yFract="0.74926777"
                           z3="8.46832"
                           zFract="0.38111251"/>
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                           x3="2.11162"
                           xFract="0.25019194"
                           y3="4.15615"
                           yFract="0.49243483"
                           z3="8.40792"
                           zFract="0.37839424"/>
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                           x3="0.01107"
                           xFract="0.00131161"
                           y3="2.1497"
                           yFract="0.25470379"
                           z3="4.21875"
                           zFract="0.18986274"/>
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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="0.17292"
                           xFract="0.02048815"
                           y3="2.0346"
                           yFract="0.24106635"
                           z3="8.62913"
                           zFract="0.38834968"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11756"
                           xFract="0.25089573"
                           y3="4.22446"
                           yFract="0.50052844"
                           z3="4.2268"
                           zFract="0.19022502"/>
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                           x3="0.0215"
                           xFract="0.00254739"
                           y3="6.30541"
                           yFract="0.74708649"
                           z3="4.19818"
                           zFract="0.18893699"/>
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                           id="a28"
                           x3="2.07302"
                           xFract="0.24561848"
                           y3="-0.01996"
                           yFract="-0.00236493"
                           z3="8.66824"
                           zFract="0.39010981"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.34997"
                           xFract="0.75236611"
                           y3="4.2423"
                           yFract="0.50264218"
                           z3="4.2411"
                           zFract="0.19086859"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75288507"
                           y3="6.32022"
                           yFract="0.74884123"
                           z3="6.32557"
                           zFract="0.28467912"/>
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                           xFract="0.008609"
                           y3="0.05362"
                           yFract="0.00635308"
                           z3="6.40165"
                           zFract="0.28810306"/>
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                           x3="6.35498"
                           xFract="0.75295972"
                           y3="-0.00922"
                           yFract="-0.00109242"
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                           zFract="0.18957066"/>
                     <atom elementType="Zn"
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                           x3="6.32989"
                           xFract="0.74998697"
                           y3="4.27526"
                           yFract="0.50654739"
                           z3="8.4817"
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                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
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                     <bond atomRefs2="a39 a42" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.38505"
                           xFract="0.75652251"
                           y3="2.08546"
                           yFract="0.24709242"
                           z3="9.78295"
                           zFract="0.44027678"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21549"
                           xFract="0.49946564"
                           y3="4.21905"
                           yFract="0.49988744"
                           z3="6.37613"
                           zFract="0.28695455"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.18541"
                           xFract="0.49590166"
                           y3="6.3449"
                           yFract="0.7517654"
                           z3="4.26368"
                           zFract="0.19188479"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.15434"
                           xFract="0.49222038"
                           y3="2.10487"
                           yFract="0.24939218"
                           z3="8.50725"
                           zFract="0.38286454"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20106"
                           xFract="0.49775592"
                           y3="2.13952"
                           yFract="0.25349763"
                           z3="4.2036"
                           zFract="0.18918092"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12054"
                           xFract="0.25124882"
                           y3="2.08538"
                           yFract="0.24708294"
                           z3="6.35209"
                           zFract="0.28587264"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00414"
                           xFract="0.00049052"
                           y3="4.17913"
                           yFract="0.49515758"
                           z3="6.3873"
                           zFract="0.28745725"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18481"
                           xFract="0.49583057"
                           y3="6.33562"
                           yFract="0.75066588"
                           z3="8.48289"
                           zFract="0.38176823"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12183"
                           xFract="0.25140166"
                           y3="-0.01099"
                           yFract="-0.00130213"
                           z3="4.1971"
                           zFract="0.18888839"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09289"
                           xFract="0.24797275"
                           y3="6.33904"
                           yFract="0.75107109"
                           z3="6.37684"
                           zFract="0.2869865"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34343"
                           xFract="0.75159123"
                           y3="2.13523"
                           yFract="0.25298934"
                           z3="6.25006"
                           zFract="0.28128083"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.17824"
                           xFract="0.49505213"
                           y3="0.02614"
                           yFract="0.00309716"
                           z3="6.37016"
                           zFract="0.28668587"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00332"
                           xFract="0.00039336"
                           y3="6.32298"
                           yFract="0.74916825"
                           z3="8.47004"
                           zFract="0.38118992"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11111"
                           xFract="0.25013152"
                           y3="4.1571"
                           yFract="0.49254739"
                           z3="8.40821"
                           zFract="0.37840729"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01121"
                           xFract="0.0013282"
                           y3="2.14973"
                           yFract="0.25470735"
                           z3="4.22036"
                           zFract="0.18993519"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.17274"
                           xFract="0.02046682"
                           y3="2.03403"
                           yFract="0.24099882"
                           z3="8.63176"
                           zFract="0.38846805"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11831"
                           xFract="0.2509846"
                           y3="4.2250"
                           yFract="0.50059242"
                           z3="4.22697"
                           zFract="0.19023267"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02084"
                           xFract="0.00246919"
                           y3="6.30487"
                           yFract="0.74702251"
                           z3="4.19887"
                           zFract="0.18896805"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.07357"
                           xFract="0.24568365"
                           y3="-0.0228"
                           yFract="-0.00270142"
                           z3="8.66875"
                           zFract="0.39013276"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34979"
                           xFract="0.75234479"
                           y3="4.24359"
                           yFract="0.50279502"
                           z3="4.24387"
                           zFract="0.19099325"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35317"
                           xFract="0.75274526"
                           y3="6.31957"
                           yFract="0.74876422"
                           z3="6.32829"
                           zFract="0.28480153"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.07104"
                           xFract="0.00841706"
                           y3="0.05223"
                           yFract="0.00618839"
                           z3="6.40458"
                           zFract="0.28823492"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35398"
                           xFract="0.75284123"
                           y3="-0.00921"
                           yFract="-0.00109123"
                           z3="4.21421"
                           zFract="0.18965842"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3299"
                           xFract="0.74998815"
                           y3="4.27503"
                           yFract="0.50652014"
                           z3="8.48764"
                           zFract="0.381982"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.29311"
                           xFract="0.74562915"
                           y3="-0.09753"
                           yFract="-0.01155569"
                           z3="8.45211"
                           zFract="0.38038299"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02472"
                           xFract="-0.00292891"
                           y3="2.14724"
                           yFract="0.25441232"
                           z3="6.24281"
                           zFract="0.28095455"/>
                     <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="2.13767"
                           xFract="0.25327844"
                           y3="-0.01894"
                           yFract="-0.00224408"
                           z3="6.22729"
                           zFract="0.28025608"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03351"
                           xFract="0.00397038"
                           y3="0.00637"
                           yFract="0.00075474"
                           z3="4.22441"
                           zFract="0.19011746"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.08319"
                           xFract="-0.00985664"
                           y3="0.01742"
                           yFract="0.00206398"
                           z3="8.57531"
                           zFract="0.38592754"/>
                     <atom elementType="O"
                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.25239218"
                           y3="2.14102"
                           yFract="0.25367536"
                           z3="4.23343"
                           zFract="0.1905234"/>
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                           x3="2.20796"
                           xFract="0.26160664"
                           y3="2.0508"
                           yFract="0.24298578"
                           z3="8.45185"
                           zFract="0.38037129"/>
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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="4.26583"
                           xFract="0.50543009"
                           y3="2.12175"
                           yFract="0.25139218"
                           z3="6.40822"
                           zFract="0.28839874"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.31094"
                           xFract="0.74774171"
                           y3="0.06884"
                           yFract="0.0081564"
                           z3="6.39773"
                           zFract="0.28792664"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.39037"
                           xFract="0.75715284"
                           y3="2.07819"
                           yFract="0.24623104"
                           z3="9.8664"
                           zFract="0.4440324"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22754"
                           xFract="0.50089336"
                           y3="4.21805"
                           yFract="0.49976896"
                           z3="6.38723"
                           zFract="0.2874541"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.1946"
                           xFract="0.49699052"
                           y3="6.3483"
                           yFract="0.75216825"
                           z3="4.27554"
                           zFract="0.19241854"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.15609"
                           xFract="0.49242773"
                           y3="2.10118"
                           yFract="0.24895498"
                           z3="8.53371"
                           zFract="0.38405536"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20101"
                           xFract="0.49775"
                           y3="2.13257"
                           yFract="0.25267417"
                           z3="4.22045"
                           zFract="0.18993924"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12411"
                           xFract="0.2516718"
                           y3="2.08069"
                           yFract="0.24652725"
                           z3="6.3555"
                           zFract="0.2860261"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00228"
                           xFract="-0.00027014"
                           y3="4.17902"
                           yFract="0.49514455"
                           z3="6.40064"
                           zFract="0.28805761"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18204"
                           xFract="0.49550237"
                           y3="6.3326"
                           yFract="0.75030806"
                           z3="8.49644"
                           zFract="0.38237804"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11936"
                           xFract="0.251109"
                           y3="-0.0054"
                           yFract="-0.00063981"
                           z3="4.18832"
                           zFract="0.18849325"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09551"
                           xFract="0.24828318"
                           y3="6.33842"
                           yFract="0.75099763"
                           z3="6.3939"
                           zFract="0.28775428"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33592"
                           xFract="0.75070142"
                           y3="2.12936"
                           yFract="0.25229384"
                           z3="6.26556"
                           zFract="0.2819784"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.1937"
                           xFract="0.49688389"
                           y3="0.02603"
                           yFract="0.00308412"
                           z3="6.39017"
                           zFract="0.28758641"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00263"
                           xFract="0.00031161"
                           y3="6.31846"
                           yFract="0.7486327"
                           z3="8.48293"
                           zFract="0.38177003"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10773"
                           xFract="0.24973104"
                           y3="4.16651"
                           yFract="0.49366232"
                           z3="8.41223"
                           zFract="0.37858821"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01236"
                           xFract="0.00146445"
                           y3="2.14743"
                           yFract="0.25443483"
                           z3="4.22334"
                           zFract="0.19006931"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.1696"
                           xFract="0.02009479"
                           y3="2.03147"
                           yFract="0.2406955"
                           z3="8.64325"
                           zFract="0.38898515"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12188"
                           xFract="0.25140758"
                           y3="4.2308"
                           yFract="0.50127962"
                           z3="4.22949"
                           zFract="0.19034608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01904"
                           xFract="0.00225592"
                           y3="6.30253"
                           yFract="0.74674526"
                           z3="4.20496"
                           zFract="0.18924212"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.0765"
                           xFract="0.24603081"
                           y3="-0.04117"
                           yFract="-0.00487796"
                           z3="8.66735"
                           zFract="0.39006976"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34779"
                           xFract="0.75210782"
                           y3="4.24838"
                           yFract="0.50336256"
                           z3="4.26105"
                           zFract="0.19176643"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34464"
                           xFract="0.7517346"
                           y3="6.31395"
                           yFract="0.74809834"
                           z3="6.34707"
                           zFract="0.28564671"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.06007"
                           xFract="0.0071173"
                           y3="0.04497"
                           yFract="0.0053282"
                           z3="6.42146"
                           zFract="0.2889946"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34586"
                           xFract="0.75187915"
                           y3="-0.00657"
                           yFract="-0.00077844"
                           z3="4.22739"
                           zFract="0.19025158"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33018"
                           xFract="0.75002133"
                           y3="4.27898"
                           yFract="0.50698815"
                           z3="8.52631"
                           zFract="0.38372232"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.29896"
                           xFract="0.74632227"
                           y3="-0.10407"
                           yFract="-0.01233057"
                           z3="8.48388"
                           zFract="0.38181278"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.0145"
                           xFract="-0.00171801"
                           y3="2.14283"
                           yFract="0.25388981"
                           z3="6.25364"
                           zFract="0.28144194"/>
                     <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="2.13471"
                           xFract="0.25292773"
                           y3="-0.01349"
                           yFract="-0.00159834"
                           z3="6.23725"
                           zFract="0.28070432"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03487"
                           xFract="0.00413152"
                           y3="-0.01196"
                           yFract="-0.00141706"
                           z3="4.23405"
                           zFract="0.19055131"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.08856"
                           xFract="-0.01049289"
                           y3="0.02602"
                           yFract="0.00308294"
                           z3="8.60265"
                           zFract="0.38715797"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25160308"
                           y3="2.14913"
                           yFract="0.25463626"
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                           zFract="0.19142034"/>
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                           xFract="0.25924171"
                           y3="2.04632"
                           yFract="0.24245498"
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                           zFract="0.38061881"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50554739"
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                           yFract="0.25212322"
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                           zFract="0.28880378"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a37 a75" order="S"/>
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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.28">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75698815"
                           y3="2.0801"
                           yFract="0.24645735"
                           z3="9.84455"
                           zFract="0.44304905"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22439"
                           xFract="0.50052014"
                           y3="4.21832"
                           yFract="0.49980095"
                           z3="6.38432"
                           zFract="0.28732313"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19219"
                           xFract="0.49670498"
                           y3="6.34741"
                           yFract="0.7520628"
                           z3="4.27244"
                           zFract="0.19227903"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.15563"
                           xFract="0.49237322"
                           y3="2.10215"
                           yFract="0.24906991"
                           z3="8.52678"
                           zFract="0.38374347"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20103"
                           xFract="0.49775237"
                           y3="2.13439"
                           yFract="0.25288981"
                           z3="4.21604"
                           zFract="0.18974077"/>
                     <atom elementType="Ni"
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                           x3="2.12318"
                           xFract="0.25156161"
                           y3="2.08192"
                           yFract="0.24667299"
                           z3="6.35461"
                           zFract="0.28598605"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0006"
                           xFract="-0.00007109"
                           y3="4.17905"
                           yFract="0.4951481"
                           z3="6.39715"
                           zFract="0.28790054"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18276"
                           xFract="0.49558768"
                           y3="6.33339"
                           yFract="0.75040166"
                           z3="8.49289"
                           zFract="0.38221827"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12001"
                           xFract="0.25118602"
                           y3="-0.00687"
                           yFract="-0.00081398"
                           z3="4.19062"
                           zFract="0.18859676"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09483"
                           xFract="0.24820261"
                           y3="6.33858"
                           yFract="0.75101659"
                           z3="6.38943"
                           zFract="0.28755311"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33789"
                           xFract="0.75093483"
                           y3="2.13089"
                           yFract="0.25247512"
                           z3="6.2615"
                           zFract="0.28179568"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18966"
                           xFract="0.49640521"
                           y3="0.02606"
                           yFract="0.00308768"
                           z3="6.38493"
                           zFract="0.28735059"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.00281"
                           xFract="0.00033294"
                           y3="6.31964"
                           yFract="0.74877251"
                           z3="8.47955"
                           zFract="0.38161791"/>
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                           id="a20"
                           x3="2.10861"
                           xFract="0.24983531"
                           y3="4.16405"
                           yFract="0.49337085"
                           z3="8.41118"
                           zFract="0.37854095"/>
                     <atom elementType="Mg"
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                           x3="0.01206"
                           xFract="0.00142891"
                           y3="2.14803"
                           yFract="0.25450592"
                           z3="4.22256"
                           zFract="0.1900342"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="0.17043"
                           xFract="0.02019313"
                           y3="2.03214"
                           yFract="0.24077488"
                           z3="8.64024"
                           zFract="0.38884968"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12095"
                           xFract="0.25129739"
                           y3="4.22928"
                           yFract="0.50109953"
                           z3="4.22883"
                           zFract="0.19031638"/>
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                           id="a27"
                           x3="0.01951"
                           xFract="0.00231161"
                           y3="6.30314"
                           yFract="0.74681754"
                           z3="4.20337"
                           zFract="0.18917057"/>
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                           id="a28"
                           x3="2.07574"
                           xFract="0.24594076"
                           y3="-0.03636"
                           yFract="-0.00430806"
                           z3="8.66771"
                           zFract="0.39008596"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.34831"
                           xFract="0.75216943"
                           y3="4.24712"
                           yFract="0.50321327"
                           z3="4.25655"
                           zFract="0.19156391"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7520"
                           y3="6.31542"
                           yFract="0.74827251"
                           z3="6.34215"
                           zFract="0.28542529"/>
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                           xFract="0.00745735"
                           y3="0.04687"
                           yFract="0.00555332"
                           z3="6.41704"
                           zFract="0.28879568"/>
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                           xFract="0.75213033"
                           y3="-0.00726"
                           yFract="-0.00086019"
                           z3="4.22394"
                           zFract="0.19009631"/>
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                           x3="6.33011"
                           xFract="0.75001303"
                           y3="4.27795"
                           yFract="0.50686611"
                           z3="8.51618"
                           zFract="0.38326643"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
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                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="6.3860"
                           xFract="0.75663507"
                           y3="2.07942"
                           yFract="0.24637678"
                           z3="9.85992"
                           zFract="0.44374077"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22704"
                           xFract="0.50083412"
                           y3="4.21654"
                           yFract="0.49959005"
                           z3="6.38958"
                           zFract="0.28755986"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19411"
                           xFract="0.49693246"
                           y3="6.34824"
                           yFract="0.75216114"
                           z3="4.27743"
                           zFract="0.1925036"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.15281"
                           xFract="0.4920391"
                           y3="2.10085"
                           yFract="0.24891588"
                           z3="8.53515"
                           zFract="0.38412016"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20175"
                           xFract="0.49783768"
                           y3="2.1322"
                           yFract="0.25263033"
                           z3="4.22068"
                           zFract="0.18994959"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12253"
                           xFract="0.2514846"
                           y3="2.08041"
                           yFract="0.24649408"
                           z3="6.35707"
                           zFract="0.28609676"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00184"
                           xFract="-0.00021801"
                           y3="4.17854"
                           yFract="0.49508768"
                           z3="6.40294"
                           zFract="0.28816112"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18169"
                           xFract="0.4954609"
                           y3="6.3316"
                           yFract="0.75018957"
                           z3="8.49758"
                           zFract="0.38242934"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11923"
                           xFract="0.2510936"
                           y3="-0.00705"
                           yFract="-0.00083531"
                           z3="4.18895"
                           zFract="0.1885216"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09568"
                           xFract="0.24830332"
                           y3="6.33863"
                           yFract="0.75102251"
                           z3="6.39125"
                           zFract="0.28763501"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33778"
                           xFract="0.7509218"
                           y3="2.12926"
                           yFract="0.25228199"
                           z3="6.26588"
                           zFract="0.2819928"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19302"
                           xFract="0.49680332"
                           y3="0.02759"
                           yFract="0.00326896"
                           z3="6.39235"
                           zFract="0.28768452"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00475"
                           xFract="0.0005628"
                           y3="6.31852"
                           yFract="0.74863981"
                           z3="8.48548"
                           zFract="0.38188479"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10787"
                           xFract="0.24974763"
                           y3="4.16635"
                           yFract="0.49364336"
                           z3="8.41441"
                           zFract="0.37868632"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01197"
                           xFract="0.00141825"
                           y3="2.14665"
                           yFract="0.25434242"
                           z3="4.22188"
                           zFract="0.1900036"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.16754"
                           xFract="0.01985071"
                           y3="2.03236"
                           yFract="0.24080095"
                           z3="8.64295"
                           zFract="0.38897165"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1217"
                           xFract="0.25138626"
                           y3="4.2322"
                           yFract="0.5014455"
                           z3="4.23128"
                           zFract="0.19042664"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02016"
                           xFract="0.00238863"
                           y3="6.30332"
                           yFract="0.74683886"
                           z3="4.20662"
                           zFract="0.18931683"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.07654"
                           xFract="0.24603555"
                           y3="-0.04139"
                           yFract="-0.00490403"
                           z3="8.66583"
                           zFract="0.39000135"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34811"
                           xFract="0.75214573"
                           y3="4.24654"
                           yFract="0.50314455"
                           z3="4.26156"
                           zFract="0.19178938"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34486"
                           xFract="0.75176066"
                           y3="6.31247"
                           yFract="0.74792299"
                           z3="6.3492"
                           zFract="0.28574257"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.06012"
                           xFract="0.00712322"
                           y3="0.04553"
                           yFract="0.00539455"
                           z3="6.4216"
                           zFract="0.2890009"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34574"
                           xFract="0.75186493"
                           y3="-0.00488"
                           yFract="-0.0005782"
                           z3="4.22757"
                           zFract="0.19025968"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33013"
                           xFract="0.7500154"
                           y3="4.27858"
                           yFract="0.50694076"
                           z3="8.52966"
                           zFract="0.38387309"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.30057"
                           xFract="0.74651303"
                           y3="-0.10417"
                           yFract="-0.01234242"
                           z3="8.48802"
                           zFract="0.3819991"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01493"
                           xFract="-0.00176896"
                           y3="2.14171"
                           yFract="0.25375711"
                           z3="6.25512"
                           zFract="0.28150855"/>
                     <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="2.13511"
                           xFract="0.25297512"
                           y3="-0.01343"
                           yFract="-0.00159123"
                           z3="6.23913"
                           zFract="0.28078893"/>
                     <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="0.03502"
                           xFract="0.00414929"
                           y3="-0.01141"
                           yFract="-0.0013519"
                           z3="4.23554"
                           zFract="0.19061836"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.08815"
                           xFract="-0.01044431"
                           y3="0.02555"
                           yFract="0.00302725"
                           z3="8.6041"
                           zFract="0.38722322"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25174052"
                           y3="2.14978"
                           yFract="0.25471327"
                           z3="4.25434"
                           zFract="0.19146445"/>
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                           xFract="0.2595"
                           y3="2.04698"
                           yFract="0.24253318"
                           z3="8.45871"
                           zFract="0.38068002"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.26606"
                           xFract="0.50545735"
                           y3="2.12831"
                           yFract="0.25216943"
                           z3="6.41744"
                           zFract="0.28881368"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.31136"
                           xFract="0.74779147"
                           y3="0.07734"
                           yFract="0.00916351"
                           z3="6.40856"
                           zFract="0.28841404"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.19541"
                           xFract="0.49708649"
                           y3="-0.02154"
                           yFract="-0.00255213"
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                           zFract="0.19132358"/>
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                           xFract="0.50521445"
                           y3="-0.00338"
                           yFract="-0.00040047"
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                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.37982"
                           xFract="0.75590284"
                           y3="2.07737"
                           yFract="0.24613389"
                           z3="9.90033"
                           zFract="0.44555941"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22651"
                           xFract="0.50077133"
                           y3="4.21099"
                           yFract="0.49893246"
                           z3="6.39939"
                           zFract="0.28800135"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19262"
                           xFract="0.49675592"
                           y3="6.34817"
                           yFract="0.75215284"
                           z3="4.28582"
                           zFract="0.19288119"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.14314"
                           xFract="0.49089336"
                           y3="2.09892"
                           yFract="0.2486872"
                           z3="8.54563"
                           zFract="0.38459181"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20373"
                           xFract="0.49807227"
                           y3="2.13087"
                           yFract="0.25247275"
                           z3="4.22322"
                           zFract="0.19006391"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11757"
                           xFract="0.25089692"
                           y3="2.07949"
                           yFract="0.24638507"
                           z3="6.36395"
                           zFract="0.28640639"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00041"
                           xFract="-0.00004858"
                           y3="4.17648"
                           yFract="0.4948436"
                           z3="6.41314"
                           zFract="0.28862016"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18003"
                           xFract="0.49526422"
                           y3="6.32734"
                           yFract="0.74968483"
                           z3="8.50482"
                           zFract="0.38275518"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11849"
                           xFract="0.25100592"
                           y3="-0.01227"
                           yFract="-0.00145379"
                           z3="4.19147"
                           zFract="0.18863501"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09606"
                           xFract="0.24834834"
                           y3="6.33914"
                           yFract="0.75108294"
                           z3="6.38569"
                           zFract="0.28738479"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34381"
                           xFract="0.75163626"
                           y3="2.12829"
                           yFract="0.25216706"
                           z3="6.26819"
                           zFract="0.28209676"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19228"
                           xFract="0.49671564"
                           y3="0.03263"
                           yFract="0.00386611"
                           z3="6.40382"
                           zFract="0.28820072"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01176"
                           xFract="0.00139336"
                           y3="6.31778"
                           yFract="0.74855213"
                           z3="8.49697"
                           zFract="0.38240189"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10764"
                           xFract="0.24972038"
                           y3="4.16615"
                           yFract="0.49361967"
                           z3="8.42279"
                           zFract="0.37906346"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01096"
                           xFract="0.00129858"
                           y3="2.14418"
                           yFract="0.25404976"
                           z3="4.21939"
                           zFract="0.18989154"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.1594"
                           xFract="0.01888626"
                           y3="2.03561"
                           yFract="0.24118602"
                           z3="8.64522"
                           zFract="0.38907381"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12171"
                           xFract="0.25138744"
                           y3="4.2371"
                           yFract="0.50202607"
                           z3="4.23791"
                           zFract="0.19072502"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02324"
                           xFract="0.00275355"
                           y3="6.3055"
                           yFract="0.74709716"
                           z3="4.21378"
                           zFract="0.18963906"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.07757"
                           xFract="0.24615758"
                           y3="-0.04447"
                           yFract="-0.00526896"
                           z3="8.66091"
                           zFract="0.38977993"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34951"
                           xFract="0.75231161"
                           y3="4.24151"
                           yFract="0.50254858"
                           z3="4.26627"
                           zFract="0.19200135"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3448"
                           xFract="0.75175355"
                           y3="6.30634"
                           yFract="0.74719668"
                           z3="6.36002"
                           zFract="0.28622952"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.05862"
                           xFract="0.0069455"
                           y3="0.04581"
                           yFract="0.00542773"
                           z3="6.42521"
                           zFract="0.28916337"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34451"
                           xFract="0.75171919"
                           y3="0.00085"
                           yFract="0.00010071"
                           z3="4.23033"
                           zFract="0.19038389"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32966"
                           xFract="0.74995972"
                           y3="4.27464"
                           yFract="0.50647393"
                           z3="8.5485"
                           zFract="0.38472097"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.30647"
                           xFract="0.74721209"
                           y3="-0.10442"
                           yFract="-0.01237204"
                           z3="8.50849"
                           zFract="0.38292034"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01572"
                           xFract="-0.00186256"
                           y3="2.13714"
                           yFract="0.25321564"
                           z3="6.26197"
                           zFract="0.28181683"/>
                     <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="2.1366"
                           xFract="0.25315166"
                           y3="-0.01322"
                           yFract="-0.00156635"
                           z3="6.24744"
                           zFract="0.28116292"/>
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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="0.03634"
                           xFract="0.00430569"
                           y3="-0.0128"
                           yFract="-0.00151659"
                           z3="4.24191"
                           zFract="0.19090504"/>
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                           id="a48"
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                           xFract="-0.01037441"
                           y3="0.0242"
                           yFract="0.0028673"
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                           zFract="0.38769982"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2520782"
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                           zFract="0.38093969"/>
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                     <bond atomRefs2="a37 a75" 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>
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               </molecule>
               <molecule id="calculation.position.33">
                  <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="0.75480332"
                           y3="2.07429"
                           yFract="0.24576896"
                           z3="9.96093"
                           zFract="0.44828668"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2257"
                           xFract="0.50067536"
                           y3="4.20267"
                           yFract="0.49794668"
                           z3="6.41409"
                           zFract="0.28866292"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19039"
                           xFract="0.49649171"
                           y3="6.34806"
                           yFract="0.75213981"
                           z3="4.29839"
                           zFract="0.19344689"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.12862"
                           xFract="0.48917299"
                           y3="2.09603"
                           yFract="0.24834479"
                           z3="8.56134"
                           zFract="0.38529883"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2067"
                           xFract="0.49842417"
                           y3="2.12887"
                           yFract="0.25223578"
                           z3="4.22703"
                           zFract="0.19023537"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11012"
                           xFract="0.25001422"
                           y3="2.07811"
                           yFract="0.24622156"
                           z3="6.37426"
                           zFract="0.28687039"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00173"
                           xFract="0.00020498"
                           y3="4.17338"
                           yFract="0.4944763"
                           z3="6.42844"
                           zFract="0.28930873"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17753"
                           xFract="0.49496801"
                           y3="6.32095"
                           yFract="0.74892773"
                           z3="8.51569"
                           zFract="0.38324437"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11739"
                           xFract="0.25087559"
                           y3="-0.0201"
                           yFract="-0.00238152"
                           z3="4.19525"
                           zFract="0.18880513"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09664"
                           xFract="0.24841706"
                           y3="6.33991"
                           yFract="0.75117417"
                           z3="6.37735"
                           zFract="0.28700945"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35286"
                           xFract="0.75270853"
                           y3="2.12684"
                           yFract="0.25199526"
                           z3="6.27164"
                           zFract="0.28225203"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19116"
                           xFract="0.49658294"
                           y3="0.04019"
                           yFract="0.00476185"
                           z3="6.42103"
                           zFract="0.28897525"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02228"
                           xFract="0.00263981"
                           y3="6.31667"
                           yFract="0.74842062"
                           z3="8.51422"
                           zFract="0.38317822"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1073"
                           xFract="0.24968009"
                           y3="4.16586"
                           yFract="0.49358531"
                           z3="8.43536"
                           zFract="0.37962916"/>
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                           x3="0.00945"
                           xFract="0.00111967"
                           y3="2.14049"
                           yFract="0.25361256"
                           z3="4.21566"
                           zFract="0.18972367"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="0.14718"
                           xFract="0.01743839"
                           y3="2.04049"
                           yFract="0.24176422"
                           z3="8.64861"
                           zFract="0.38922637"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="2.12172"
                           xFract="0.25138863"
                           y3="4.24445"
                           yFract="0.50289692"
                           z3="4.24786"
                           zFract="0.19117282"/>
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                           id="a27"
                           x3="0.02785"
                           xFract="0.00329976"
                           y3="6.30877"
                           yFract="0.7474846"
                           z3="4.22453"
                           zFract="0.19012286"/>
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                           id="a28"
                           x3="2.07912"
                           xFract="0.24634123"
                           y3="-0.0491"
                           yFract="-0.00581754"
                           z3="8.65352"
                           zFract="0.38944734"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35161"
                           xFract="0.75256043"
                           y3="4.23395"
                           yFract="0.50165284"
                           z3="4.27334"
                           zFract="0.19231953"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75174289"
                           y3="6.29715"
                           yFract="0.74610782"
                           z3="6.37626"
                           zFract="0.2869604"/>
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                           xFract="0.00668009"
                           y3="0.04622"
                           yFract="0.0054763"
                           z3="6.43064"
                           zFract="0.28940774"/>
                     <atom elementType="Zn"
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                           xFract="0.75150118"
                           y3="0.00945"
                           yFract="0.00111967"
                           z3="4.23447"
                           zFract="0.19057021"/>
                     <atom elementType="Zn"
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                           x3="6.32896"
                           xFract="0.74987678"
                           y3="4.26874"
                           yFract="0.50577488"
                           z3="8.57676"
                           zFract="0.3859928"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31533"
                           xFract="0.74826185"
                           y3="-0.10481"
                           yFract="-0.01241825"
                           z3="8.53919"
                           zFract="0.38430198"/>
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                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01692"
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                     <bond atomRefs2="a24 a59" order="S"/>
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                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
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                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
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                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36916"
                           xFract="0.75463981"
                           y3="2.07643"
                           yFract="0.24602251"
                           z3="9.93837"
                           zFract="0.44727138"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22548"
                           xFract="0.50064929"
                           y3="4.20419"
                           yFract="0.49812678"
                           z3="6.41068"
                           zFract="0.28850945"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19378"
                           xFract="0.49689336"
                           y3="6.34762"
                           yFract="0.75208768"
                           z3="4.29516"
                           zFract="0.19330153"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.13654"
                           xFract="0.49011137"
                           y3="2.09615"
                           yFract="0.248359"
                           z3="8.55878"
                           zFract="0.38518362"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20539"
                           xFract="0.49826896"
                           y3="2.13038"
                           yFract="0.25241469"
                           z3="4.22595"
                           zFract="0.19018677"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11195"
                           xFract="0.25023104"
                           y3="2.07909"
                           yFract="0.24633768"
                           z3="6.37208"
                           zFract="0.28677228"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00107"
                           xFract="0.00012678"
                           y3="4.17438"
                           yFract="0.49459479"
                           z3="6.42437"
                           zFract="0.28912556"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17877"
                           xFract="0.49511493"
                           y3="6.32267"
                           yFract="0.74913152"
                           z3="8.51302"
                           zFract="0.38312421"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1181"
                           xFract="0.25095972"
                           y3="-0.0180"
                           yFract="-0.0021327"
                           z3="4.19642"
                           zFract="0.18885779"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09571"
                           xFract="0.24830687"
                           y3="6.33896"
                           yFract="0.75106161"
                           z3="6.38024"
                           zFract="0.28713951"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3503"
                           xFract="0.75240521"
                           y3="2.12699"
                           yFract="0.25201303"
                           z3="6.27023"
                           zFract="0.28218857"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19122"
                           xFract="0.49659005"
                           y3="0.03837"
                           yFract="0.00454621"
                           z3="6.41687"
                           zFract="0.28878803"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0193"
                           xFract="0.00228673"
                           y3="6.31748"
                           yFract="0.74851659"
                           z3="8.50999"
                           zFract="0.38298785"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10725"
                           xFract="0.24967417"
                           y3="4.16482"
                           yFract="0.49346209"
                           z3="8.43214"
                           zFract="0.37948425"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01075"
                           xFract="0.0012737"
                           y3="2.14201"
                           yFract="0.25379265"
                           z3="4.21814"
                           zFract="0.18983528"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.14967"
                           xFract="0.01773341"
                           y3="2.03997"
                           yFract="0.24170261"
                           z3="8.64824"
                           zFract="0.38920972"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12139"
                           xFract="0.25134953"
                           y3="4.24047"
                           yFract="0.50242536"
                           z3="4.24509"
                           zFract="0.19104815"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02556"
                           xFract="0.00302844"
                           y3="6.30759"
                           yFract="0.74734479"
                           z3="4.22273"
                           zFract="0.19004185"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.07901"
                           xFract="0.2463282"
                           y3="-0.0462"
                           yFract="-0.00547393"
                           z3="8.65593"
                           zFract="0.38955581"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35124"
                           xFract="0.75251659"
                           y3="4.23666"
                           yFract="0.50197393"
                           z3="4.27091"
                           zFract="0.19221017"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34547"
                           xFract="0.75183294"
                           y3="6.29976"
                           yFract="0.74641706"
                           z3="6.3722"
                           zFract="0.28677768"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.05657"
                           xFract="0.00670261"
                           y3="0.04532"
                           yFract="0.00536967"
                           z3="6.42905"
                           zFract="0.28933618"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34327"
                           xFract="0.75157227"
                           y3="0.00574"
                           yFract="0.00068009"
                           z3="4.2335"
                           zFract="0.19052655"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32874"
                           xFract="0.74985071"
                           y3="4.26851"
                           yFract="0.50574763"
                           z3="8.56848"
                           zFract="0.38562016"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31206"
                           xFract="0.74787441"
                           y3="-0.10359"
                           yFract="-0.0122737"
                           z3="8.53005"
                           zFract="0.38389064"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01724"
                           xFract="-0.00204265"
                           y3="2.1323"
                           yFract="0.25264218"
                           z3="6.26889"
                           zFract="0.28212826"/>
                     <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="2.13826"
                           xFract="0.25334834"
                           y3="-0.01431"
                           yFract="-0.0016955"
                           z3="6.25664"
                           zFract="0.28157696"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.03862"
                           xFract="0.00457583"
                           y3="-0.01216"
                           yFract="-0.00144076"
                           z3="4.24843"
                           zFract="0.19119847"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.01013626"
                           y3="0.0216"
                           yFract="0.00255924"
                           z3="8.62587"
                           zFract="0.38820297"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2525154"
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                           yFract="0.25572393"
                           z3="4.2649"
                           zFract="0.19193969"/>
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                           xFract="0.26022512"
                           y3="2.0475"
                           yFract="0.24259479"
                           z3="8.47147"
                           zFract="0.38125428"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2630"
                           xFract="0.50509479"
                           y3="2.13108"
                           yFract="0.25249763"
                           z3="6.4256"
                           zFract="0.28918092"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74724408"
                           y3="0.07701"
                           yFract="0.00912441"
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                           zFract="0.28928308"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49604502"
                           y3="-0.02077"
                           yFract="-0.0024609"
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                           zFract="0.19156706"/>
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                           xFract="0.50606161"
                           y3="-0.00032"
                           yFract="-0.00003791"
                           z3="8.5563"
                           zFract="0.38507201"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32447"
                           xFract="0.74934479"
                           y3="2.08392"
                           yFract="0.24690995"
                           z3="4.24127"
                           zFract="0.19087624"/>
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                           x3="6.20387"
                           xFract="0.73505569"
                           y3="2.18375"
                           yFract="0.25873815"
                           z3="8.98442"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36569"
                           xFract="0.75422867"
                           y3="2.07669"
                           yFract="0.24605332"
                           z3="9.9440"
                           zFract="0.44752475"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22513"
                           xFract="0.50060782"
                           y3="4.20256"
                           yFract="0.49793365"
                           z3="6.41315"
                           zFract="0.28862061"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19495"
                           xFract="0.49703199"
                           y3="6.34735"
                           yFract="0.75205569"
                           z3="4.29711"
                           zFract="0.19338929"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.13654"
                           xFract="0.49011137"
                           y3="2.09537"
                           yFract="0.24826659"
                           z3="8.56201"
                           zFract="0.38532898"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20556"
                           xFract="0.4982891"
                           y3="2.13061"
                           yFract="0.25244194"
                           z3="4.22649"
                           zFract="0.19021107"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11076"
                           xFract="0.25009005"
                           y3="2.07921"
                           yFract="0.2463519"
                           z3="6.37394"
                           zFract="0.28685599"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00134"
                           xFract="0.00015877"
                           y3="4.17401"
                           yFract="0.49455095"
                           z3="6.42666"
                           zFract="0.28922862"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17871"
                           xFract="0.49510782"
                           y3="6.32172"
                           yFract="0.74901896"
                           z3="8.51477"
                           zFract="0.38320297"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11816"
                           xFract="0.25096682"
                           y3="-0.01917"
                           yFract="-0.00227133"
                           z3="4.19816"
                           zFract="0.18893609"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09537"
                           xFract="0.24826659"
                           y3="6.33867"
                           yFract="0.75102725"
                           z3="6.37935"
                           zFract="0.28709946"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35158"
                           xFract="0.75255687"
                           y3="2.12665"
                           yFract="0.25197275"
                           z3="6.27048"
                           zFract="0.28219982"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19092"
                           xFract="0.4965545"
                           y3="0.03961"
                           yFract="0.00469313"
                           z3="6.41967"
                           zFract="0.28891404"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02078"
                           xFract="0.00246209"
                           y3="6.3176"
                           yFract="0.74853081"
                           z3="8.51277"
                           zFract="0.38311296"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10712"
                           xFract="0.24965877"
                           y3="4.16417"
                           yFract="0.49338507"
                           z3="8.4341"
                           zFract="0.37957246"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01101"
                           xFract="0.0013045"
                           y3="2.14174"
                           yFract="0.25376066"
                           z3="4.21838"
                           zFract="0.18984608"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.14742"
                           xFract="0.01746682"
                           y3="2.04112"
                           yFract="0.24183886"
                           z3="8.64904"
                           zFract="0.38924572"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12121"
                           xFract="0.2513282"
                           y3="4.24048"
                           yFract="0.50242654"
                           z3="4.24652"
                           zFract="0.19111251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02568"
                           xFract="0.00304265"
                           y3="6.30791"
                           yFract="0.7473827"
                           z3="4.22491"
                           zFract="0.19013996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.07941"
                           xFract="0.24637559"
                           y3="-0.04599"
                           yFract="-0.00544905"
                           z3="8.65506"
                           zFract="0.38951665"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35166"
                           xFract="0.75256635"
                           y3="4.2359"
                           yFract="0.50188389"
                           z3="4.27168"
                           zFract="0.19224482"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34586"
                           xFract="0.75187915"
                           y3="6.29848"
                           yFract="0.7462654"
                           z3="6.37478"
                           zFract="0.28689379"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.05601"
                           xFract="0.00663626"
                           y3="0.04496"
                           yFract="0.00532701"
                           z3="6.42979"
                           zFract="0.28936949"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34306"
                           xFract="0.75154739"
                           y3="0.00626"
                           yFract="0.00074171"
                           z3="4.23419"
                           zFract="0.19055761"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32842"
                           xFract="0.7498128"
                           y3="4.26665"
                           yFract="0.50552725"
                           z3="8.57231"
                           zFract="0.38579253"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3129"
                           xFract="0.74797393"
                           y3="-0.10305"
                           yFract="-0.01220972"
                           z3="8.53414"
                           zFract="0.38407471"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.01776"
                           xFract="-0.00210427"
                           y3="2.13138"
                           yFract="0.25253318"
                           z3="6.27009"
                           zFract="0.28218227"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.13861"
                           xFract="0.25338981"
                           y3="-0.01497"
                           yFract="-0.0017737"
                           z3="6.25853"
                           zFract="0.28166202"/>
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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="0.00466351"
                           y3="-0.0113"
                           yFract="-0.00133886"
                           z3="4.2496"
                           zFract="0.19125113"/>
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                           xFract="-0.01003318"
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                           yFract="0.00245261"
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                           xFract="0.2500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.75658768"
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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.38">
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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="0.75351777"
                           y3="2.07682"
                           yFract="0.24606872"
                           z3="9.9587"
                           zFract="0.44818632"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.50054621"
                           y3="4.19996"
                           yFract="0.49762559"
                           z3="6.4170"
                           zFract="0.28879388"/>
                     <atom elementType="Ni"
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                           x3="4.19825"
                           xFract="0.49742299"
                           y3="6.34674"
                           yFract="0.75198341"
                           z3="4.30017"
                           zFract="0.193527"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.49045261"
                           y3="2.09372"
                           yFract="0.24807109"
                           z3="8.56796"
                           zFract="0.38559676"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20536"
                           xFract="0.4982654"
                           y3="2.13151"
                           yFract="0.25254858"
                           z3="4.22738"
                           zFract="0.19025113"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10924"
                           xFract="0.24990995"
                           y3="2.07957"
                           yFract="0.24639455"
                           z3="6.37685"
                           zFract="0.28698695"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00137"
                           xFract="0.00016232"
                           y3="4.17368"
                           yFract="0.49451185"
                           z3="6.42999"
                           zFract="0.28937849"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17919"
                           xFract="0.49516469"
                           y3="6.32044"
                           yFract="0.7488673"
                           z3="8.5175"
                           zFract="0.38332583"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11852"
                           xFract="0.25100948"
                           y3="-0.02059"
                           yFract="-0.00243957"
                           z3="4.20176"
                           zFract="0.18909811"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09447"
                           xFract="0.24815995"
                           y3="6.3376"
                           yFract="0.75090047"
                           z3="6.37928"
                           zFract="0.28709631"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35278"
                           xFract="0.75269905"
                           y3="2.12589"
                           yFract="0.2518827"
                           z3="6.27071"
                           zFract="0.28221017"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19064"
                           xFract="0.49652133"
                           y3="0.04121"
                           yFract="0.0048827"
                           z3="6.42399"
                           zFract="0.28910846"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02244"
                           xFract="0.00265877"
                           y3="6.31807"
                           yFract="0.74858649"
                           z3="8.51713"
                           zFract="0.38330918"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10682"
                           xFract="0.24962322"
                           y3="4.16263"
                           yFract="0.49320261"
                           z3="8.43691"
                           zFract="0.37969892"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01208"
                           xFract="0.00143128"
                           y3="2.14174"
                           yFract="0.25376066"
                           z3="4.21986"
                           zFract="0.18991269"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="0.14378"
                           xFract="0.01703555"
                           y3="2.04314"
                           yFract="0.2420782"
                           z3="8.65086"
                           zFract="0.38932763"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="2.12082"
                           xFract="0.25128199"
                           y3="4.23912"
                           yFract="0.5022654"
                           z3="4.24824"
                           zFract="0.19118992"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02497"
                           xFract="0.00295853"
                           y3="6.30796"
                           yFract="0.74738863"
                           z3="4.22876"
                           zFract="0.19031323"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.08024"
                           xFract="0.24647393"
                           y3="-0.04472"
                           yFract="-0.00529858"
                           z3="8.65435"
                           zFract="0.3894847"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="6.35237"
                           xFract="0.75265047"
                           y3="4.23554"
                           yFract="0.50184123"
                           z3="4.27262"
                           zFract="0.19228713"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.34675"
                           xFract="0.7519846"
                           y3="6.29677"
                           yFract="0.7460628"
                           z3="6.37902"
                           zFract="0.28708461"/>
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                           xFract="0.00649289"
                           y3="0.04366"
                           yFract="0.00517299"
                           z3="6.43102"
                           zFract="0.28942484"/>
                     <atom elementType="Zn"
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                           xFract="0.75150474"
                           y3="0.00594"
                           yFract="0.00070379"
                           z3="4.23548"
                           zFract="0.19061566"/>
                     <atom elementType="Zn"
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                           xFract="0.74972867"
                           y3="4.26302"
                           yFract="0.50509716"
                           z3="8.57762"
                           zFract="0.3860315"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.3135"
                           xFract="0.74804502"
                           y3="-0.1018"
                           yFract="-0.01206161"
                           z3="8.53933"
                           zFract="0.38430828"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00220972"
                           y3="2.13031"
                           yFract="0.2524064"
                           z3="6.27157"
                           zFract="0.28224887"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25342536"
                           y3="-0.01662"
                           yFract="-0.00196919"
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                           zFract="0.28178713"/>
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                           x3="0.0000"
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                     <bond atomRefs2="a18 a62" order="S"/>
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                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
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                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
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                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33282"
                           xFract="0.75033412"
                           y3="2.07843"
                           yFract="0.24625948"
                           z3="10.01384"
                           zFract="0.45066787"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22359"
                           xFract="0.50042536"
                           y3="4.19032"
                           yFract="0.49648341"
                           z3="6.4322"
                           zFract="0.28947795"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20993"
                           xFract="0.49880687"
                           y3="6.34424"
                           yFract="0.7516872"
                           z3="4.31296"
                           zFract="0.19410261"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.15153"
                           xFract="0.49188744"
                           y3="2.08694"
                           yFract="0.24726777"
                           z3="8.59366"
                           zFract="0.38675338"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20428"
                           xFract="0.49813744"
                           y3="2.13539"
                           yFract="0.25300829"
                           z3="4.23236"
                           zFract="0.19047525"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10504"
                           xFract="0.24941232"
                           y3="2.08045"
                           yFract="0.24649882"
                           z3="6.38811"
                           zFract="0.2874937"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00003"
                           xFract="-0.00000355"
                           y3="4.17305"
                           yFract="0.4944372"
                           z3="6.44294"
                           zFract="0.2899613"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18225"
                           xFract="0.49552725"
                           y3="6.31561"
                           yFract="0.74829502"
                           z3="8.52842"
                           zFract="0.38381728"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12019"
                           xFract="0.25120735"
                           y3="-0.02503"
                           yFract="-0.00296564"
                           z3="4.21593"
                           zFract="0.18973582"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09106"
                           xFract="0.24775592"
                           y3="6.33211"
                           yFract="0.75025"
                           z3="6.38276"
                           zFract="0.28725293"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35471"
                           xFract="0.75292773"
                           y3="2.12246"
                           yFract="0.2514763"
                           z3="6.27205"
                           zFract="0.28227048"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19026"
                           xFract="0.4964763"
                           y3="0.04629"
                           yFract="0.0054846"
                           z3="6.44056"
                           zFract="0.28985419"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02727"
                           xFract="0.00323104"
                           y3="6.31999"
                           yFract="0.74881398"
                           z3="8.5353"
                           zFract="0.38412691"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10589"
                           xFract="0.24951303"
                           y3="4.15601"
                           yFract="0.49241825"
                           z3="8.44801"
                           zFract="0.38019847"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01708"
                           xFract="0.0020237"
                           y3="2.14203"
                           yFract="0.25379502"
                           z3="4.22707"
                           zFract="0.19023717"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.12934"
                           xFract="0.01532464"
                           y3="2.05094"
                           yFract="0.24300237"
                           z3="8.65983"
                           zFract="0.38973132"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11953"
                           xFract="0.25112915"
                           y3="4.23291"
                           yFract="0.50152962"
                           z3="4.2539"
                           zFract="0.19144464"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02093"
                           xFract="0.00247986"
                           y3="6.30714"
                           yFract="0.74729147"
                           z3="4.24456"
                           zFract="0.1910243"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.08412"
                           xFract="0.24693365"
                           y3="-0.03901"
                           yFract="-0.00462204"
                           z3="8.65315"
                           zFract="0.38943069"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35536"
                           xFract="0.75300474"
                           y3="4.23541"
                           yFract="0.50182583"
                           z3="4.27682"
                           zFract="0.19247615"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35018"
                           xFract="0.752391"
                           y3="6.2903"
                           yFract="0.74529621"
                           z3="6.39725"
                           zFract="0.28790504"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04956"
                           xFract="0.00587204"
                           y3="0.03709"
                           yFract="0.00439455"
                           z3="6.43683"
                           zFract="0.28968632"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34101"
                           xFract="0.7513045"
                           y3="0.00371"
                           yFract="0.00043957"
                           z3="4.24113"
                           zFract="0.19086994"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3249"
                           xFract="0.74939573"
                           y3="4.2497"
                           yFract="0.50351896"
                           z3="8.59847"
                           zFract="0.38696985"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31567"
                           xFract="0.74830213"
                           y3="-0.09792"
                           yFract="-0.0116019"
                           z3="8.55845"
                           zFract="0.38516877"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02137"
                           xFract="-0.00253199"
                           y3="2.12672"
                           yFract="0.25198104"
                           z3="6.27788"
                           zFract="0.28253285"/>
                     <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="2.13923"
                           xFract="0.25346327"
                           y3="-0.02301"
                           yFract="-0.0027263"
                           z3="6.27267"
                           zFract="0.28229838"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04588"
                           xFract="0.00543602"
                           y3="0.00299"
                           yFract="0.00035427"
                           z3="4.25572"
                           zFract="0.19152655"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00866232"
                           y3="0.01363"
                           yFract="0.00161493"
                           z3="8.64134"
                           zFract="0.38889919"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25339929"
                           y3="2.16297"
                           yFract="0.25627607"
                           z3="4.26249"
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                           xFract="0.25913744"
                           y3="2.04679"
                           yFract="0.24251066"
                           z3="8.48682"
                           zFract="0.38194509"/>
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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="0.50497749"
                           y3="2.12578"
                           yFract="0.25186967"
                           z3="6.42761"
                           zFract="0.28927138"/>
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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="0.7468128"
                           y3="0.07399"
                           yFract="0.00876659"
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                           zFract="0.29084698"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49502844"
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                           yFract="-0.00273341"
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                           xFract="0.50626066"
                           y3="0.01065"
                           yFract="0.00126185"
                           z3="8.57842"
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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="6.31454"
                           xFract="0.74816825"
                           y3="2.0858"
                           yFract="0.2471327"
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                           x3="6.21951"
                           xFract="0.73690877"
                           y3="2.1760"
                           yFract="0.25781991"
                           z3="9.04962"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00041351"
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                           yFract="0.74587678"
                           z3="6.50094"
                           zFract="0.29257156"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.41">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.31474"
                           yFract="0.74819194"
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                           y3="0.04655"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.50192536"
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                     <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>
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                           id="a1"
                           x3="6.31429"
                           xFract="0.74813863"
                           y3="2.08059"
                           yFract="0.2465154"
                           z3="10.04419"
                           zFract="0.45203375"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22571"
                           xFract="0.50067654"
                           y3="4.18751"
                           yFract="0.49615047"
                           z3="6.43897"
                           zFract="0.28978263"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21109"
                           xFract="0.49894431"
                           y3="6.34279"
                           yFract="0.7515154"
                           z3="4.32014"
                           zFract="0.19442574"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.15653"
                           xFract="0.49247986"
                           y3="2.08375"
                           yFract="0.24688981"
                           z3="8.61083"
                           zFract="0.3875261"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20334"
                           xFract="0.49802607"
                           y3="2.13741"
                           yFract="0.25324763"
                           z3="4.23835"
                           zFract="0.19074482"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10769"
                           xFract="0.2497263"
                           y3="2.07911"
                           yFract="0.24634005"
                           z3="6.39251"
                           zFract="0.28769172"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00413"
                           xFract="-0.00048934"
                           y3="4.17394"
                           yFract="0.49454265"
                           z3="6.44836"
                           zFract="0.29020522"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18616"
                           xFract="0.49599052"
                           y3="6.31403"
                           yFract="0.74810782"
                           z3="8.53376"
                           zFract="0.38405761"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12135"
                           xFract="0.25134479"
                           y3="-0.02413"
                           yFract="-0.002859"
                           z3="4.22148"
                           zFract="0.1899856"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09027"
                           xFract="0.24766232"
                           y3="6.32668"
                           yFract="0.74960664"
                           z3="6.39371"
                           zFract="0.28774572"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34874"
                           xFract="0.75222038"
                           y3="2.12013"
                           yFract="0.25120024"
                           z3="6.27353"
                           zFract="0.28233708"/>
                     <atom elementType="Mg"
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                           x3="4.19138"
                           xFract="0.496609"
                           y3="0.04522"
                           yFract="0.00535782"
                           z3="6.44615"
                           zFract="0.29010576"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.02541"
                           xFract="0.00301066"
                           y3="6.32064"
                           yFract="0.748891"
                           z3="8.54612"
                           zFract="0.38461386"/>
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                           x3="2.10645"
                           xFract="0.24957938"
                           y3="4.15186"
                           yFract="0.49192654"
                           z3="8.45323"
                           zFract="0.38043339"/>
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                           x3="0.0206"
                           xFract="0.00244076"
                           y3="2.1425"
                           yFract="0.25385071"
                           z3="4.23349"
                           zFract="0.1905261"/>
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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="0.12303"
                           xFract="0.01457701"
                           y3="2.05391"
                           yFract="0.24335427"
                           z3="8.66882"
                           zFract="0.39013591"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11976"
                           xFract="0.2511564"
                           y3="4.22896"
                           yFract="0.50106161"
                           z3="4.25382"
                           zFract="0.19144104"/>
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                           x3="0.01671"
                           xFract="0.00197986"
                           y3="6.30441"
                           yFract="0.74696801"
                           z3="4.25252"
                           zFract="0.19138254"/>
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                           id="a28"
                           x3="2.08764"
                           xFract="0.24735071"
                           y3="-0.03532"
                           yFract="-0.00418483"
                           z3="8.65704"
                           zFract="0.38960576"/>
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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="a30"
                           x3="6.35716"
                           xFract="0.75321801"
                           y3="4.23802"
                           yFract="0.50213507"
                           z3="4.28004"
                           zFract="0.19262106"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75253673"
                           y3="6.28779"
                           yFract="0.74499882"
                           z3="6.40875"
                           zFract="0.28842259"/>
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                           xFract="0.00551303"
                           y3="0.03127"
                           yFract="0.00370498"
                           z3="6.44181"
                           zFract="0.28991044"/>
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                           xFract="0.75116114"
                           y3="0.00087"
                           yFract="0.00010308"
                           z3="4.24475"
                           zFract="0.19103285"/>
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                           xFract="0.74928081"
                           y3="4.24638"
                           yFract="0.50312559"
                           z3="8.60801"
                           zFract="0.38739919"/>
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           zFract="0.38541764"/>
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.30442"
                           xFract="0.74696919"
                           y3="2.0816"
                           yFract="0.24663507"
                           z3="10.06329"
                           zFract="0.45289334"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22725"
                           xFract="0.500859"
                           y3="4.18643"
                           yFract="0.49602251"
                           z3="6.44225"
                           zFract="0.28993024"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2107"
                           xFract="0.4988981"
                           y3="6.3420"
                           yFract="0.7514218"
                           z3="4.32382"
                           zFract="0.19459136"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.15828"
                           xFract="0.4926872"
                           y3="2.0823"
                           yFract="0.24671801"
                           z3="8.62029"
                           zFract="0.38795185"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20288"
                           xFract="0.49797156"
                           y3="2.13832"
                           yFract="0.25335545"
                           z3="4.24203"
                           zFract="0.19091044"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10988"
                           xFract="0.24998578"
                           y3="2.07803"
                           yFract="0.24621209"
                           z3="6.39451"
                           zFract="0.28778173"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00673"
                           xFract="-0.00079739"
                           y3="4.17449"
                           yFract="0.49460782"
                           z3="6.45093"
                           zFract="0.29032088"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18844"
                           xFract="0.49626066"
                           y3="6.31337"
                           yFract="0.74802962"
                           z3="8.53646"
                           zFract="0.38417912"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12195"
                           xFract="0.25141588"
                           y3="-0.02314"
                           yFract="-0.00274171"
                           z3="4.22382"
                           zFract="0.19009091"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09014"
                           xFract="0.24764692"
                           y3="6.32353"
                           yFract="0.74923341"
                           z3="6.40084"
                           zFract="0.28806661"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34456"
                           xFract="0.75172512"
                           y3="2.11891"
                           yFract="0.25105569"
                           z3="6.27436"
                           zFract="0.28237444"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19206"
                           xFract="0.49668957"
                           y3="0.04398"
                           yFract="0.0052109"
                           z3="6.44835"
                           zFract="0.29020477"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02381"
                           xFract="0.00282109"
                           y3="6.32082"
                           yFract="0.74891232"
                           z3="8.55197"
                           zFract="0.38487714"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10697"
                           xFract="0.249641"
                           y3="4.14967"
                           yFract="0.49166706"
                           z3="8.45587"
                           zFract="0.38055221"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.02241"
                           xFract="0.00265521"
                           y3="2.1427"
                           yFract="0.25387441"
                           z3="4.23715"
                           zFract="0.19069082"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.12005"
                           xFract="0.01422393"
                           y3="2.05522"
                           yFract="0.24350948"
                           z3="8.67426"
                           zFract="0.39038074"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12007"
                           xFract="0.25119313"
                           y3="4.22707"
                           yFract="0.50083768"
                           z3="4.25334"
                           zFract="0.19141944"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01435"
                           xFract="0.00170024"
                           y3="6.30268"
                           yFract="0.74676303"
                           z3="4.25641"
                           zFract="0.19155761"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.08974"
                           xFract="0.24759953"
                           y3="-0.03347"
                           yFract="-0.00396564"
                           z3="8.6599"
                           zFract="0.38973447"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35811"
                           xFract="0.75333057"
                           y3="4.23968"
                           yFract="0.50233175"
                           z3="4.2819"
                           zFract="0.19270477"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35192"
                           xFract="0.75259716"
                           y3="6.28661"
                           yFract="0.744859"
                           z3="6.4149"
                           zFract="0.28869937"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04506"
                           xFract="0.00533886"
                           y3="0.02807"
                           yFract="0.00332583"
                           z3="6.44471"
                           zFract="0.29004095"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33919"
                           xFract="0.75108886"
                           y3="-0.0007"
                           yFract="-0.00008294"
                           z3="4.24661"
                           zFract="0.19111656"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32361"
                           xFract="0.74924289"
                           y3="4.2453"
                           yFract="0.50299763"
                           z3="8.61281"
                           zFract="0.38761521"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31727"
                           xFract="0.74849171"
                           y3="-0.09989"
                           yFract="-0.01183531"
                           z3="8.56618"
                           zFract="0.38551665"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.01988"
                           xFract="-0.00235545"
                           y3="2.12664"
                           yFract="0.25197156"
                           z3="6.28517"
                           zFract="0.28286094"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13601"
                           xFract="0.25308175"
                           y3="-0.02619"
                           yFract="-0.00310308"
                           z3="6.28172"
                           zFract="0.28270567"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04513"
                           xFract="0.00534716"
                           y3="0.01436"
                           yFract="0.00170142"
                           z3="4.25696"
                           zFract="0.19158236"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.06375"
                           xFract="-0.00755332"
                           y3="0.01563"
                           yFract="0.0018519"
                           z3="8.64687"
                           zFract="0.38914806"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13854"
                           xFract="0.25338152"
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                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.29881"
                           xFract="0.7463045"
                           y3="2.08275"
                           yFract="0.24677133"
                           z3="10.06564"
                           zFract="0.4529991"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22813"
                           xFract="0.50096327"
                           y3="4.18609"
                           yFract="0.49598223"
                           z3="6.4435"
                           zFract="0.2899865"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20994"
                           xFract="0.49880806"
                           y3="6.34147"
                           yFract="0.751359"
                           z3="4.32506"
                           zFract="0.19464716"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.15711"
                           xFract="0.49254858"
                           y3="2.08208"
                           yFract="0.24669194"
                           z3="8.62521"
                           zFract="0.38817327"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20284"
                           xFract="0.49796682"
                           y3="2.13837"
                           yFract="0.25336137"
                           z3="4.24404"
                           zFract="0.1910009"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11151"
                           xFract="0.25017891"
                           y3="2.07709"
                           yFract="0.24610071"
                           z3="6.39538"
                           zFract="0.28782088"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0079"
                           xFract="-0.00093602"
                           y3="4.1743"
                           yFract="0.49458531"
                           z3="6.45201"
                           zFract="0.29036949"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18927"
                           xFract="0.496359"
                           y3="6.31324"
                           yFract="0.74801422"
                           z3="8.5377"
                           zFract="0.38423492"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12208"
                           xFract="0.25143128"
                           y3="-0.02236"
                           yFract="-0.00264929"
                           z3="4.2241"
                           zFract="0.19010351"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09044"
                           xFract="0.24768246"
                           y3="6.32205"
                           yFract="0.74905806"
                           z3="6.40504"
                           zFract="0.28825563"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34211"
                           xFract="0.75143483"
                           y3="2.11846"
                           yFract="0.25100237"
                           z3="6.27458"
                           zFract="0.28238434"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19205"
                           xFract="0.49668839"
                           y3="0.04275"
                           yFract="0.00506517"
                           z3="6.44836"
                           zFract="0.29020522"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0230"
                           xFract="0.00272512"
                           y3="6.32058"
                           yFract="0.74888389"
                           z3="8.55494"
                           zFract="0.3850108"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10752"
                           xFract="0.24970616"
                           y3="4.14865"
                           yFract="0.49154621"
                           z3="8.45725"
                           zFract="0.38061431"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.02279"
                           xFract="0.00270024"
                           y3="2.14259"
                           yFract="0.25386137"
                           z3="4.23903"
                           zFract="0.19077543"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.11913"
                           xFract="0.01411493"
                           y3="2.05564"
                           yFract="0.24355924"
                           z3="8.67769"
                           zFract="0.3905351"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12048"
                           xFract="0.25124171"
                           y3="4.22672"
                           yFract="0.50079621"
                           z3="4.25306"
                           zFract="0.19140684"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01358"
                           xFract="0.001609"
                           y3="6.30185"
                           yFract="0.74666469"
                           z3="4.25763"
                           zFract="0.19161251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09116"
                           xFract="0.24776777"
                           y3="-0.03309"
                           yFract="-0.00392062"
                           z3="8.66232"
                           zFract="0.38984338"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35848"
                           xFract="0.75337441"
                           y3="4.24027"
                           yFract="0.50240166"
                           z3="4.28292"
                           zFract="0.19275068"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35208"
                           xFract="0.75261611"
                           y3="6.28612"
                           yFract="0.74480095"
                           z3="6.41739"
                           zFract="0.28881143"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04494"
                           xFract="0.00532464"
                           y3="0.02714"
                           yFract="0.00321564"
                           z3="6.44629"
                           zFract="0.29011206"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33919"
                           xFract="0.75108886"
                           y3="-0.00133"
                           yFract="-0.00015758"
                           z3="4.24712"
                           zFract="0.19113951"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32391"
                           xFract="0.74927844"
                           y3="4.2453"
                           yFract="0.50299763"
                           z3="8.6150"
                           zFract="0.38771377"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31784"
                           xFract="0.74855924"
                           y3="-0.10049"
                           yFract="-0.0119064"
                           z3="8.56679"
                           zFract="0.3855441"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01953"
                           xFract="-0.00231398"
                           y3="2.12685"
                           yFract="0.25199645"
                           z3="6.28705"
                           zFract="0.28294554"/>
                     <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="2.1355"
                           xFract="0.25302133"
                           y3="-0.02646"
                           yFract="-0.00313507"
                           z3="6.28272"
                           zFract="0.28275068"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04391"
                           xFract="0.00520261"
                           y3="0.01515"
                           yFract="0.00179502"
                           z3="4.25697"
                           zFract="0.19158281"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.06248"
                           xFract="-0.00740284"
                           y3="0.01695"
                           yFract="0.00200829"
                           z3="8.64761"
                           zFract="0.38918137"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.13785"
                           xFract="0.25329976"
                           y3="2.15863"
                           yFract="0.25576185"
                           z3="4.25991"
                           zFract="0.19171512"/>
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                           x3="2.18487"
                           xFract="0.25887085"
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                           yFract="0.24222038"
                           z3="8.49635"
                           zFract="0.38237399"/>
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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="0.50457464"
                           y3="2.11913"
                           yFract="0.25108175"
                           z3="6.4196"
                           zFract="0.28891089"/>
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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="0.74701659"
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                           yFract="0.00861848"
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                           zFract="0.29181683"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49615403"
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                           xFract="0.5053827"
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                           yFract="0.0026481"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74755687"
                           y3="2.0853"
                           yFract="0.24707346"
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                           xFract="0.73767891"
                           y3="2.1633"
                           yFract="0.25631517"
                           z3="9.08951"
                           zFract="0.40906886"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00009479"
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                           yFract="0.74610545"
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                           zFract="0.29358416"/>
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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="2.10956"
                           xFract="0.24994787"
                           y3="4.20197"
                           yFract="0.49786374"
                           z3="6.40051"
                           zFract="0.28805176"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00581754"
                           y3="4.12574"
                           yFract="0.48883175"
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                           x3="2.1100"
                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.46">
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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="0.74417536"
                           y3="2.08566"
                           yFract="0.24711611"
                           z3="10.08469"
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                           yFract="0.7500"
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                           y3="4.18461"
                           yFract="0.49580687"
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                           zFract="0.29020432"/>
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                           xFract="0.49860545"
                           y3="6.33989"
                           yFract="0.7511718"
                           z3="4.33018"
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                           xFract="0.7500"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49245142"
                           y3="2.08055"
                           yFract="0.24651066"
                           z3="8.6416"
                           zFract="0.38891089"/>
                     <atom elementType="Ni"
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                           x3="4.20241"
                           xFract="0.49791588"
                           y3="2.13918"
                           yFract="0.25345735"
                           z3="4.25059"
                           zFract="0.19129568"/>
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                           xFract="0.25073697"
                           y3="2.07451"
                           yFract="0.24579502"
                           z3="6.39852"
                           zFract="0.2879622"/>
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                           xFract="-0.00142773"
                           y3="4.17436"
                           yFract="0.49459242"
                           z3="6.45597"
                           zFract="0.2905477"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.19257"
                           xFract="0.49675"
                           y3="6.3125"
                           yFract="0.74792654"
                           z3="8.54208"
                           zFract="0.38443204"/>
                     <atom elementType="Mg"
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                           y3="-0.02016"
                           yFract="-0.00238863"
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                           zFract="0.19020792"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24773815"
                           y3="6.31687"
                           yFract="0.74844431"
                           z3="6.41828"
                           zFract="0.28885149"/>
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                           x3="6.33437"
                           xFract="0.75051777"
                           y3="2.1167"
                           yFract="0.25079384"
                           z3="6.27564"
                           zFract="0.28243204"/>
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                           xFract="0.49674763"
                           y3="0.03952"
                           yFract="0.00468246"
                           z3="6.45007"
                           zFract="0.29028218"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.32028"
                           yFract="0.74884834"
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                           zFract="0.38546085"/>
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                           xFract="0.24987322"
                           y3="4.14509"
                           yFract="0.49112441"
                           z3="8.46183"
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                           yFract="0.25385545"
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                           zFract="0.19105806"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.013641"
                           y3="2.05741"
                           yFract="0.24376896"
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                           zFract="0.391009"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           y3="4.22463"
                           yFract="0.50054858"
                           z3="4.25217"
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                           xFract="0.00122749"
                           y3="6.29898"
                           yFract="0.74632464"
                           z3="4.26286"
                           zFract="0.19184788"/>
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                           x3="2.09541"
                           xFract="0.24827133"
                           y3="-0.03097"
                           yFract="-0.00366943"
                           z3="8.66901"
                           zFract="0.39014446"/>
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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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                           xFract="0.75354265"
                           y3="4.24264"
                           yFract="0.50268246"
                           z3="4.28625"
                           zFract="0.19290054"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           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"
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                           y3="6.28432"
                           yFract="0.74458768"
                           z3="6.42673"
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                           xFract="0.00516469"
                           y3="0.02297"
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                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a74" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.24763"
                           xFract="0.74024052"
                           y3="2.08985"
                           yFract="0.24761256"
                           z3="10.12629"
                           zFract="0.45572862"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23247"
                           xFract="0.50147749"
                           y3="4.17972"
                           yFract="0.49522749"
                           z3="6.45644"
                           zFract="0.29056886"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21053"
                           xFract="0.49887796"
                           y3="6.33491"
                           yFract="0.75058175"
                           z3="4.33479"
                           zFract="0.19508506"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.14529"
                           xFract="0.4911481"
                           y3="2.07995"
                           yFract="0.24643957"
                           z3="8.67814"
                           zFract="0.39055536"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20382"
                           xFract="0.49808294"
                           y3="2.13748"
                           yFract="0.25325592"
                           z3="4.26162"
                           zFract="0.19179208"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12272"
                           xFract="0.25150711"
                           y3="2.06967"
                           yFract="0.24522156"
                           z3="6.40675"
                           zFract="0.28833258"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01339"
                           xFract="-0.00158649"
                           y3="4.1694"
                           yFract="0.49400474"
                           z3="6.46386"
                           zFract="0.29090279"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19425"
                           xFract="0.49694905"
                           y3="6.31181"
                           yFract="0.74784479"
                           z3="8.55134"
                           zFract="0.38484878"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12276"
                           xFract="0.25151185"
                           y3="-0.01816"
                           yFract="-0.00215166"
                           z3="4.22806"
                           zFract="0.19028173"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09224"
                           xFract="0.24789573"
                           y3="6.31099"
                           yFract="0.74774763"
                           z3="6.4371"
                           zFract="0.28969847"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32507"
                           xFract="0.74941588"
                           y3="2.11458"
                           yFract="0.25054265"
                           z3="6.27472"
                           zFract="0.28239064"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18949"
                           xFract="0.49638507"
                           y3="0.03398"
                           yFract="0.00402607"
                           z3="6.44904"
                           zFract="0.29023582"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02058"
                           xFract="0.00243839"
                           y3="6.31806"
                           yFract="0.74858531"
                           z3="8.58287"
                           zFract="0.38626778"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11221"
                           xFract="0.25026185"
                           y3="4.13818"
                           yFract="0.49030569"
                           z3="8.47336"
                           zFract="0.38133933"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.02337"
                           xFract="0.00276896"
                           y3="2.14089"
                           yFract="0.25365995"
                           z3="4.25566"
                           zFract="0.19152385"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.11014"
                           xFract="0.01304976"
                           y3="2.06025"
                           yFract="0.24410545"
                           z3="8.71096"
                           zFract="0.3920324"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12422"
                           xFract="0.25168483"
                           y3="4.22415"
                           yFract="0.50049171"
                           z3="4.25496"
                           zFract="0.19149235"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01016"
                           xFract="0.00120379"
                           y3="6.29701"
                           yFract="0.74609123"
                           z3="4.26791"
                           zFract="0.19207516"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10561"
                           xFract="0.24947986"
                           y3="-0.03127"
                           yFract="-0.00370498"
                           z3="8.68603"
                           zFract="0.39091044"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36093"
                           xFract="0.75366469"
                           y3="4.24169"
                           yFract="0.50256991"
                           z3="4.29181"
                           zFract="0.19315077"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35464"
                           xFract="0.75291943"
                           y3="6.28111"
                           yFract="0.74420735"
                           z3="6.43731"
                           zFract="0.28970792"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04671"
                           xFract="0.00553436"
                           y3="0.02396"
                           yFract="0.00283886"
                           z3="6.46052"
                           zFract="0.29075248"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3416"
                           xFract="0.75137441"
                           y3="-0.00684"
                           yFract="-0.00081043"
                           z3="4.24955"
                           zFract="0.19124887"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32812"
                           xFract="0.74977725"
                           y3="4.23886"
                           yFract="0.5022346"
                           z3="8.63838"
                           zFract="0.38876598"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32344"
                           xFract="0.74922275"
                           y3="-0.09921"
                           yFract="-0.01175474"
                           z3="8.57739"
                           zFract="0.38602115"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.02025"
                           xFract="-0.00239929"
                           y3="2.12742"
                           yFract="0.25206398"
                           z3="6.30576"
                           zFract="0.28378758"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13391"
                           xFract="0.25283294"
                           y3="-0.03171"
                           yFract="-0.00375711"
                           z3="6.28983"
                           zFract="0.28307066"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.03295"
                           xFract="0.00390403"
                           y3="0.01707"
                           yFract="0.00202251"
                           z3="4.25848"
                           zFract="0.19165077"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00588744"
                           y3="0.02691"
                           yFract="0.00318839"
                           z3="8.6571"
                           zFract="0.38960846"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.13243"
                           xFract="0.25265758"
                           y3="2.14705"
                           yFract="0.25438981"
                           z3="4.2611"
                           zFract="0.19176868"/>
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                           x3="2.20131"
                           xFract="0.26081872"
                           y3="2.03982"
                           yFract="0.24168483"
                           z3="8.50871"
                           zFract="0.38293024"/>
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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="4.24903"
                           xFract="0.50343957"
                           y3="2.11096"
                           yFract="0.25011374"
                           z3="6.38978"
                           zFract="0.28756886"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.23404"
                           xFract="0.73863033"
                           y3="2.09157"
                           yFract="0.24781635"
                           z3="10.14332"
                           zFract="0.45649505"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23309"
                           xFract="0.50155095"
                           y3="4.17772"
                           yFract="0.49499052"
                           z3="6.45976"
                           zFract="0.29071827"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21147"
                           xFract="0.49898934"
                           y3="6.33287"
                           yFract="0.75034005"
                           z3="4.33667"
                           zFract="0.19516967"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.14078"
                           xFract="0.49061374"
                           y3="2.07971"
                           yFract="0.24641114"
                           z3="8.6931"
                           zFract="0.39122862"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2044"
                           xFract="0.49815166"
                           y3="2.13679"
                           yFract="0.25317417"
                           z3="4.26613"
                           zFract="0.19199505"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12538"
                           xFract="0.25182227"
                           y3="2.06769"
                           yFract="0.24498697"
                           z3="6.41012"
                           zFract="0.28848425"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01394"
                           xFract="-0.00165166"
                           y3="4.16737"
                           yFract="0.49376422"
                           z3="6.46709"
                           zFract="0.29104815"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19495"
                           xFract="0.49703199"
                           y3="6.31153"
                           yFract="0.74781161"
                           z3="8.55513"
                           zFract="0.38501935"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12275"
                           xFract="0.25151066"
                           y3="-0.01734"
                           yFract="-0.0020545"
                           z3="4.22872"
                           zFract="0.19031143"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09278"
                           xFract="0.24795972"
                           y3="6.30859"
                           yFract="0.74746327"
                           z3="6.4448"
                           zFract="0.290045"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32127"
                           xFract="0.74896564"
                           y3="2.11371"
                           yFract="0.25043957"
                           z3="6.27434"
                           zFract="0.28237354"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18823"
                           xFract="0.49623578"
                           y3="0.03171"
                           yFract="0.00375711"
                           z3="6.44862"
                           zFract="0.29021692"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02071"
                           xFract="0.00245379"
                           y3="6.31715"
                           yFract="0.74847749"
                           z3="8.5902"
                           zFract="0.38659766"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11355"
                           xFract="0.25042062"
                           y3="4.13535"
                           yFract="0.48997038"
                           z3="8.47808"
                           zFract="0.38155176"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.02275"
                           xFract="0.0026955"
                           y3="2.14022"
                           yFract="0.25358057"
                           z3="4.2599"
                           zFract="0.19171467"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.1081"
                           xFract="0.01280806"
                           y3="2.06141"
                           yFract="0.24424289"
                           z3="8.72026"
                           zFract="0.39245095"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12535"
                           xFract="0.25181872"
                           y3="4.22396"
                           yFract="0.50046919"
                           z3="4.25611"
                           zFract="0.1915441"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01008"
                           xFract="0.00119431"
                           y3="6.29621"
                           yFract="0.74599645"
                           z3="4.26998"
                           zFract="0.19216832"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10978"
                           xFract="0.24997393"
                           y3="-0.03138"
                           yFract="-0.00371801"
                           z3="8.69299"
                           zFract="0.39122367"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36135"
                           xFract="0.75371445"
                           y3="4.2413"
                           yFract="0.5025237"
                           z3="4.29409"
                           zFract="0.19325338"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35541"
                           xFract="0.75301066"
                           y3="6.2798"
                           yFract="0.74405213"
                           z3="6.44164"
                           zFract="0.28990279"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04799"
                           xFract="0.00568602"
                           y3="0.02436"
                           yFract="0.00288626"
                           z3="6.46424"
                           zFract="0.29091989"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34278"
                           xFract="0.75151422"
                           y3="-0.00813"
                           yFract="-0.00096327"
                           z3="4.24958"
                           zFract="0.19125023"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32972"
                           xFract="0.74996682"
                           y3="4.23656"
                           yFract="0.50196209"
                           z3="8.64478"
                           zFract="0.38905401"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3251"
                           xFract="0.74941943"
                           y3="-0.09791"
                           yFract="-0.01160071"
                           z3="8.58057"
                           zFract="0.38616427"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02104"
                           xFract="-0.00249289"
                           y3="2.12746"
                           yFract="0.25206872"
                           z3="6.31114"
                           zFract="0.2840297"/>
                     <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="2.13405"
                           xFract="0.25284953"
                           y3="-0.03336"
                           yFract="-0.00395261"
                           z3="6.29101"
                           zFract="0.28312376"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0296"
                           xFract="0.00350711"
                           y3="0.01605"
                           yFract="0.00190166"
                           z3="4.2590"
                           zFract="0.19167417"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04644"
                           xFract="-0.00550237"
                           y3="0.02962"
                           yFract="0.00350948"
                           z3="8.65989"
                           zFract="0.38973402"/>
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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="0.25246919"
                           y3="2.14377"
                           yFract="0.25400118"
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                           zFract="0.19180198"/>
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                           xFract="0.26152844"
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                           yFract="0.24153791"
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                           zFract="0.38307696"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.24987796"
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                           zFract="0.28713366"/>
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                           xFract="0.7500"
                           y3="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.51">
                  <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="0.73806754"
                           y3="2.09211"
                           yFract="0.24788033"
                           z3="10.14739"
                           zFract="0.45667822"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.23311"
                           xFract="0.50155332"
                           y3="4.17721"
                           yFract="0.49493009"
                           z3="6.4610"
                           zFract="0.29077408"/>
                     <atom elementType="Ni"
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                           x3="4.21199"
                           xFract="0.49905095"
                           y3="6.33206"
                           yFract="0.75024408"
                           z3="4.33708"
                           zFract="0.19518812"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.13952"
                           xFract="0.49046445"
                           y3="2.07949"
                           yFract="0.24638507"
                           z3="8.69804"
                           zFract="0.39145095"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20495"
                           xFract="0.49821682"
                           y3="2.13626"
                           yFract="0.25311137"
                           z3="4.26754"
                           zFract="0.19205851"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12569"
                           xFract="0.251859"
                           y3="2.06715"
                           yFract="0.24492299"
                           z3="6.41175"
                           zFract="0.28855761"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01385"
                           xFract="-0.001641"
                           y3="4.16668"
                           yFract="0.49368246"
                           z3="6.46833"
                           zFract="0.29110396"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19518"
                           xFract="0.49705924"
                           y3="6.31154"
                           yFract="0.7478128"
                           z3="8.55656"
                           zFract="0.38508371"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12275"
                           xFract="0.25151066"
                           y3="-0.01748"
                           yFract="-0.00207109"
                           z3="4.22886"
                           zFract="0.19031773"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.0928"
                           xFract="0.24796209"
                           y3="6.30797"
                           yFract="0.74738981"
                           z3="6.44682"
                           zFract="0.29013591"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32058"
                           xFract="0.74888389"
                           y3="2.11344"
                           yFract="0.25040758"
                           z3="6.27427"
                           zFract="0.28237039"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18786"
                           xFract="0.49619194"
                           y3="0.03079"
                           yFract="0.0036481"
                           z3="6.44851"
                           zFract="0.29021197"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02095"
                           xFract="0.00248223"
                           y3="6.3169"
                           yFract="0.74844787"
                           z3="8.59259"
                           zFract="0.38670522"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11381"
                           xFract="0.25045142"
                           y3="4.13456"
                           yFract="0.48987678"
                           z3="8.47985"
                           zFract="0.38163141"/>
                     <atom elementType="Mg"
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                           x3="0.02241"
                           xFract="0.00265521"
                           y3="2.14009"
                           yFract="0.25356517"
                           z3="4.26116"
                           zFract="0.19177138"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="0.10751"
                           xFract="0.01273815"
                           y3="2.06177"
                           yFract="0.24428555"
                           z3="8.72356"
                           zFract="0.39259946"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="2.12566"
                           xFract="0.25185545"
                           y3="4.22391"
                           yFract="0.50046327"
                           z3="4.25678"
                           zFract="0.19157426"/>
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                           id="a27"
                           x3="0.01038"
                           xFract="0.00122986"
                           y3="6.2961"
                           yFract="0.74598341"
                           z3="4.27064"
                           zFract="0.19219802"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11101"
                           xFract="0.25011967"
                           y3="-0.03165"
                           yFract="-0.00375"
                           z3="8.69567"
                           zFract="0.39134428"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36147"
                           xFract="0.75372867"
                           y3="4.24102"
                           yFract="0.50249052"
                           z3="4.29482"
                           zFract="0.19328623"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7530545"
                           y3="6.27939"
                           yFract="0.74400355"
                           z3="6.44289"
                           zFract="0.28995905"/>
                     <atom elementType="Zn"
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                           x3="0.04858"
                           xFract="0.00575592"
                           y3="0.02475"
                           yFract="0.00293246"
                           z3="6.46563"
                           zFract="0.29098245"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34333"
                           xFract="0.75157938"
                           y3="-0.00878"
                           yFract="-0.00104028"
                           z3="4.24945"
                           zFract="0.19124437"/>
                     <atom elementType="Zn"
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                           x3="6.33054"
                           xFract="0.75006398"
                           y3="4.23568"
                           yFract="0.50185782"
                           z3="8.64698"
                           zFract="0.38915302"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74949171"
                           y3="-0.09705"
                           yFract="-0.01149882"
                           z3="8.58188"
                           zFract="0.38622322"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
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                     <bond atomRefs2="a23 a48" order="S"/>
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                     <bond atomRefs2="a25 a69" order="S"/>
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                     <bond atomRefs2="a30 a80" order="S"/>
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                     <bond atomRefs2="a32 a74" order="S"/>
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                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
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                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.18648"
                           xFract="0.73299526"
                           y3="2.09703"
                           yFract="0.24846327"
                           z3="10.1840"
                           zFract="0.45832583"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23325"
                           xFract="0.50156991"
                           y3="4.17265"
                           yFract="0.49438981"
                           z3="6.47212"
                           zFract="0.29127453"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21666"
                           xFract="0.49960427"
                           y3="6.32473"
                           yFract="0.74937559"
                           z3="4.34075"
                           zFract="0.19535329"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.12814"
                           xFract="0.48911611"
                           y3="2.07757"
                           yFract="0.24615758"
                           z3="8.7425"
                           zFract="0.39345185"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20995"
                           xFract="0.49880924"
                           y3="2.1315"
                           yFract="0.25254739"
                           z3="4.28024"
                           zFract="0.19263006"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12847"
                           xFract="0.25218839"
                           y3="2.06231"
                           yFract="0.24434953"
                           z3="6.42641"
                           zFract="0.28921737"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01299"
                           xFract="-0.0015391"
                           y3="4.16052"
                           yFract="0.49295261"
                           z3="6.47953"
                           zFract="0.29160801"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19733"
                           xFract="0.49731398"
                           y3="6.31159"
                           yFract="0.74781872"
                           z3="8.56947"
                           zFract="0.38566472"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12271"
                           xFract="0.25150592"
                           y3="-0.01872"
                           yFract="-0.00221801"
                           z3="4.23009"
                           zFract="0.19037309"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09303"
                           xFract="0.24798934"
                           y3="6.30242"
                           yFract="0.74673223"
                           z3="6.46498"
                           zFract="0.2909532"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31435"
                           xFract="0.74814573"
                           y3="2.11102"
                           yFract="0.25012085"
                           z3="6.27364"
                           zFract="0.28234203"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18452"
                           xFract="0.49579621"
                           y3="0.02249"
                           yFract="0.00266469"
                           z3="6.44754"
                           zFract="0.29016832"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02313"
                           xFract="0.00274052"
                           y3="6.31463"
                           yFract="0.74817891"
                           z3="8.61408"
                           zFract="0.38767237"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1161"
                           xFract="0.25072275"
                           y3="4.12746"
                           yFract="0.48903555"
                           z3="8.4958"
                           zFract="0.38234923"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01938"
                           xFract="0.00229621"
                           y3="2.13899"
                           yFract="0.25343483"
                           z3="4.27255"
                           zFract="0.19228398"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.10217"
                           xFract="0.01210545"
                           y3="2.06499"
                           yFract="0.24466706"
                           z3="8.75328"
                           zFract="0.39393699"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12845"
                           xFract="0.25218602"
                           y3="4.22345"
                           yFract="0.50040877"
                           z3="4.26279"
                           zFract="0.19184473"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01307"
                           xFract="0.00154858"
                           y3="6.29508"
                           yFract="0.74586256"
                           z3="4.27657"
                           zFract="0.1924649"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12203"
                           xFract="0.25142536"
                           y3="-0.03403"
                           yFract="-0.00403199"
                           z3="8.71981"
                           zFract="0.39243069"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36254"
                           xFract="0.75385545"
                           y3="4.23854"
                           yFract="0.50219668"
                           z3="4.30144"
                           zFract="0.19358416"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35913"
                           xFract="0.75345142"
                           y3="6.27568"
                           yFract="0.74356398"
                           z3="6.45416"
                           zFract="0.29046625"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.05392"
                           xFract="0.00638863"
                           y3="0.02824"
                           yFract="0.00334597"
                           z3="6.47817"
                           zFract="0.2915468"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3483"
                           xFract="0.75216825"
                           y3="-0.01467"
                           yFract="-0.00173815"
                           z3="4.24825"
                           zFract="0.19119037"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33787"
                           xFract="0.75093246"
                           y3="4.22771"
                           yFract="0.50091351"
                           z3="8.66682"
                           zFract="0.3900459"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33126"
                           xFract="0.75014929"
                           y3="-0.08933"
                           yFract="-0.01058412"
                           z3="8.5936"
                           zFract="0.38675068"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02388"
                           xFract="-0.00282938"
                           y3="2.12548"
                           yFract="0.25183412"
                           z3="6.32871"
                           zFract="0.28482043"/>
                     <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="2.13635"
                           xFract="0.25312204"
                           y3="-0.03876"
                           yFract="-0.00459242"
                           z3="6.29286"
                           zFract="0.28320702"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.01897"
                           xFract="0.00224763"
                           y3="0.00742"
                           yFract="0.00087915"
                           z3="4.26258"
                           zFract="0.19183528"/>
                     <atom elementType="O"
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                           xFract="-0.0041019"
                           y3="0.03878"
                           yFract="0.00459479"
                           z3="8.67177"
                           zFract="0.39026868"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25199171"
                           y3="2.13236"
                           yFract="0.25264929"
                           z3="4.26871"
                           zFract="0.19211116"/>
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                           xFract="0.26445972"
                           y3="2.03499"
                           yFract="0.24111256"
                           z3="8.52073"
                           zFract="0.3834712"/>
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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="0.50169431"
                           y3="2.10215"
                           yFract="0.24906991"
                           z3="6.33359"
                           zFract="0.28504005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74728555"
                           y3="0.06634"
                           yFract="0.00786019"
                           z3="6.51853"
                           zFract="0.29336319"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50137678"
                           y3="-0.05457"
                           yFract="-0.00646564"
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                           zFract="0.19329433"/>
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                           xFract="0.50196682"
                           y3="0.04919"
                           yFract="0.0058282"
                           z3="8.60141"
                           zFract="0.38710216"/>
                     <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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                           x3="6.31699"
                           xFract="0.74845853"
                           y3="2.09507"
                           yFract="0.24823104"
                           z3="4.25439"
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                           x3="6.19472"
                           xFract="0.73397156"
                           y3="2.11377"
                           yFract="0.25044668"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.19822"
                           xFract="0.73438626"
                           y3="2.09523"
                           yFract="0.24825"
                           z3="10.17501"
                           zFract="0.45792124"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23277"
                           xFract="0.50151303"
                           y3="4.17389"
                           yFract="0.49453673"
                           z3="6.4693"
                           zFract="0.29114761"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21561"
                           xFract="0.49947986"
                           y3="6.3265"
                           yFract="0.74958531"
                           z3="4.33958"
                           zFract="0.19530063"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.13321"
                           xFract="0.48971682"
                           y3="2.07748"
                           yFract="0.24614692"
                           z3="8.72996"
                           zFract="0.39288749"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20888"
                           xFract="0.49868246"
                           y3="2.13221"
                           yFract="0.25263152"
                           z3="4.27574"
                           zFract="0.19242754"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12663"
                           xFract="0.25197038"
                           y3="2.06396"
                           yFract="0.24454502"
                           z3="6.4232"
                           zFract="0.28907291"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01274"
                           xFract="-0.00150948"
                           y3="4.16239"
                           yFract="0.49317417"
                           z3="6.47697"
                           zFract="0.2914928"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.1971"
                           xFract="0.49728673"
                           y3="6.31176"
                           yFract="0.74783886"
                           z3="8.56636"
                           zFract="0.38552475"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12284"
                           xFract="0.25152133"
                           y3="-0.01939"
                           yFract="-0.00229739"
                           z3="4.22977"
                           zFract="0.19035869"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.0925"
                           xFract="0.24792654"
                           y3="6.30456"
                           yFract="0.74698578"
                           z3="6.45833"
                           zFract="0.29065392"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31734"
                           xFract="0.7485"
                           y3="2.11169"
                           yFract="0.25020024"
                           z3="6.27433"
                           zFract="0.28237309"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18586"
                           xFract="0.49595498"
                           y3="0.02486"
                           yFract="0.0029455"
                           z3="6.44826"
                           zFract="0.29020072"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02272"
                           xFract="0.00269194"
                           y3="6.31551"
                           yFract="0.74828318"
                           z3="8.60787"
                           zFract="0.38739289"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11493"
                           xFract="0.25058412"
                           y3="4.12977"
                           yFract="0.48930924"
                           z3="8.49188"
                           zFract="0.38217282"/>
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                           id="a21"
                           x3="0.02024"
                           xFract="0.0023981"
                           y3="2.13959"
                           yFract="0.25350592"
                           z3="4.26894"
                           zFract="0.19212151"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="0.10393"
                           xFract="0.01231398"
                           y3="2.06363"
                           yFract="0.24450592"
                           z3="8.74539"
                           zFract="0.39358191"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="2.12748"
                           xFract="0.25207109"
                           y3="4.22321"
                           yFract="0.50038033"
                           z3="4.26185"
                           zFract="0.19180243"/>
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                           x3="0.01308"
                           xFract="0.00154976"
                           y3="6.29574"
                           yFract="0.74594076"
                           z3="4.27495"
                           zFract="0.19239199"/>
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                           id="a28"
                           x3="2.11817"
                           xFract="0.25096801"
                           y3="-0.03355"
                           yFract="-0.00397512"
                           z3="8.71364"
                           zFract="0.39215302"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="6.36212"
                           xFract="0.75380569"
                           y3="4.23887"
                           yFract="0.50223578"
                           z3="4.29954"
                           zFract="0.19349865"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75336493"
                           y3="6.27688"
                           yFract="0.74370616"
                           z3="6.45081"
                           zFract="0.29031548"/>
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                           xFract="0.00624289"
                           y3="0.0277"
                           yFract="0.00328199"
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                           zFract="0.29141269"/>
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                           xFract="0.75202607"
                           y3="-0.01351"
                           yFract="-0.00160071"
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                           zFract="0.19120252"/>
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                           xFract="0.75074882"
                           y3="4.22971"
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                           z3="8.66134"
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                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.0000"
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                  <atomArray>
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                           x3="6.19013"
                           xFract="0.73342773"
                           y3="2.09483"
                           yFract="0.24820261"
                           z3="10.1851"
                           zFract="0.45837534"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.23147"
                           xFract="0.501359"
                           y3="4.17299"
                           yFract="0.49443009"
                           z3="6.47212"
                           zFract="0.29127453"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21718"
                           xFract="0.49966588"
                           y3="6.32439"
                           yFract="0.74933531"
                           z3="4.33979"
                           zFract="0.19531008"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.13691"
                           xFract="0.49015521"
                           y3="2.07528"
                           yFract="0.24588626"
                           z3="8.73733"
                           zFract="0.39321917"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21075"
                           xFract="0.49890403"
                           y3="2.12951"
                           yFract="0.25231161"
                           z3="4.2751"
                           zFract="0.19239874"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12393"
                           xFract="0.25165047"
                           y3="2.06403"
                           yFract="0.24455332"
                           z3="6.42841"
                           zFract="0.28930738"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01114"
                           xFract="-0.00131991"
                           y3="4.16177"
                           yFract="0.49310071"
                           z3="6.48064"
                           zFract="0.29165797"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19859"
                           xFract="0.49746327"
                           y3="6.3123"
                           yFract="0.74790284"
                           z3="8.57009"
                           zFract="0.38569262"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12319"
                           xFract="0.2515628"
                           y3="-0.02266"
                           yFract="-0.00268483"
                           z3="4.23007"
                           zFract="0.19037219"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09116"
                           xFract="0.24776777"
                           y3="6.30537"
                           yFract="0.74708175"
                           z3="6.45676"
                           zFract="0.29058326"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32002"
                           xFract="0.74881754"
                           y3="2.11124"
                           yFract="0.25014692"
                           z3="6.27579"
                           zFract="0.28243879"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18649"
                           xFract="0.49602962"
                           y3="0.02359"
                           yFract="0.00279502"
                           z3="6.44944"
                           zFract="0.29025383"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02369"
                           xFract="0.00280687"
                           y3="6.31584"
                           yFract="0.74832227"
                           z3="8.61099"
                           zFract="0.3875333"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11374"
                           xFract="0.25044313"
                           y3="4.12952"
                           yFract="0.48927962"
                           z3="8.49627"
                           zFract="0.38237039"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01974"
                           xFract="0.00233886"
                           y3="2.14027"
                           yFract="0.25358649"
                           z3="4.26963"
                           zFract="0.19215257"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.10381"
                           xFract="0.01229976"
                           y3="2.06281"
                           yFract="0.24440877"
                           z3="8.75179"
                           zFract="0.39386994"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1274"
                           xFract="0.25206161"
                           y3="4.22203"
                           yFract="0.50024052"
                           z3="4.26514"
                           zFract="0.1919505"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01582"
                           xFract="0.00187441"
                           y3="6.29669"
                           yFract="0.74605332"
                           z3="4.27611"
                           zFract="0.19244419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11776"
                           xFract="0.25091943"
                           y3="-0.03451"
                           yFract="-0.00408886"
                           z3="8.71955"
                           zFract="0.39241899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36193"
                           xFract="0.75378318"
                           y3="4.23737"
                           yFract="0.50205806"
                           z3="4.30054"
                           zFract="0.19354365"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3596"
                           xFract="0.75350711"
                           y3="6.27673"
                           yFract="0.74368839"
                           z3="6.45215"
                           zFract="0.29037579"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.05439"
                           xFract="0.00644431"
                           y3="0.02962"
                           yFract="0.00350948"
                           z3="6.47893"
                           zFract="0.29158101"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34852"
                           xFract="0.75219431"
                           y3="-0.01597"
                           yFract="-0.00189218"
                           z3="4.24813"
                           zFract="0.19118497"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33909"
                           xFract="0.75107701"
                           y3="4.22764"
                           yFract="0.50090521"
                           z3="8.66497"
                           zFract="0.38996265"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33063"
                           xFract="0.75007464"
                           y3="-0.08584"
                           yFract="-0.01017062"
                           z3="8.59473"
                           zFract="0.38680153"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.02384"
                           xFract="-0.00282464"
                           y3="2.12368"
                           yFract="0.25162085"
                           z3="6.32451"
                           zFract="0.28463141"/>
                     <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="2.13686"
                           xFract="0.25318246"
                           y3="-0.03854"
                           yFract="-0.00456635"
                           z3="6.29101"
                           zFract="0.28312376"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.02186"
                           xFract="0.00259005"
                           y3="0.00363"
                           yFract="0.00043009"
                           z3="4.26397"
                           zFract="0.19189784"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00395616"
                           y3="0.03659"
                           yFract="0.00433531"
                           z3="8.67324"
                           zFract="0.39033483"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.12776"
                           xFract="0.25210427"
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                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.14157"
                           xFract="0.72767417"
                           y3="2.09241"
                           yFract="0.24791588"
                           z3="10.24562"
                           zFract="0.46109901"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22368"
                           xFract="0.50043602"
                           y3="4.16761"
                           yFract="0.49379265"
                           z3="6.48899"
                           zFract="0.29203375"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22662"
                           xFract="0.50078436"
                           y3="6.31175"
                           yFract="0.74783768"
                           z3="4.34102"
                           zFract="0.19536544"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.15911"
                           xFract="0.49278555"
                           y3="2.06206"
                           yFract="0.24431991"
                           z3="8.78158"
                           zFract="0.39521062"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22195"
                           xFract="0.50023104"
                           y3="2.1133"
                           yFract="0.250391"
                           z3="4.27127"
                           zFract="0.19222637"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10771"
                           xFract="0.24972867"
                           y3="2.06444"
                           yFract="0.2446019"
                           z3="6.45968"
                           zFract="0.29071467"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00153"
                           xFract="-0.00018128"
                           y3="4.15803"
                           yFract="0.49265758"
                           z3="6.50266"
                           zFract="0.29264896"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20753"
                           xFract="0.49852251"
                           y3="6.31558"
                           yFract="0.74829147"
                           z3="8.59246"
                           zFract="0.38669937"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12529"
                           xFract="0.25181161"
                           y3="-0.04228"
                           yFract="-0.00500948"
                           z3="4.23183"
                           zFract="0.1904514"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08311"
                           xFract="0.24681398"
                           y3="6.31024"
                           yFract="0.74765877"
                           z3="6.44732"
                           zFract="0.29015842"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33608"
                           xFract="0.75072038"
                           y3="2.10856"
                           yFract="0.24982938"
                           z3="6.2845"
                           zFract="0.28283078"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19028"
                           xFract="0.49647867"
                           y3="0.01598"
                           yFract="0.00189336"
                           z3="6.45651"
                           zFract="0.29057201"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02949"
                           xFract="0.00349408"
                           y3="6.31783"
                           yFract="0.74855806"
                           z3="8.62966"
                           zFract="0.38837354"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10662"
                           xFract="0.24959953"
                           y3="4.12801"
                           yFract="0.48910071"
                           z3="8.52261"
                           zFract="0.38355581"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01677"
                           xFract="0.00198697"
                           y3="2.14435"
                           yFract="0.25406991"
                           z3="4.27378"
                           zFract="0.19233933"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.10309"
                           xFract="0.01221445"
                           y3="2.05791"
                           yFract="0.2438282"
                           z3="8.79019"
                           zFract="0.39559811"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12692"
                           xFract="0.25200474"
                           y3="4.21496"
                           yFract="0.49940284"
                           z3="4.28484"
                           zFract="0.19283708"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03229"
                           xFract="0.00382583"
                           y3="6.30238"
                           yFract="0.74672749"
                           z3="4.28307"
                           zFract="0.19275743"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11527"
                           xFract="0.25062441"
                           y3="-0.04032"
                           yFract="-0.00477725"
                           z3="8.75501"
                           zFract="0.39401485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36081"
                           xFract="0.75365047"
                           y3="4.22838"
                           yFract="0.50099289"
                           z3="4.30653"
                           zFract="0.19381323"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.36682"
                           xFract="0.75436256"
                           y3="6.27585"
                           yFract="0.74358412"
                           z3="6.46021"
                           zFract="0.29073852"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.06459"
                           xFract="0.00765284"
                           y3="0.04116"
                           yFract="0.00487678"
                           z3="6.50141"
                           zFract="0.29259271"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35706"
                           xFract="0.75320616"
                           y3="-0.03073"
                           yFract="-0.003641"
                           z3="4.24574"
                           zFract="0.19107741"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35568"
                           xFract="0.75304265"
                           y3="4.2152"
                           yFract="0.49943128"
                           z3="8.6868"
                           zFract="0.39094509"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33623"
                           xFract="0.75073815"
                           y3="-0.05843"
                           yFract="-0.00692299"
                           z3="8.6176"
                           zFract="0.38783078"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02756"
                           xFract="-0.0032654"
                           y3="2.11287"
                           yFract="0.25034005"
                           z3="6.3296"
                           zFract="0.28486049"/>
                     <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="2.14232"
                           xFract="0.25382938"
                           y3="-0.04493"
                           yFract="-0.00532346"
                           z3="6.28518"
                           zFract="0.28286139"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02036"
                           xFract="0.00241232"
                           y3="-0.0252"
                           yFract="-0.00298578"
                           z3="4.2751"
                           zFract="0.19239874"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01171"
                           xFract="-0.00138744"
                           y3="0.03929"
                           yFract="0.00465521"
                           z3="8.69608"
                           zFract="0.39136274"/>
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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="0.25195972"
                           y3="2.12798"
                           yFract="0.25213033"
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                           zFract="0.19309856"/>
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                           xFract="0.2688519"
                           y3="2.03382"
                           yFract="0.24097393"
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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="0.49965403"
                           y3="2.10106"
                           yFract="0.24894076"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.0000"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           y3="4.1846"
                           yFract="0.49580569"
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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>
               <molecule id="calculation.position.59">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.73042891"
                           y3="2.09357"
                           yFract="0.24805332"
                           z3="10.21663"
                           zFract="0.45979433"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.22741"
                           xFract="0.50087796"
                           y3="4.17019"
                           yFract="0.49409834"
                           z3="6.48091"
                           zFract="0.29167012"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2221"
                           xFract="0.50024882"
                           y3="6.3178"
                           yFract="0.7485545"
                           z3="4.34043"
                           zFract="0.19533888"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.49152607"
                           y3="2.06839"
                           yFract="0.24506991"
                           z3="8.76039"
                           zFract="0.39425698"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21659"
                           xFract="0.49959597"
                           y3="2.12106"
                           yFract="0.25131043"
                           z3="4.27311"
                           zFract="0.19230918"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11547"
                           xFract="0.2506481"
                           y3="2.06424"
                           yFract="0.2445782"
                           z3="6.4447"
                           zFract="0.2900405"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00613"
                           xFract="-0.0007263"
                           y3="4.15982"
                           yFract="0.49286967"
                           z3="6.49212"
                           zFract="0.29217462"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20325"
                           xFract="0.4980154"
                           y3="6.31401"
                           yFract="0.74810545"
                           z3="8.58174"
                           zFract="0.38621692"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12428"
                           xFract="0.25169194"
                           y3="-0.03289"
                           yFract="-0.00389692"
                           z3="4.23099"
                           zFract="0.19041359"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08697"
                           xFract="0.24727133"
                           y3="6.30791"
                           yFract="0.7473827"
                           z3="6.45184"
                           zFract="0.29036184"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32839"
                           xFract="0.74980924"
                           y3="2.10985"
                           yFract="0.24998223"
                           z3="6.28033"
                           zFract="0.28264311"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18847"
                           xFract="0.49626422"
                           y3="0.01963"
                           yFract="0.00232583"
                           z3="6.45312"
                           zFract="0.29041944"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.02671"
                           xFract="0.00316469"
                           y3="6.31688"
                           yFract="0.7484455"
                           z3="8.62072"
                           zFract="0.3879712"/>
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                           x3="2.11003"
                           xFract="0.25000355"
                           y3="4.12873"
                           yFract="0.48918602"
                           z3="8.5100"
                           zFract="0.3829883"/>
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                           x3="0.01819"
                           xFract="0.00215521"
                           y3="2.14239"
                           yFract="0.25383768"
                           z3="4.27179"
                           zFract="0.19224977"/>
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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="0.01225474"
                           y3="2.06026"
                           yFract="0.24410664"
                           z3="8.7718"
                           zFract="0.39477048"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25203199"
                           y3="4.21834"
                           yFract="0.49980332"
                           z3="4.2754"
                           zFract="0.19241224"/>
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                           x3="0.02441"
                           xFract="0.00289218"
                           y3="6.29966"
                           yFract="0.74640521"
                           z3="4.27974"
                           zFract="0.19260756"/>
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                           x3="2.11646"
                           xFract="0.2507654"
                           y3="-0.03754"
                           yFract="-0.00444787"
                           z3="8.73803"
                           zFract="0.39325068"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.36135"
                           xFract="0.75371445"
                           y3="4.23269"
                           yFract="0.50150355"
                           z3="4.30366"
                           zFract="0.19368407"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           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="0.75395379"
                           y3="6.27627"
                           yFract="0.74363389"
                           z3="6.45635"
                           zFract="0.29056481"/>
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                           xFract="0.00707346"
                           y3="0.03564"
                           yFract="0.00422275"
                           z3="6.49064"
                           zFract="0.29210801"/>
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                           xFract="0.75272156"
                           y3="-0.02366"
                           yFract="-0.00280332"
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                           zFract="0.19112871"/>
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                           xFract="0.75210071"
                           y3="4.22116"
                           yFract="0.50013744"
                           z3="8.67635"
                           zFract="0.3904748"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a21 a47" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
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                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
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                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
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                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.15595"
                           xFract="0.72937796"
                           y3="2.09213"
                           yFract="0.2478827"
                           z3="10.21418"
                           zFract="0.45968407"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22607"
                           xFract="0.50071919"
                           y3="4.16707"
                           yFract="0.49372867"
                           z3="6.48476"
                           zFract="0.29184338"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22177"
                           xFract="0.50020972"
                           y3="6.31563"
                           yFract="0.74829739"
                           z3="4.34156"
                           zFract="0.19538974"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.1509"
                           xFract="0.4918128"
                           y3="2.06627"
                           yFract="0.24481872"
                           z3="8.76807"
                           zFract="0.39460261"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21699"
                           xFract="0.49964336"
                           y3="2.11753"
                           yFract="0.25089218"
                           z3="4.26837"
                           zFract="0.19209586"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11408"
                           xFract="0.25048341"
                           y3="2.06388"
                           yFract="0.24453555"
                           z3="6.44861"
                           zFract="0.29021647"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00499"
                           xFract="-0.00059123"
                           y3="4.15948"
                           yFract="0.49282938"
                           z3="6.49703"
                           zFract="0.29239559"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2052"
                           xFract="0.49824645"
                           y3="6.31416"
                           yFract="0.74812322"
                           z3="8.58676"
                           zFract="0.38644284"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12501"
                           xFract="0.25177844"
                           y3="-0.03643"
                           yFract="-0.00431635"
                           z3="4.23199"
                           zFract="0.1904586"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08584"
                           xFract="0.24713744"
                           y3="6.30948"
                           yFract="0.74756872"
                           z3="6.44982"
                           zFract="0.29027093"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33117"
                           xFract="0.75013863"
                           y3="2.10987"
                           yFract="0.2499846"
                           z3="6.28319"
                           zFract="0.28277183"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18919"
                           xFract="0.49634953"
                           y3="0.02064"
                           yFract="0.0024455"
                           z3="6.45509"
                           zFract="0.2905081"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02702"
                           xFract="0.00320142"
                           y3="6.31757"
                           yFract="0.74852725"
                           z3="8.62481"
                           zFract="0.38815527"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10885"
                           xFract="0.24986374"
                           y3="4.12894"
                           yFract="0.4892109"
                           z3="8.51564"
                           zFract="0.38324212"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01916"
                           xFract="0.00227014"
                           y3="2.14305"
                           yFract="0.25391588"
                           z3="4.27132"
                           zFract="0.19222862"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.1051"
                           xFract="0.01245261"
                           y3="2.05799"
                           yFract="0.24383768"
                           z3="8.77888"
                           zFract="0.39508911"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12703"
                           xFract="0.25201777"
                           y3="4.21577"
                           yFract="0.49949882"
                           z3="4.2801"
                           zFract="0.19262376"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02791"
                           xFract="0.00330687"
                           y3="6.30028"
                           yFract="0.74647867"
                           z3="4.28118"
                           zFract="0.19267237"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11451"
                           xFract="0.25053436"
                           y3="-0.03763"
                           yFract="-0.00445853"
                           z3="8.7444"
                           zFract="0.39353735"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36076"
                           xFract="0.75364455"
                           y3="4.23093"
                           yFract="0.50129502"
                           z3="4.30507"
                           zFract="0.19374752"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.36412"
                           xFract="0.75404265"
                           y3="6.27628"
                           yFract="0.74363507"
                           z3="6.45806"
                           zFract="0.29064176"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.06202"
                           xFract="0.00734834"
                           y3="0.03744"
                           yFract="0.00443602"
                           z3="6.49546"
                           zFract="0.29232493"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3537"
                           xFract="0.75280806"
                           y3="-0.02562"
                           yFract="-0.00303555"
                           z3="4.24734"
                           zFract="0.19114941"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35068"
                           xFract="0.75245024"
                           y3="4.21977"
                           yFract="0.49997275"
                           z3="8.68007"
                           zFract="0.39064221"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3349"
                           xFract="0.75058057"
                           y3="-0.06701"
                           yFract="-0.00793957"
                           z3="8.61089"
                           zFract="0.3875288"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02623"
                           xFract="-0.00310782"
                           y3="2.11647"
                           yFract="0.25076659"
                           z3="6.32636"
                           zFract="0.28471467"/>
                     <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="2.13958"
                           xFract="0.25350474"
                           y3="-0.04296"
                           yFract="-0.00509005"
                           z3="6.2880"
                           zFract="0.2829883"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02196"
                           xFract="0.0026019"
                           y3="-0.0174"
                           yFract="-0.00206161"
                           z3="4.27205"
                           zFract="0.19226148"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00217299"
                           y3="0.03759"
                           yFract="0.00445379"
                           z3="8.69046"
                           zFract="0.39110981"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25185782"
                           y3="2.13117"
                           yFract="0.25250829"
                           z3="4.28382"
                           zFract="0.19279118"/>
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                           xFract="0.26806517"
                           y3="2.03404"
                           yFract="0.2410"
                           z3="8.51561"
                           zFract="0.38324077"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5003519"
                           y3="2.10268"
                           yFract="0.2491327"
                           z3="6.26087"
                           zFract="0.28176733"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.30048"
                           xFract="0.74650237"
                           y3="0.07286"
                           yFract="0.0086327"
                           z3="6.52112"
                           zFract="0.29347975"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50006398"
                           y3="-0.05177"
                           yFract="-0.00613389"
                           z3="4.2929"
                           zFract="0.19319982"/>
                     <atom elementType="O"
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                           xFract="0.50163507"
                           y3="0.06842"
                           yFract="0.00810664"
                           z3="8.60153"
                           zFract="0.38710756"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32696"
                           xFract="0.74963981"
                           y3="2.10646"
                           yFract="0.24958057"
                           z3="4.26567"
                           zFract="0.19197435"/>
                     <atom elementType="O"
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                           x3="6.12086"
                           xFract="0.72522038"
                           y3="2.10555"
                           yFract="0.24947275"
                           z3="9.24363"
                           zFract="0.41600495"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.14117"
                           xFract="0.72762678"
                           y3="2.08597"
                           yFract="0.24715284"
                           z3="10.22938"
                           zFract="0.46036814"/>
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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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                           x3="4.22496"
                           xFract="0.50058768"
                           y3="4.15565"
                           yFract="0.49237559"
                           z3="6.4929"
                           zFract="0.29220972"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21513"
                           xFract="0.49942299"
                           y3="6.31236"
                           yFract="0.74790995"
                           z3="4.34652"
                           zFract="0.19561296"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.14771"
                           xFract="0.49143483"
                           y3="2.06458"
                           yFract="0.24461848"
                           z3="8.78351"
                           zFract="0.39529748"/>
                     <atom elementType="Ni"
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                           x3="4.21271"
                           xFract="0.49913626"
                           y3="2.11115"
                           yFract="0.25013626"
                           z3="4.2482"
                           zFract="0.19118812"/>
                     <atom elementType="Ni"
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                           x3="2.11853"
                           xFract="0.25101066"
                           y3="2.0618"
                           yFract="0.2442891"
                           z3="6.44786"
                           zFract="0.29018272"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00545"
                           xFract="-0.00064573"
                           y3="4.15939"
                           yFract="0.49281872"
                           z3="6.50691"
                           zFract="0.29284023"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20852"
                           xFract="0.49863981"
                           y3="6.31318"
                           yFract="0.74800711"
                           z3="8.59779"
                           zFract="0.38693924"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12673"
                           xFract="0.25198223"
                           y3="-0.04097"
                           yFract="-0.00485427"
                           z3="4.23529"
                           zFract="0.19060711"/>
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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="2.08596"
                           xFract="0.24715166"
                           y3="6.31294"
                           yFract="0.74797867"
                           z3="6.44899"
                           zFract="0.29023357"/>
                     <atom elementType="Mg"
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                           x3="6.33359"
                           xFract="0.75042536"
                           y3="2.11134"
                           yFract="0.25015877"
                           z3="6.29008"
                           zFract="0.28308191"/>
                     <atom elementType="Mg"
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                           xFract="0.49640284"
                           y3="0.02971"
                           yFract="0.00352014"
                           z3="6.46028"
                           zFract="0.29074167"/>
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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="0.00299526"
                           y3="6.3194"
                           yFract="0.74874408"
                           z3="8.63475"
                           zFract="0.38860261"/>
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                           xFract="0.24977251"
                           y3="4.13027"
                           yFract="0.48936848"
                           z3="8.5272"
                           zFract="0.38376238"/>
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                           xFract="0.00297986"
                           y3="2.1434"
                           yFract="0.25395735"
                           z3="4.26751"
                           zFract="0.19205716"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.01346209"
                           y3="2.05057"
                           yFract="0.24295853"
                           z3="8.79123"
                           zFract="0.39564491"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="4.20838"
                           yFract="0.49862322"
                           z3="4.2907"
                           zFract="0.19310081"/>
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                           xFract="0.00405687"
                           y3="6.29932"
                           yFract="0.74636493"
                           z3="4.2842"
                           zFract="0.19280828"/>
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                           x3="2.10841"
                           xFract="0.24981161"
                           y3="-0.0348"
                           yFract="-0.00412322"
                           z3="8.75509"
                           zFract="0.39401845"/>
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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="6.35884"
                           xFract="0.75341706"
                           y3="4.22823"
                           yFract="0.50097512"
                           z3="4.3087"
                           zFract="0.19391089"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           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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                           y3="6.27654"
                           yFract="0.74366588"
                           z3="6.46181"
                           zFract="0.29081053"/>
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                           y3="0.03903"
                           yFract="0.00462441"
                           z3="6.50513"
                           zFract="0.29276013"/>
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                           xFract="0.75266351"
                           y3="-0.02613"
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                           y3="4.21946"
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                           z3="8.68665"
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                     <bond atomRefs2="a36 a60" order="S"/>
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                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
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                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
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                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.13972"
                           xFract="0.72745498"
                           y3="2.08466"
                           yFract="0.24699763"
                           z3="10.22946"
                           zFract="0.46037174"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2257"
                           xFract="0.50067536"
                           y3="4.15369"
                           yFract="0.49214336"
                           z3="6.49288"
                           zFract="0.29220882"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21454"
                           xFract="0.49935308"
                           y3="6.31243"
                           yFract="0.74791825"
                           z3="4.34722"
                           zFract="0.19564446"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.14495"
                           xFract="0.49110782"
                           y3="2.06465"
                           yFract="0.24462678"
                           z3="8.78671"
                           zFract="0.39544149"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21212"
                           xFract="0.49906635"
                           y3="2.11222"
                           yFract="0.25026303"
                           z3="4.2459"
                           zFract="0.19108461"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12145"
                           xFract="0.25135664"
                           y3="2.0620"
                           yFract="0.2443128"
                           z3="6.44453"
                           zFract="0.29003285"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00584"
                           xFract="-0.00069194"
                           y3="4.15872"
                           yFract="0.49273934"
                           z3="6.50692"
                           zFract="0.29284068"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20756"
                           xFract="0.49852607"
                           y3="6.31333"
                           yFract="0.74802488"
                           z3="8.5981"
                           zFract="0.3869532"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12614"
                           xFract="0.25191232"
                           y3="-0.03995"
                           yFract="-0.00473341"
                           z3="4.23563"
                           zFract="0.19062241"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08728"
                           xFract="0.24730806"
                           y3="6.31213"
                           yFract="0.7478827"
                           z3="6.45214"
                           zFract="0.29037534"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33252"
                           xFract="0.75029858"
                           y3="2.11137"
                           yFract="0.25016232"
                           z3="6.28887"
                           zFract="0.28302745"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18908"
                           xFract="0.49633649"
                           y3="0.03191"
                           yFract="0.00378081"
                           z3="6.46112"
                           zFract="0.29077948"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02488"
                           xFract="0.00294787"
                           y3="6.31922"
                           yFract="0.74872275"
                           z3="8.63592"
                           zFract="0.38865527"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10845"
                           xFract="0.24981635"
                           y3="4.13042"
                           yFract="0.48938626"
                           z3="8.52702"
                           zFract="0.38375428"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.02548"
                           xFract="0.00301896"
                           y3="2.14292"
                           yFract="0.25390047"
                           z3="4.26705"
                           zFract="0.19203645"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.11571"
                           xFract="0.01370972"
                           y3="2.04957"
                           yFract="0.24284005"
                           z3="8.79099"
                           zFract="0.39563411"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12724"
                           xFract="0.25204265"
                           y3="4.20843"
                           yFract="0.49862915"
                           z3="4.29137"
                           zFract="0.19313096"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03349"
                           xFract="0.00396801"
                           y3="6.29826"
                           yFract="0.74623934"
                           z3="4.28409"
                           zFract="0.19280333"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10894"
                           xFract="0.24987441"
                           y3="-0.0337"
                           yFract="-0.00399289"
                           z3="8.75525"
                           zFract="0.39402565"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35883"
                           xFract="0.75341588"
                           y3="4.22868"
                           yFract="0.50102844"
                           z3="4.30912"
                           zFract="0.19392979"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.36218"
                           xFract="0.7538128"
                           y3="6.27666"
                           yFract="0.74368009"
                           z3="6.46148"
                           zFract="0.29079568"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.06644"
                           xFract="0.00787204"
                           y3="0.03871"
                           yFract="0.00458649"
                           z3="6.50511"
                           zFract="0.29275923"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35216"
                           xFract="0.75262559"
                           y3="-0.02504"
                           yFract="-0.00296682"
                           z3="4.2522"
                           zFract="0.19136814"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35398"
                           xFract="0.75284123"
                           y3="4.21953"
                           yFract="0.49994431"
                           z3="8.68717"
                           zFract="0.39096175"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33771"
                           xFract="0.75091351"
                           y3="-0.06183"
                           yFract="-0.00732583"
                           z3="8.61833"
                           zFract="0.38786364"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02437"
                           xFract="-0.00288744"
                           y3="2.11629"
                           yFract="0.25074526"
                           z3="6.32099"
                           zFract="0.284473"/>
                     <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="2.1364"
                           xFract="0.25312796"
                           y3="-0.04369"
                           yFract="-0.00517654"
                           z3="6.29369"
                           zFract="0.28324437"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0271"
                           xFract="0.0032109"
                           y3="-0.02946"
                           yFract="-0.00349052"
                           z3="4.27611"
                           zFract="0.19244419"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01498"
                           xFract="-0.00177488"
                           y3="0.03505"
                           yFract="0.00415284"
                           z3="8.70484"
                           zFract="0.39175698"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11725"
                           xFract="0.250859"
                           y3="2.13431"
                           yFract="0.25288033"
                           z3="4.28139"
                           zFract="0.19268182"/>
                     <atom elementType="O"
                           id="a51"
                           x3="2.29135"
                           xFract="0.27148697"
                           y3="2.03112"
                           yFract="0.24065403"
                           z3="8.50381"
                           zFract="0.38270972"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.13359"
                           xFract="0.72672867"
                           y3="2.07911"
                           yFract="0.24634005"
                           z3="10.22977"
                           zFract="0.46038569"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22885"
                           xFract="0.50104858"
                           y3="4.1454"
                           yFract="0.49116114"
                           z3="6.49283"
                           zFract="0.29220657"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21204"
                           xFract="0.49905687"
                           y3="6.31273"
                           yFract="0.74795379"
                           z3="4.3502"
                           zFract="0.19577858"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.13328"
                           xFract="0.48972512"
                           y3="2.06496"
                           yFract="0.24466351"
                           z3="8.80025"
                           zFract="0.39605086"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2096"
                           xFract="0.49876777"
                           y3="2.11675"
                           yFract="0.25079976"
                           z3="4.23617"
                           zFract="0.19064671"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.13379"
                           xFract="0.25281872"
                           y3="2.06285"
                           yFract="0.24441351"
                           z3="6.43042"
                           zFract="0.28939784"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00748"
                           xFract="-0.00088626"
                           y3="4.15586"
                           yFract="0.49240047"
                           z3="6.50698"
                           zFract="0.29284338"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20349"
                           xFract="0.49804384"
                           y3="6.31396"
                           yFract="0.74809953"
                           z3="8.59944"
                           zFract="0.3870135"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12362"
                           xFract="0.25161374"
                           y3="-0.03563"
                           yFract="-0.00422156"
                           z3="4.23705"
                           zFract="0.19068632"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09285"
                           xFract="0.24796801"
                           y3="6.3087"
                           yFract="0.7474763"
                           z3="6.46548"
                           zFract="0.2909757"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32798"
                           xFract="0.74976066"
                           y3="2.11153"
                           yFract="0.25018128"
                           z3="6.28377"
                           zFract="0.28279793"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18674"
                           xFract="0.49605924"
                           y3="0.04122"
                           yFract="0.00488389"
                           z3="6.46469"
                           zFract="0.29094014"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0232"
                           xFract="0.00274882"
                           y3="6.31845"
                           yFract="0.74863152"
                           z3="8.64088"
                           zFract="0.38887849"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11003"
                           xFract="0.25000355"
                           y3="4.13106"
                           yFract="0.48946209"
                           z3="8.52625"
                           zFract="0.38371962"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.02688"
                           xFract="0.00318483"
                           y3="2.14092"
                           yFract="0.25366351"
                           z3="4.26511"
                           zFract="0.19194914"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.12457"
                           xFract="0.01475948"
                           y3="2.04534"
                           yFract="0.24233886"
                           z3="8.78998"
                           zFract="0.39558866"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12796"
                           xFract="0.25212796"
                           y3="4.20866"
                           yFract="0.4986564"
                           z3="4.29421"
                           zFract="0.19325878"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03032"
                           xFract="0.00359242"
                           y3="6.29374"
                           yFract="0.74570379"
                           z3="4.28363"
                           zFract="0.19278263"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11119"
                           xFract="0.250141"
                           y3="-0.02905"
                           yFract="-0.00344194"
                           z3="8.75591"
                           zFract="0.39405536"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35879"
                           xFract="0.75341114"
                           y3="4.23058"
                           yFract="0.50125355"
                           z3="4.31087"
                           zFract="0.19400855"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35757"
                           xFract="0.75326659"
                           y3="6.27719"
                           yFract="0.74374289"
                           z3="6.46005"
                           zFract="0.29073132"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.06439"
                           xFract="0.00762915"
                           y3="0.03731"
                           yFract="0.00442062"
                           z3="6.50501"
                           zFract="0.29275473"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3508"
                           xFract="0.75246445"
                           y3="-0.02046"
                           yFract="-0.00242417"
                           z3="4.25699"
                           zFract="0.19158371"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35116"
                           xFract="0.75250711"
                           y3="4.21984"
                           yFract="0.49998104"
                           z3="8.6894"
                           zFract="0.39106211"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33661"
                           xFract="0.75078318"
                           y3="-0.06395"
                           yFract="-0.00757701"
                           z3="8.61839"
                           zFract="0.38786634"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01868"
                           xFract="-0.00221327"
                           y3="2.11911"
                           yFract="0.25107938"
                           z3="6.32056"
                           zFract="0.28445365"/>
                     <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="2.13701"
                           xFract="0.25320024"
                           y3="-0.04147"
                           yFract="-0.00491351"
                           z3="6.29996"
                           zFract="0.28352655"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02981"
                           xFract="0.00353199"
                           y3="-0.0308"
                           yFract="-0.00364929"
                           z3="4.27499"
                           zFract="0.19239379"/>
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                           id="a48"
                           x3="-0.01989"
                           xFract="-0.00235664"
                           y3="0.03576"
                           yFract="0.00423697"
                           z3="8.71226"
                           zFract="0.39209091"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25015284"
                           y3="2.13395"
                           yFract="0.25283768"
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                           zFract="0.19220252"/>
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                           xFract="0.27127607"
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                           zFract="0.38209136"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.24910071"
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.72642417"
                           y3="2.07679"
                           yFract="0.24606517"
                           z3="10.22058"
                           zFract="0.4599721"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.23034"
                           xFract="0.50122512"
                           y3="4.14467"
                           yFract="0.49107464"
                           z3="6.49192"
                           zFract="0.29216562"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21219"
                           xFract="0.49907464"
                           y3="6.31409"
                           yFract="0.74811493"
                           z3="4.3506"
                           zFract="0.19579658"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a6"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.13352"
                           xFract="0.48975355"
                           y3="2.06437"
                           yFract="0.2445936"
                           z3="8.80597"
                           zFract="0.39630828"/>
                     <atom elementType="Ni"
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                           x3="4.21034"
                           xFract="0.49885545"
                           y3="2.11859"
                           yFract="0.25101777"
                           z3="4.23597"
                           zFract="0.19063771"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.13601"
                           xFract="0.25308175"
                           y3="2.06429"
                           yFract="0.24458412"
                           z3="6.42586"
                           zFract="0.28919262"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00732"
                           xFract="-0.0008673"
                           y3="4.15534"
                           yFract="0.49233886"
                           z3="6.50749"
                           zFract="0.29286634"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20354"
                           xFract="0.49804976"
                           y3="6.31491"
                           yFract="0.74821209"
                           z3="8.59888"
                           zFract="0.3869883"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1231"
                           xFract="0.25155213"
                           y3="-0.03618"
                           yFract="-0.00428673"
                           z3="4.23794"
                           zFract="0.19072637"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09421"
                           xFract="0.24812915"
                           y3="6.30863"
                           yFract="0.74746801"
                           z3="6.46717"
                           zFract="0.29105176"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32878"
                           xFract="0.74985545"
                           y3="2.11185"
                           yFract="0.25021919"
                           z3="6.28121"
                           zFract="0.28268272"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18719"
                           xFract="0.49611256"
                           y3="0.04264"
                           yFract="0.00505213"
                           z3="6.46634"
                           zFract="0.2910144"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02257"
                           xFract="0.00267417"
                           y3="6.31857"
                           yFract="0.74864573"
                           z3="8.64005"
                           zFract="0.38884113"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11007"
                           xFract="0.25000829"
                           y3="4.13027"
                           yFract="0.48936848"
                           z3="8.5252"
                           zFract="0.38367237"/>
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                           x3="0.02567"
                           xFract="0.00304147"
                           y3="2.14074"
                           yFract="0.25364218"
                           z3="4.26475"
                           zFract="0.19193294"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="0.12745"
                           xFract="0.01510071"
                           y3="2.04255"
                           yFract="0.24200829"
                           z3="8.78889"
                           zFract="0.3955396"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="2.12754"
                           xFract="0.2520782"
                           y3="4.20915"
                           yFract="0.49871445"
                           z3="4.29427"
                           zFract="0.19326148"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02908"
                           xFract="0.0034455"
                           y3="6.29315"
                           yFract="0.74563389"
                           z3="4.28287"
                           zFract="0.19274842"/>
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                           id="a28"
                           x3="2.11119"
                           xFract="0.250141"
                           y3="-0.02719"
                           yFract="-0.00322156"
                           z3="8.75577"
                           zFract="0.39404905"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="6.35889"
                           xFract="0.75342299"
                           y3="4.23133"
                           yFract="0.50134242"
                           z3="4.31083"
                           zFract="0.19400675"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.35668"
                           xFract="0.75316114"
                           y3="6.27755"
                           yFract="0.74378555"
                           z3="6.45945"
                           zFract="0.29070432"/>
                     <atom elementType="Zn"
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                           x3="0.06337"
                           xFract="0.00750829"
                           y3="0.03683"
                           yFract="0.00436374"
                           z3="6.50473"
                           zFract="0.29274212"/>
                     <atom elementType="Zn"
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                           xFract="0.75245972"
                           y3="-0.02045"
                           yFract="-0.00242299"
                           z3="4.25794"
                           zFract="0.19162646"/>
                     <atom elementType="Zn"
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                           x3="6.35003"
                           xFract="0.75237322"
                           y3="4.21908"
                           yFract="0.499891"
                           z3="8.68956"
                           zFract="0.39106931"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75065403"
                           y3="-0.06375"
                           yFract="-0.00755332"
                           z3="8.61879"
                           zFract="0.38788434"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00199052"
                           y3="2.11866"
                           yFract="0.25102607"
                           z3="6.31903"
                           zFract="0.28438479"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a68" order="S"/>
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                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
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                     <bond atomRefs2="a21 a47" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.13079"
                           xFract="0.72639692"
                           y3="2.07549"
                           yFract="0.24591114"
                           z3="10.22468"
                           zFract="0.46015662"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23095"
                           xFract="0.50129739"
                           y3="4.14538"
                           yFract="0.49115877"
                           z3="6.49123"
                           zFract="0.29213456"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2124"
                           xFract="0.49909953"
                           y3="6.31512"
                           yFract="0.74823697"
                           z3="4.35044"
                           zFract="0.19578938"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.13441"
                           xFract="0.489859"
                           y3="2.06405"
                           yFract="0.24455569"
                           z3="8.80784"
                           zFract="0.39639244"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21132"
                           xFract="0.49897156"
                           y3="2.11925"
                           yFract="0.25109597"
                           z3="4.23706"
                           zFract="0.19068677"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.13591"
                           xFract="0.25306991"
                           y3="2.06518"
                           yFract="0.24468957"
                           z3="6.42433"
                           zFract="0.28912376"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0069"
                           xFract="-0.00081754"
                           y3="4.15536"
                           yFract="0.49234123"
                           z3="6.50789"
                           zFract="0.29288434"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20412"
                           xFract="0.49811848"
                           y3="6.31544"
                           yFract="0.74827488"
                           z3="8.59832"
                           zFract="0.3869631"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1231"
                           xFract="0.25155213"
                           y3="-0.03731"
                           yFract="-0.00442062"
                           z3="4.23859"
                           zFract="0.19075563"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09431"
                           xFract="0.248141"
                           y3="6.30917"
                           yFract="0.74753199"
                           z3="6.4663"
                           zFract="0.2910126"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3302"
                           xFract="0.7500237"
                           y3="2.11215"
                           yFract="0.25025474"
                           z3="6.28011"
                           zFract="0.28263321"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18785"
                           xFract="0.49619076"
                           y3="0.04233"
                           yFract="0.0050154"
                           z3="6.46702"
                           zFract="0.291045"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02239"
                           xFract="0.00265284"
                           y3="6.31872"
                           yFract="0.74866351"
                           z3="8.63871"
                           zFract="0.38878083"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10983"
                           xFract="0.24997986"
                           y3="4.12966"
                           yFract="0.48929621"
                           z3="8.52456"
                           zFract="0.38364356"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.02461"
                           xFract="0.00291588"
                           y3="2.14093"
                           yFract="0.25366469"
                           z3="4.26459"
                           zFract="0.19192574"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.12826"
                           xFract="0.01519668"
                           y3="2.04103"
                           yFract="0.2418282"
                           z3="8.78824"
                           zFract="0.39551035"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12701"
                           xFract="0.2520154"
                           y3="4.2094"
                           yFract="0.49874408"
                           z3="4.29396"
                           zFract="0.19324752"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02864"
                           xFract="0.00339336"
                           y3="6.29331"
                           yFract="0.74565284"
                           z3="4.28238"
                           zFract="0.19272637"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11072"
                           xFract="0.25008531"
                           y3="-0.02654"
                           yFract="-0.00314455"
                           z3="8.75554"
                           zFract="0.3940387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35898"
                           xFract="0.75343365"
                           y3="4.23166"
                           yFract="0.50138152"
                           z3="4.31047"
                           zFract="0.19399055"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35684"
                           xFract="0.75318009"
                           y3="6.27769"
                           yFract="0.74380213"
                           z3="6.45925"
                           zFract="0.29069532"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.06307"
                           xFract="0.00747275"
                           y3="0.03666"
                           yFract="0.0043436"
                           z3="6.50454"
                           zFract="0.29273357"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35092"
                           xFract="0.75247867"
                           y3="-0.02112"
                           yFract="-0.00250237"
                           z3="4.25784"
                           zFract="0.19162196"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34961"
                           xFract="0.75232346"
                           y3="4.21829"
                           yFract="0.49979739"
                           z3="8.68934"
                           zFract="0.39105941"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33488"
                           xFract="0.7505782"
                           y3="-0.06325"
                           yFract="-0.00749408"
                           z3="8.61915"
                           zFract="0.38790054"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.0165"
                           xFract="-0.00195498"
                           y3="2.11783"
                           yFract="0.25092773"
                           z3="6.31799"
                           zFract="0.28433798"/>
                     <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="2.13803"
                           xFract="0.25332109"
                           y3="-0.04136"
                           yFract="-0.00490047"
                           z3="6.29947"
                           zFract="0.2835045"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03035"
                           xFract="0.00359597"
                           y3="-0.03194"
                           yFract="-0.00378436"
                           z3="4.27468"
                           zFract="0.19237984"/>
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                           id="a48"
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                           xFract="-0.00251185"
                           y3="0.03467"
                           yFract="0.00410782"
                           z3="8.7164"
                           zFract="0.39227723"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25017062"
                           y3="2.13356"
                           yFract="0.25279147"
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                           zFract="0.1920"/>
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                           z3="8.48074"
                           zFract="0.38167147"/>
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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="0.5016173"
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                           yFract="0.24914573"
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                           zFract="0.28068047"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00862085"
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                           zFract="0.2940198"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="-0.00770024"
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                           yFract="0.00887559"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75187559"
                           y3="2.09304"
                           yFract="0.24799052"
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                           xFract="0.71746919"
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                           yFract="0.24947393"
                           z3="9.2513"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00108294"
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                           yFract="0.74508175"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           x3="2.1063"
                           xFract="0.24956161"
                           y3="4.19161"
                           yFract="0.49663626"
                           z3="6.47536"
                           zFract="0.29142034"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.70">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.72621445"
                           y3="2.0730"
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                           y3="4.14572"
                           yFract="0.49119905"
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                           y3="0.0000"
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                           yFract="0.24448104"
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                           y3="2.12085"
                           yFract="0.25128555"
                           z3="4.23805"
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                           y3="2.06681"
                           yFract="0.2448827"
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                           yFract="0.49231161"
                           z3="6.50854"
                           zFract="0.29291359"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49818957"
                           y3="6.31647"
                           yFract="0.74839692"
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                           y3="2.1100"
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                           y3="6.30967"
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                           y3="2.11261"
                           yFract="0.25030924"
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                           y3="0.04276"
                           yFract="0.00506635"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.74868957"
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                           y3="4.12864"
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                           z3="8.52339"
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                           yFract="0.25367654"
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                           yFract="0.5000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           y3="4.20989"
                           yFract="0.49880213"
                           z3="4.29368"
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                           xFract="0.25002844"
                           y3="-0.02493"
                           yFract="-0.00295379"
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                           zFract="0.39402475"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75344905"
                           y3="4.23237"
                           yFract="0.50146564"
                           z3="4.31008"
                           zFract="0.193973"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           yFract="0.7500"
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                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
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                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
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                     <bond atomRefs2="a41 a74" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.12787"
                           xFract="0.72605095"
                           y3="2.06985"
                           yFract="0.24524289"
                           z3="10.22216"
                           zFract="0.4600432"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23294"
                           xFract="0.50153318"
                           y3="4.14691"
                           yFract="0.49134005"
                           z3="6.48904"
                           zFract="0.292036"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21156"
                           xFract="0.4990"
                           y3="6.31849"
                           yFract="0.74863626"
                           z3="4.35052"
                           zFract="0.19579298"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.12718"
                           xFract="0.48900237"
                           y3="2.06464"
                           yFract="0.24462559"
                           z3="8.81449"
                           zFract="0.39669172"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21459"
                           xFract="0.499359"
                           y3="2.12155"
                           yFract="0.25136848"
                           z3="4.23748"
                           zFract="0.19070567"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.13775"
                           xFract="0.25328791"
                           y3="2.06824"
                           yFract="0.24505213"
                           z3="6.41584"
                           zFract="0.28874167"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00536"
                           xFract="-0.00063507"
                           y3="4.15495"
                           yFract="0.49229265"
                           z3="6.50977"
                           zFract="0.29296895"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20462"
                           xFract="0.49817773"
                           y3="6.31688"
                           yFract="0.7484455"
                           z3="8.59697"
                           zFract="0.38690234"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12267"
                           xFract="0.25150118"
                           y3="-0.04077"
                           yFract="-0.00483057"
                           z3="4.24002"
                           zFract="0.19081998"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09533"
                           xFract="0.24826185"
                           y3="6.31095"
                           yFract="0.74774289"
                           z3="6.46513"
                           zFract="0.29095995"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33494"
                           xFract="0.75058531"
                           y3="2.11335"
                           yFract="0.25039692"
                           z3="6.27582"
                           zFract="0.28244014"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18971"
                           xFract="0.49641114"
                           y3="0.04333"
                           yFract="0.00513389"
                           z3="6.47002"
                           zFract="0.29118002"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02176"
                           xFract="0.0025782"
                           y3="6.31896"
                           yFract="0.74869194"
                           z3="8.63503"
                           zFract="0.38861521"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10919"
                           xFract="0.24990403"
                           y3="4.12791"
                           yFract="0.48908886"
                           z3="8.52196"
                           zFract="0.38352655"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.02195"
                           xFract="0.00260071"
                           y3="2.14088"
                           yFract="0.25365877"
                           z3="4.26272"
                           zFract="0.19184158"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.13307"
                           xFract="0.01576659"
                           y3="2.03493"
                           yFract="0.24110545"
                           z3="8.7853"
                           zFract="0.39537804"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12499"
                           xFract="0.25177607"
                           y3="4.21051"
                           yFract="0.49887559"
                           z3="4.29256"
                           zFract="0.19318452"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02676"
                           xFract="0.00317062"
                           y3="6.29273"
                           yFract="0.74558412"
                           z3="4.27992"
                           zFract="0.19261566"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10863"
                           xFract="0.24983768"
                           y3="-0.02379"
                           yFract="-0.00281872"
                           z3="8.7543"
                           zFract="0.3939829"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3590"
                           xFract="0.75343602"
                           y3="4.23367"
                           yFract="0.50161967"
                           z3="4.30903"
                           zFract="0.19392574"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35708"
                           xFract="0.75320853"
                           y3="6.27806"
                           yFract="0.74384597"
                           z3="6.4585"
                           zFract="0.29066157"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.06251"
                           xFract="0.0074064"
                           y3="0.03565"
                           yFract="0.00422393"
                           z3="6.50352"
                           zFract="0.29268767"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35113"
                           xFract="0.75250355"
                           y3="-0.02229"
                           yFract="-0.002641"
                           z3="4.25766"
                           zFract="0.19161386"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34761"
                           xFract="0.75208649"
                           y3="4.21526"
                           yFract="0.49943839"
                           z3="8.68833"
                           zFract="0.39101395"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33267"
                           xFract="0.75031635"
                           y3="-0.06228"
                           yFract="-0.00737915"
                           z3="8.62005"
                           zFract="0.38794104"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01375"
                           xFract="-0.00162915"
                           y3="2.11516"
                           yFract="0.25061137"
                           z3="6.31346"
                           zFract="0.28413411"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13921"
                           xFract="0.2534609"
                           y3="-0.04056"
                           yFract="-0.00480569"
                           z3="6.29779"
                           zFract="0.28342889"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.03065"
                           xFract="0.00363152"
                           y3="-0.03384"
                           yFract="-0.00400948"
                           z3="4.27416"
                           zFract="0.19235644"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00279739"
                           y3="0.03189"
                           yFract="0.00377844"
                           z3="8.72214"
                           zFract="0.39253555"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1127"
                           xFract="0.25031991"
                           y3="2.13405"
                           yFract="0.25284953"
                           z3="4.2610"
                           zFract="0.19176418"/>
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                           x3="2.28505"
                           xFract="0.27074052"
                           y3="2.03134"
                           yFract="0.24068009"
                           z3="8.4682"
                           zFract="0.38110711"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.23733"
                           xFract="0.50205332"
                           y3="2.10444"
                           yFract="0.24934123"
                           z3="6.22955"
                           zFract="0.28035779"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.30904"
                           xFract="0.74751659"
                           y3="0.07588"
                           yFract="0.00899052"
                           z3="6.53296"
                           zFract="0.2940126"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.20818"
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                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.12744"
                           xFract="0.7260"
                           y3="2.06888"
                           yFract="0.24512796"
                           z3="10.22156"
                           zFract="0.4600162"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23313"
                           xFract="0.50155569"
                           y3="4.14728"
                           yFract="0.49138389"
                           z3="6.48872"
                           zFract="0.2920216"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21121"
                           xFract="0.49895853"
                           y3="6.31899"
                           yFract="0.7486955"
                           z3="4.35053"
                           zFract="0.19579343"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.12463"
                           xFract="0.48870024"
                           y3="2.06502"
                           yFract="0.24467062"
                           z3="8.81505"
                           zFract="0.39671692"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21518"
                           xFract="0.49942891"
                           y3="2.12177"
                           yFract="0.25139455"
                           z3="4.2373"
                           zFract="0.19069757"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1380"
                           xFract="0.25331754"
                           y3="2.06869"
                           yFract="0.24510545"
                           z3="6.41442"
                           zFract="0.28867777"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00504"
                           xFract="-0.00059716"
                           y3="4.1549"
                           yFract="0.49228673"
                           z3="6.51015"
                           zFract="0.29298605"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20459"
                           xFract="0.49817417"
                           y3="6.31701"
                           yFract="0.7484609"
                           z3="8.59681"
                           zFract="0.38689514"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12262"
                           xFract="0.25149526"
                           y3="-0.0414"
                           yFract="-0.00490521"
                           z3="4.24012"
                           zFract="0.19082448"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.0954"
                           xFract="0.24827014"
                           y3="6.31135"
                           yFract="0.74779028"
                           z3="6.46476"
                           zFract="0.29094329"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33583"
                           xFract="0.75069076"
                           y3="2.11358"
                           yFract="0.25042417"
                           z3="6.27525"
                           zFract="0.28241449"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19001"
                           xFract="0.49644668"
                           y3="0.04351"
                           yFract="0.00515521"
                           z3="6.47047"
                           zFract="0.29120027"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02172"
                           xFract="0.00257346"
                           y3="6.31897"
                           yFract="0.74869313"
                           z3="8.63445"
                           zFract="0.38858911"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10906"
                           xFract="0.24988863"
                           y3="4.12769"
                           yFract="0.4890628"
                           z3="8.52152"
                           zFract="0.38350675"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.02165"
                           xFract="0.00256517"
                           y3="2.14083"
                           yFract="0.25365284"
                           z3="4.26225"
                           zFract="0.19182043"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.13384"
                           xFract="0.01585782"
                           y3="2.03396"
                           yFract="0.24099052"
                           z3="8.78477"
                           zFract="0.39535419"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12459"
                           xFract="0.25172867"
                           y3="4.21071"
                           yFract="0.49889929"
                           z3="4.29221"
                           zFract="0.19316877"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02651"
                           xFract="0.003141"
                           y3="6.2926"
                           yFract="0.74556872"
                           z3="4.27943"
                           zFract="0.19259361"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10814"
                           xFract="0.24977962"
                           y3="-0.02344"
                           yFract="-0.00277725"
                           z3="8.75401"
                           zFract="0.39396985"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35896"
                           xFract="0.75343128"
                           y3="4.23408"
                           yFract="0.50166825"
                           z3="4.30871"
                           zFract="0.19391134"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35725"
                           xFract="0.75322867"
                           y3="6.27807"
                           yFract="0.74384716"
                           z3="6.45842"
                           zFract="0.29065797"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.06259"
                           xFract="0.00741588"
                           y3="0.03547"
                           yFract="0.00420261"
                           z3="6.50331"
                           zFract="0.29267822"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35115"
                           xFract="0.75250592"
                           y3="-0.02244"
                           yFract="-0.00265877"
                           z3="4.25749"
                           zFract="0.19160621"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3473"
                           xFract="0.75204976"
                           y3="4.21468"
                           yFract="0.49936967"
                           z3="8.68806"
                           zFract="0.3910018"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a40"
                           x3="6.33236"
                           xFract="0.75027962"
                           y3="-0.06217"
                           yFract="-0.00736611"
                           z3="8.62016"
                           zFract="0.38794599"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.01329"
                           xFract="-0.00157464"
                           y3="2.11467"
                           yFract="0.25055332"
                           z3="6.31262"
                           zFract="0.28409631"/>
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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"
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                           xFract="0.25347749"
                           y3="-0.04032"
                           yFract="-0.00477725"
                           z3="6.29747"
                           zFract="0.28341449"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.03067"
                           xFract="0.00363389"
                           y3="-0.03419"
                           yFract="-0.00405095"
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                           zFract="0.19235194"/>
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                           xFract="-0.002859"
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                           yFract="0.00370616"
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                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.72602607"
                           y3="2.06937"
                           yFract="0.24518602"
                           z3="10.22186"
                           zFract="0.4600297"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.23303"
                           xFract="0.50154384"
                           y3="4.1471"
                           yFract="0.49136256"
                           z3="6.48888"
                           zFract="0.2920288"/>
                     <atom elementType="Ni"
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                           x3="4.21139"
                           xFract="0.49897986"
                           y3="6.31874"
                           yFract="0.74866588"
                           z3="4.35052"
                           zFract="0.19579298"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.1259"
                           xFract="0.48885071"
                           y3="2.06483"
                           yFract="0.2446481"
                           z3="8.81477"
                           zFract="0.39670432"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21489"
                           xFract="0.49939455"
                           y3="2.12166"
                           yFract="0.25138152"
                           z3="4.23739"
                           zFract="0.19070162"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.13788"
                           xFract="0.25330332"
                           y3="2.06847"
                           yFract="0.24507938"
                           z3="6.41513"
                           zFract="0.28870972"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0052"
                           xFract="-0.00061611"
                           y3="4.15493"
                           yFract="0.49229028"
                           z3="6.50996"
                           zFract="0.2929775"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2046"
                           xFract="0.49817536"
                           y3="6.31694"
                           yFract="0.74845261"
                           z3="8.59689"
                           zFract="0.38689874"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12264"
                           xFract="0.25149763"
                           y3="-0.04109"
                           yFract="-0.00486848"
                           z3="4.24007"
                           zFract="0.19082223"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09536"
                           xFract="0.2482654"
                           y3="6.31115"
                           yFract="0.74776659"
                           z3="6.46494"
                           zFract="0.2909514"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33539"
                           xFract="0.75063863"
                           y3="2.11347"
                           yFract="0.25041114"
                           z3="6.27554"
                           zFract="0.28242754"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18986"
                           xFract="0.49642891"
                           y3="0.04342"
                           yFract="0.00514455"
                           z3="6.47025"
                           zFract="0.29119037"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02174"
                           xFract="0.00257583"
                           y3="6.31896"
                           yFract="0.74869194"
                           z3="8.63474"
                           zFract="0.38860216"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10912"
                           xFract="0.24989573"
                           y3="4.1278"
                           yFract="0.48907583"
                           z3="8.52174"
                           zFract="0.38351665"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0218"
                           xFract="0.00258294"
                           y3="2.14085"
                           yFract="0.25365521"
                           z3="4.26248"
                           zFract="0.19183078"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.13346"
                           xFract="0.0158128"
                           y3="2.03444"
                           yFract="0.24104739"
                           z3="8.78504"
                           zFract="0.39536634"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="2.12479"
                           xFract="0.25175237"
                           y3="4.21061"
                           yFract="0.49888744"
                           z3="4.29238"
                           zFract="0.19317642"/>
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                           id="a27"
                           x3="0.02664"
                           xFract="0.0031564"
                           y3="6.29266"
                           yFract="0.74557583"
                           z3="4.27968"
                           zFract="0.19260486"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10839"
                           xFract="0.24980924"
                           y3="-0.02362"
                           yFract="-0.00279858"
                           z3="8.75415"
                           zFract="0.39397615"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35898"
                           xFract="0.75343365"
                           y3="4.23388"
                           yFract="0.50164455"
                           z3="4.30887"
                           zFract="0.19391854"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75321801"
                           y3="6.27806"
                           yFract="0.74384597"
                           z3="6.45846"
                           zFract="0.29065977"/>
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                           xFract="0.00741114"
                           y3="0.03556"
                           yFract="0.00421327"
                           z3="6.50341"
                           zFract="0.29268272"/>
                     <atom elementType="Zn"
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                           xFract="0.75250474"
                           y3="-0.02237"
                           yFract="-0.00265047"
                           z3="4.25758"
                           zFract="0.19161026"/>
                     <atom elementType="Zn"
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                           x3="6.34746"
                           xFract="0.75206872"
                           y3="4.21497"
                           yFract="0.49940403"
                           z3="8.68819"
                           zFract="0.39100765"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75029858"
                           y3="-0.06223"
                           yFract="-0.00737322"
                           z3="8.62011"
                           zFract="0.38794374"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.0016019"
                           y3="2.11491"
                           yFract="0.25058175"
                           z3="6.31304"
                           zFract="0.28411521"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25346919"
                           y3="-0.04044"
                           yFract="-0.00479147"
                           z3="6.29763"
                           zFract="0.28342169"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.03066"
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                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.12741"
                           xFract="0.72599645"
                           y3="2.0667"
                           yFract="0.24486967"
                           z3="10.22325"
                           zFract="0.46009226"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23206"
                           xFract="0.50142891"
                           y3="4.14908"
                           yFract="0.49159716"
                           z3="6.48856"
                           zFract="0.2920144"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20794"
                           xFract="0.49857109"
                           y3="6.31905"
                           yFract="0.74870261"
                           z3="4.35061"
                           zFract="0.19579703"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.1239"
                           xFract="0.48861374"
                           y3="2.06806"
                           yFract="0.24503081"
                           z3="8.80925"
                           zFract="0.3964559"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21627"
                           xFract="0.49955806"
                           y3="2.12029"
                           yFract="0.25121919"
                           z3="4.23161"
                           zFract="0.19044149"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.13925"
                           xFract="0.25346564"
                           y3="2.06846"
                           yFract="0.2450782"
                           z3="6.40933"
                           zFract="0.28844869"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00453"
                           xFract="-0.00053673"
                           y3="4.1538"
                           yFract="0.4921564"
                           z3="6.5109"
                           zFract="0.2930198"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20102"
                           xFract="0.49775118"
                           y3="6.31535"
                           yFract="0.74826422"
                           z3="8.59816"
                           zFract="0.3869559"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12228"
                           xFract="0.25145498"
                           y3="-0.04158"
                           yFract="-0.00492654"
                           z3="4.23774"
                           zFract="0.19071737"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09453"
                           xFract="0.24816706"
                           y3="6.31294"
                           yFract="0.74797867"
                           z3="6.46347"
                           zFract="0.29088524"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33746"
                           xFract="0.75088389"
                           y3="2.11396"
                           yFract="0.25046919"
                           z3="6.2766"
                           zFract="0.28247525"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18989"
                           xFract="0.49643246"
                           y3="0.04516"
                           yFract="0.00535071"
                           z3="6.47035"
                           zFract="0.29119487"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02217"
                           xFract="0.00262678"
                           y3="6.31817"
                           yFract="0.74859834"
                           z3="8.63508"
                           zFract="0.38861746"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10781"
                           xFract="0.24974052"
                           y3="4.13142"
                           yFract="0.48950474"
                           z3="8.51975"
                           zFract="0.38342709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.02436"
                           xFract="0.00288626"
                           y3="2.1397"
                           yFract="0.25351896"
                           z3="4.25837"
                           zFract="0.19164581"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.13324"
                           xFract="0.01578673"
                           y3="2.03307"
                           yFract="0.24088507"
                           z3="8.78349"
                           zFract="0.39529658"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12347"
                           xFract="0.25159597"
                           y3="4.21124"
                           yFract="0.49896209"
                           z3="4.29004"
                           zFract="0.19307111"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02696"
                           xFract="0.00319431"
                           y3="6.29052"
                           yFract="0.74532227"
                           z3="4.27711"
                           zFract="0.1924892"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10479"
                           xFract="0.2493827"
                           y3="-0.02627"
                           yFract="-0.00311256"
                           z3="8.75262"
                           zFract="0.39390729"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35835"
                           xFract="0.753359"
                           y3="4.23588"
                           yFract="0.50188152"
                           z3="4.30733"
                           zFract="0.19384923"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35817"
                           xFract="0.75333768"
                           y3="6.27748"
                           yFract="0.74377725"
                           z3="6.45938"
                           zFract="0.29070117"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.06474"
                           xFract="0.00767062"
                           y3="0.03511"
                           yFract="0.00415995"
                           z3="6.50231"
                           zFract="0.29263321"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35041"
                           xFract="0.75241825"
                           y3="-0.02081"
                           yFract="-0.00246564"
                           z3="4.25546"
                           zFract="0.19151485"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34645"
                           xFract="0.75194905"
                           y3="4.21166"
                           yFract="0.49901185"
                           z3="8.68639"
                           zFract="0.39092664"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33218"
                           xFract="0.75025829"
                           y3="-0.06229"
                           yFract="-0.00738033"
                           z3="8.61956"
                           zFract="0.38791899"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01233"
                           xFract="-0.0014609"
                           y3="2.11506"
                           yFract="0.25059953"
                           z3="6.31209"
                           zFract="0.28407246"/>
                     <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="2.13834"
                           xFract="0.25335782"
                           y3="-0.03747"
                           yFract="-0.00443957"
                           z3="6.29834"
                           zFract="0.28345365"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03051"
                           xFract="0.00361493"
                           y3="-0.03518"
                           yFract="-0.00416825"
                           z3="4.27308"
                           zFract="0.19230783"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02605"
                           xFract="-0.00308649"
                           y3="0.02962"
                           yFract="0.00350948"
                           z3="8.72304"
                           zFract="0.39257606"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11275"
                           xFract="0.25032583"
                           y3="2.13673"
                           yFract="0.25316706"
                           z3="4.26189"
                           zFract="0.19180423"/>
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                           xFract="0.27107938"
                           y3="2.02994"
                           yFract="0.24051422"
                           z3="8.46487"
                           zFract="0.38095725"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50190403"
                           y3="2.10623"
                           yFract="0.24955332"
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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="0.747391"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5014372"
                           y3="0.0748"
                           yFract="0.00886256"
                           z3="8.62498"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.7520"
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                           yFract="0.24746801"
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                           xFract="0.71601185"
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                           yFract="0.24964929"
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                           zFract="0.41614806"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00106398"
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                           yFract="0.7454372"
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                           zFract="0.29725923"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.11007"
                           xFract="0.25000829"
                           y3="4.19324"
                           yFract="0.49682938"
                           z3="6.46747"
                           zFract="0.29106526"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.01210427"
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                           xFract="0.0045782"
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                           yFract="0.48303199"
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                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.78">
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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="0.72600237"
                           y3="2.06721"
                           yFract="0.24493009"
                           z3="10.22299"
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                           xFract="0.5000"
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                           yFract="0.7500"
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                           zFract="0.0000"/>
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                           y3="4.1487"
                           yFract="0.49155213"
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                           zFract="0.2920171"/>
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                           xFract="0.4986481"
                           y3="6.31899"
                           yFract="0.7486955"
                           z3="4.35059"
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                           xFract="0.7500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.48865877"
                           y3="2.06745"
                           yFract="0.24495853"
                           z3="8.81029"
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                     <atom elementType="Ni"
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                           x3="4.21601"
                           xFract="0.49952725"
                           y3="2.12055"
                           yFract="0.25125"
                           z3="4.23271"
                           zFract="0.190491"/>
                     <atom elementType="Ni"
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                           xFract="0.25343483"
                           y3="2.06846"
                           yFract="0.2450782"
                           z3="6.41043"
                           zFract="0.2884982"/>
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                           xFract="-0.00055213"
                           y3="4.15401"
                           yFract="0.49218128"
                           z3="6.51072"
                           zFract="0.2930117"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2017"
                           xFract="0.49783175"
                           y3="6.31565"
                           yFract="0.74829976"
                           z3="8.59792"
                           zFract="0.38694509"/>
                     <atom elementType="Mg"
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                           x3="2.12235"
                           xFract="0.25146327"
                           y3="-0.04149"
                           yFract="-0.00491588"
                           z3="4.23818"
                           zFract="0.19073717"/>
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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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                           id="a15"
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                           xFract="0.24818602"
                           y3="6.3126"
                           yFract="0.74793839"
                           z3="6.46375"
                           zFract="0.29089784"/>
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                           x3="6.33706"
                           xFract="0.75083649"
                           y3="2.11387"
                           yFract="0.25045853"
                           z3="6.2764"
                           zFract="0.28246625"/>
                     <atom elementType="Mg"
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                           xFract="0.49643246"
                           y3="0.04483"
                           yFract="0.00531161"
                           z3="6.47033"
                           zFract="0.29119397"/>
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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="0.02208"
                           xFract="0.00261611"
                           y3="6.31832"
                           yFract="0.74861611"
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                           zFract="0.38861476"/>
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                           x3="2.10806"
                           xFract="0.24977014"
                           y3="4.13073"
                           yFract="0.48942299"
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                           zFract="0.38344419"/>
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                           x3="0.02388"
                           xFract="0.00282938"
                           y3="2.13992"
                           yFract="0.25354502"
                           z3="4.25915"
                           zFract="0.19168092"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.01579147"
                           y3="2.03333"
                           yFract="0.24091588"
                           z3="8.78378"
                           zFract="0.39530963"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.25162559"
                           y3="4.21112"
                           yFract="0.49894787"
                           z3="4.29049"
                           zFract="0.19309136"/>
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                           xFract="0.0031872"
                           y3="6.29093"
                           yFract="0.74537085"
                           z3="4.27759"
                           zFract="0.1925108"/>
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                           x3="2.10548"
                           xFract="0.24946445"
                           y3="-0.02577"
                           yFract="-0.00305332"
                           z3="8.75291"
                           zFract="0.39392034"/>
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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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                           xFract="0.75337322"
                           y3="4.2355"
                           yFract="0.50183649"
                           z3="4.30762"
                           zFract="0.19386229"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           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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                           y3="6.27759"
                           yFract="0.74379028"
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                           zFract="0.29069352"/>
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                           xFract="0.00762085"
                           y3="0.03519"
                           yFract="0.00416943"
                           z3="6.50252"
                           zFract="0.29264266"/>
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                           xFract="0.75243483"
                           y3="-0.0211"
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                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
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                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <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="6.12716"
                           xFract="0.72596682"
                           y3="2.06678"
                           yFract="0.24487915"
                           z3="10.2214"
                           zFract="0.460009"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23209"
                           xFract="0.50143246"
                           y3="4.14902"
                           yFract="0.49159005"
                           z3="6.4884"
                           zFract="0.2920072"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2085"
                           xFract="0.49863744"
                           y3="6.31898"
                           yFract="0.74869431"
                           z3="4.35057"
                           zFract="0.19579523"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.12483"
                           xFract="0.48872393"
                           y3="2.06741"
                           yFract="0.24495379"
                           z3="8.8091"
                           zFract="0.39644914"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21619"
                           xFract="0.49954858"
                           y3="2.12033"
                           yFract="0.25122393"
                           z3="4.23178"
                           zFract="0.19044914"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.13924"
                           xFract="0.25346445"
                           y3="2.0685"
                           yFract="0.24508294"
                           z3="6.40969"
                           zFract="0.2884649"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00462"
                           xFract="-0.00054739"
                           y3="4.15373"
                           yFract="0.4921481"
                           z3="6.51057"
                           zFract="0.29300495"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20115"
                           xFract="0.49776659"
                           y3="6.31543"
                           yFract="0.7482737"
                           z3="8.59814"
                           zFract="0.386955"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12232"
                           xFract="0.25145972"
                           y3="-0.04143"
                           yFract="-0.00490877"
                           z3="4.23769"
                           zFract="0.19071512"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09455"
                           xFract="0.24816943"
                           y3="6.31295"
                           yFract="0.74797986"
                           z3="6.46325"
                           zFract="0.29087534"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33724"
                           xFract="0.75085782"
                           y3="2.11377"
                           yFract="0.25044668"
                           z3="6.27646"
                           zFract="0.28246895"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.18992"
                           xFract="0.49643602"
                           y3="0.04523"
                           yFract="0.005359"
                           z3="6.47037"
                           zFract="0.29119577"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02183"
                           xFract="0.00258649"
                           y3="6.31819"
                           yFract="0.74860071"
                           z3="8.63473"
                           zFract="0.38860171"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10771"
                           xFract="0.24972867"
                           y3="4.13121"
                           yFract="0.48947986"
                           z3="8.51937"
                           zFract="0.38340999"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0243"
                           xFract="0.00287915"
                           y3="2.13977"
                           yFract="0.25352725"
                           z3="4.25846"
                           zFract="0.19164986"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.13306"
                           xFract="0.0157654"
                           y3="2.03296"
                           yFract="0.24087204"
                           z3="8.78342"
                           zFract="0.39529343"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12352"
                           xFract="0.2516019"
                           y3="4.21134"
                           yFract="0.49897393"
                           z3="4.28992"
                           zFract="0.19306571"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02693"
                           xFract="0.00319076"
                           y3="6.29048"
                           yFract="0.74531754"
                           z3="4.2769"
                           zFract="0.19247975"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10483"
                           xFract="0.24938744"
                           y3="-0.02627"
                           yFract="-0.00311256"
                           z3="8.75257"
                           zFract="0.39390504"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35843"
                           xFract="0.75336848"
                           y3="4.23587"
                           yFract="0.50188033"
                           z3="4.30734"
                           zFract="0.19384968"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3580"
                           xFract="0.75331754"
                           y3="6.27759"
                           yFract="0.74379028"
                           z3="6.45947"
                           zFract="0.29070522"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.06452"
                           xFract="0.00764455"
                           y3="0.03522"
                           yFract="0.00417299"
                           z3="6.50223"
                           zFract="0.29262961"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35039"
                           xFract="0.75241588"
                           y3="-0.02089"
                           yFract="-0.00247512"
                           z3="4.25549"
                           zFract="0.1915162"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3464"
                           xFract="0.75194313"
                           y3="4.21167"
                           yFract="0.49901303"
                           z3="8.68625"
                           zFract="0.39092034"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33199"
                           xFract="0.75023578"
                           y3="-0.06231"
                           yFract="-0.0073827"
                           z3="8.61946"
                           zFract="0.38791449"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01233"
                           xFract="-0.0014609"
                           y3="2.1151"
                           yFract="0.25060427"
                           z3="6.31197"
                           zFract="0.28406706"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13838"
                           xFract="0.25336256"
                           y3="-0.03751"
                           yFract="-0.00444431"
                           z3="6.29816"
                           zFract="0.28344554"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00362796"
                           y3="-0.03518"
                           yFract="-0.00416825"
                           z3="4.2730"
                           zFract="0.19230423"/>
                     <atom elementType="O"
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                           xFract="-0.00307938"
                           y3="0.0296"
                           yFract="0.00350711"
                           z3="8.72287"
                           zFract="0.39256841"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2503282"
                           y3="2.13678"
                           yFract="0.25317299"
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                           xFract="0.27100474"
                           y3="2.03011"
                           yFract="0.24053436"
                           z3="8.46462"
                           zFract="0.38094599"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50191469"
                           y3="2.1064"
                           yFract="0.24957346"
                           z3="6.22735"
                           zFract="0.28025878"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74739573"
                           y3="0.07688"
                           yFract="0.009109"
                           z3="6.53561"
                           zFract="0.29413186"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49856991"
                           y3="-0.06675"
                           yFract="-0.00790877"
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                     <atom elementType="O"
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                           xFract="0.50140284"
                           y3="0.07498"
                           yFract="0.00888389"
                           z3="8.62472"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </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 0.004 0.012 0.008 -0.001 -0.003 0.007 -0.000 0.005 0.010 0.001 -0.001 0.005 0.002 0.001 0.002 0.005 -0.000 -0.001 0.003 0.003 -0.001 0.010 -0.003 0.003 0.003 0.002 -0.004 -0.006 0.010 0.005 -0.002 -0.001 0.005 -0.002 -0.001 0.001 0.004 -0.003 -0.002 0.005 0.009 0.006 0.005 0.005 -0.001 -0.003 0.006 0.006 0.000 0.008 0.013 0.005 0.000 0.010 0.011 -0.003 0.007 0.002 -0.000 -0.001 0.004 -0.000 0.011 0.006 -0.001 0.003 0.007 -0.000 -0.002 0.017 0.009 0.003 0.009 0.007 0.011 0.004 0.007 -0.001 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.009 0.006 0.009 0.008 -0.002 0.002 0.005 -0.001 0.005 0.009 0.002 -0.002 0.006 0.003 0.002 0.003 0.005 0.000 -0.002 0.004 0.003 0.001 0.006 -0.001 -0.001 0.004 0.001 -0.004 0.003 0.001 0.004 0.003 -0.000 0.006 -0.003 -0.001 0.005 0.002 -0.003 -0.001 0.050 0.109 0.099 0.062 0.072 -0.031 -0.040 0.064 0.051 -0.010 0.088 0.187 0.056 0.003 0.167 0.098 -0.039 0.063 0.019 -0.002 -0.014 0.040 -0.095 0.092 -0.006 -0.119 0.044 0.148 -0.050 -0.033 0.239 0.122 0.066 0.084 0.057 0.041 0.065 0.080 -0.044 -0.006</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.521 1.490 1.097 1.160 1.447 -0.148 1.394 1.468 1.372 1.525 0.001 -0.001 0.002 0.001 0.001 0.001 0.002 -0.000 -0.001 0.001 -0.502 -0.075 -0.051 0.579 -0.513 -0.375 -0.405 0.256 -0.387 -0.240 -0.001 0.015 0.001 0.006 -0.007 -0.001 0.017 -0.007 -0.006 0.004 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 1.538 1.500 1.117 1.176 1.444 -0.149 1.406 1.466 1.383 1.543 0.004 -0.004 0.014 0.006 0.005 0.007 0.011 -0.000 -0.005 0.008 -0.497 -0.075 -0.035 0.575 -0.511 -0.368 -0.401 0.247 -0.390 -0.229 0.007 0.016 -0.001 0.018 -0.013 -0.003 0.023 -0.002 -0.012 0.002 0.055 0.118 0.106 0.067 0.078 -0.032 -0.043 0.070 0.057 -0.010 0.096 0.200 0.060 0.004 0.177 0.109 -0.042 0.070 0.021 -0.002 -0.015 0.044 -0.096 0.102 -0.001 -0.120 0.047 0.155 -0.050 -0.035 0.256 0.131 0.069 0.094 0.064 0.052 0.069 0.087 -0.045 -0.006</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.274</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.869</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.639</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">12.782</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-425.76886606</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-425.75075530</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-425.75981068</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5284</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3918216E-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="6.12686"
                        xFract="0.72593128"
                        y3="2.06636"
                        yFract="0.24482938"
                        z3="10.22168"
                        zFract="0.4600216"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.23203"
                        xFract="0.50142536"
                        y3="4.14921"
                        yFract="0.49161256"
                        z3="6.48802"
                        zFract="0.2919901"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.20914"
                        xFract="0.49871327"
                        y3="6.31894"
                        yFract="0.74868957"
                        z3="4.35049"
                        zFract="0.19579163"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.12604"
                        xFract="0.4888673"
                        y3="2.06652"
                        yFract="0.24484834"
                        z3="8.80812"
                        zFract="0.39640504"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.21622"
                        xFract="0.49955213"
                        y3="2.12026"
                        yFract="0.25121564"
                        z3="4.23136"
                        zFract="0.19043024"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.13941"
                        xFract="0.2534846"
                        y3="2.06867"
                        yFract="0.24510308"
                        z3="6.40959"
                        zFract="0.2884604"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="-0.00469"
                        xFract="-0.00055569"
                        y3="4.15341"
                        yFract="0.49211019"
                        z3="6.50998"
                        zFract="0.2929784"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.20094"
                        xFract="0.49774171"
                        y3="6.31537"
                        yFract="0.74826659"
                        z3="8.59824"
                        zFract="0.3869595"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.12237"
                        xFract="0.25146564"
                        y3="-0.0412"
                        yFract="-0.00488152"
                        z3="4.23721"
                        zFract="0.19069352"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.09449"
                        xFract="0.24816232"
                        y3="6.31325"
                        yFract="0.7480154"
                        z3="6.46253"
                        zFract="0.29084293"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.33713"
                        xFract="0.75084479"
                        y3="2.11349"
                        yFract="0.25041351"
                        z3="6.27619"
                        zFract="0.2824568"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.18996"
                        xFract="0.49644076"
                        y3="0.04561"
                        yFract="0.00540403"
                        z3="6.47043"
                        zFract="0.29119847"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="0.02113"
                        xFract="0.00250355"
                        y3="6.31812"
                        yFract="0.74859242"
                        z3="8.6339"
                        zFract="0.38856436"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="2.10731"
                        xFract="0.24968128"
                        y3="4.13117"
                        yFract="0.48947512"
                        z3="8.51818"
                        zFract="0.38335644"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="0.02446"
                        xFract="0.0028981"
                        y3="2.13975"
                        yFract="0.25352488"
                        z3="4.25813"
                        zFract="0.19163501"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.13269"
                        xFract="0.01572156"
                        y3="2.03245"
                        yFract="0.24081161"
                        z3="8.78302"
                        zFract="0.39527543"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.12345"
                        xFract="0.2515936"
                        y3="4.21167"
                        yFract="0.49901303"
                        z3="4.28925"
                        zFract="0.19303555"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="0.02691"
                        xFract="0.00318839"
                        y3="6.29014"
                        yFract="0.74527725"
                        z3="4.27606"
                        zFract="0.19244194"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.1044"
                        xFract="0.24933649"
                        y3="-0.02657"
                        yFract="-0.0031481"
                        z3="8.7522"
                        zFract="0.39388839"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.3585"
                        xFract="0.75337678"
                        y3="4.23611"
                        yFract="0.50190877"
                        z3="4.30716"
                        zFract="0.19384158"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="6.35777"
                        xFract="0.75329028"
                        y3="6.27776"
                        yFract="0.74381043"
                        z3="6.45978"
                        zFract="0.29071917"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="0.06435"
                        xFract="0.00762441"
                        y3="0.0354"
                        yFract="0.00419431"
                        z3="6.50187"
                        zFract="0.29261341"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="6.35025"
                        xFract="0.75239929"
                        y3="-0.02088"
                        yFract="-0.00247393"
                        z3="4.25525"
                        zFract="0.1915054"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="6.34607"
                        xFract="0.75190403"
                        y3="4.21116"
                        yFract="0.49895261"
                        z3="8.68574"
                        zFract="0.39089739"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="6.33151"
                        xFract="0.75017891"
                        y3="-0.06235"
                        yFract="-0.00738744"
                        z3="8.61919"
                        zFract="0.38790234"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a42"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a43"
                        x3="-0.01219"
                        xFract="-0.00144431"
                        y3="2.11513"
                        yFract="0.25060782"
                        z3="6.3115"
                        zFract="0.2840459"/>
                  <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="2.13836"
                        xFract="0.25336019"
                        y3="-0.03722"
                        yFract="-0.00440995"
                        z3="6.29779"
                        zFract="0.28342889"/>
                  <atom elementType="O"
                        id="a46"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a47"
                        x3="0.0308"
                        xFract="0.00364929"
                        y3="-0.03528"
                        yFract="-0.00418009"
                        z3="4.27269"
                        zFract="0.19229028"/>
                  <atom elementType="O"
                        id="a48"
                        x3="-0.02618"
                        xFract="-0.0031019"
                        y3="0.02927"
                        yFract="0.00346801"
                        z3="8.72257"
                        zFract="0.39255491"/>
                  <atom elementType="O"
                        id="a49"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.11285"
                        xFract="0.25033768"
                        y3="2.13721"
                        yFract="0.25322393"
                        z3="4.26186"
                        zFract="0.19180288"/>
                  <atom elementType="O"
                        id="a51"
                        x3="2.28648"
                        xFract="0.27090995"
                        y3="2.03026"
                        yFract="0.24055213"
                        z3="8.46364"
                        zFract="0.38090189"/>
                  <atom elementType="O"
                        id="a52"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a53"
                        x3="4.23623"
                        xFract="0.50192299"
                        y3="2.10696"
                        yFract="0.24963981"
                        z3="6.22647"
                        zFract="0.28021917"/>
                  <atom elementType="O"
                        id="a54"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a55"
                        x3="6.30798"
                        xFract="0.747391"
                        y3="0.07738"
                        yFract="0.00916825"
                        z3="6.53592"
                        zFract="0.29414581"/>
                  <atom elementType="O"
                        id="a56"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.20787"
                        xFract="0.4985628"
                        y3="-0.06643"
                        yFract="-0.00787085"
                        z3="4.27847"
                        zFract="0.19255041"/>
                  <atom elementType="O"
                        id="a58"
                        x3="4.23121"
                        xFract="0.5013282"
                        y3="0.07556"
                        yFract="0.00895261"
                        z3="8.62443"
                        zFract="0.38813816"/>
                  <atom elementType="O"
                        id="a59"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a60"
                        x3="6.34724"
                        xFract="0.75204265"
                        y3="2.08877"
                        yFract="0.2474846"
                        z3="4.25102"
                        zFract="0.19131503"/>
                  <atom elementType="O"
                        id="a61"
                        x3="6.04268"
                        xFract="0.71595735"
                        y3="2.10698"
                        yFract="0.24964218"
                        z3="9.24861"
                        zFract="0.41622907"/>
                  <atom elementType="O"
                        id="a62"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a63"
                        x3="-0.0084"
                        xFract="-0.00099526"
                        y3="6.29134"
                        yFract="0.74541943"
                        z3="6.60435"
                        zFract="0.29722547"/>
                  <atom elementType="O"
                        id="a64"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a65"
                        x3="2.11008"
                        xFract="0.25000948"
                        y3="4.19381"
                        yFract="0.49689692"
                        z3="6.46617"
                        zFract="0.29100675"/>
                  <atom elementType="O"
                        id="a66"
                        x3="0.0000"
                        xFract="0.0000"
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      </module>
   </module>
</module>
